diff --git a/regtest/.gitignore b/regtest/.gitignore
index e0fa2957c0eedf46e72c27c6c848909bf4306297..53f6adae9360e84cf797d8a2b2139e8cb1859c41 100644
--- a/regtest/.gitignore
+++ b/regtest/.gitignore
@@ -6,6 +6,7 @@
!/function
!/analysis
!/basic
+!/crystallization
!/multicolvar
!/secondarystructure
!/trajectories
@@ -16,4 +17,3 @@
# These files we just want to ignore completely
tmp
report.txt
-crystallization
diff --git a/regtest/crystallization/.gitignore b/regtest/crystallization/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..1774e730ac0b0f39a477383ecc38e28eec46c933
--- /dev/null
+++ b/regtest/crystallization/.gitignore
@@ -0,0 +1,2 @@
+tmp
+report.txt
diff --git a/regtest/crystallization/Makefile b/regtest/crystallization/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..42480767ae852294cf2d7269ac5a1c16064d1849
--- /dev/null
+++ b/regtest/crystallization/Makefile
@@ -0,0 +1,2 @@
+include ../scripts/module.make
+
diff --git a/regtest/crystallization/rt-average-vec/LJ75C_global-minima.xyz b/regtest/crystallization/rt-average-vec/LJ75C_global-minima.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a7838540c0ffca19332460bf2432370d44f17ef
--- /dev/null
+++ b/regtest/crystallization/rt-average-vec/LJ75C_global-minima.xyz
@@ -0,0 +1,77 @@
+75
+20.0 20.0 20.0
+ Ar 2.156314665600000 0.332416216700000 0.513126025200000
+ Ar -2.156300474800000 -0.332412410700000 -0.513124876500000
+ Ar -0.702793674600000 2.171863642800000 -0.858784503500000
+ Ar 0.659045453900000 1.787780916200000 -1.522472201000000
+ Ar 0.798449910200000 -2.248251783800000 0.506226343900000
+ Ar -0.022636417900000 -2.295872820200000 -0.822727880400000
+ Ar -0.756863594600000 -1.513752823700000 1.756176946900000
+ Ar 0.051864419700000 -0.348964899200000 2.413282592900000
+ Ar 0.114224421200000 -1.090981090200000 -2.178339734900000
+ Ar -0.034338688200000 2.145430444700000 1.159468509200000
+ Ar 1.070320378200000 0.145259276700000 -2.186711386800000
+ Ar -1.177239405500000 1.247469885700000 1.733878573200000
+ Ar 0.010844723900000 -0.018042493100000 -2.438845596400000
+ Ar -1.093809429700000 1.982092729600000 0.907363491000000
+ Ar -0.117770227300000 1.410814751600000 1.985981610200000
+ Ar 1.173690836800000 -0.927676514000000 -1.926197168900000
+ Ar -1.007603949500000 -0.512322527600000 2.161176171000000
+ Ar 0.302601633400000 -1.350397093600000 2.008299558700000
+ Ar -0.261011523000000 -2.411582646900000 0.254092900100000
+ Ar 1.036829515600000 -2.132552598000000 -0.570596656300000
+ Ar 0.356676405400000 2.335191057400000 -0.606680557200000
+ Ar -0.400425624500000 1.624470895400000 -1.774581006300000
+ Ar 1.349148818900000 0.926092205800000 -1.454662633700000
+ Ar -0.564466336500000 -1.552560006200000 -1.436945362700000
+ Ar -1.378122819300000 1.696930711100000 -0.122776624400000
+ Ar 1.078388723900000 -1.457641190100000 1.227279110900000
+ Ar 0.575519981700000 0.550681434300000 2.039449397100000
+ Ar -1.545431600800000 0.223683232300000 1.534762826600000
+ Ar -1.042548187100000 -1.784615887600000 0.722556802300000
+ Ar 0.742830086900000 2.023907149300000 0.381913813000000
+ Ar 1.556488992400000 -1.225623767800000 -0.932202708400000
+ Ar -0.771799746600000 0.599152152500000 -1.959385975200000
+ Ar 1.745878547400000 0.627498670300000 -0.470657762200000
+ Ar -1.760343983900000 0.681454293600000 -0.316521837600000
+ Ar -1.354310310500000 -0.940115477200000 -0.972314742200000
+ Ar 1.849356012400000 -0.446260911400000 -0.209937642600000
+ Ar 1.610773063900000 -0.562042410600000 0.867687532800000
+ Ar -1.843837957400000 -0.053731949600000 0.510633022800000
+ Ar 1.359827429100000 0.440160015000000 1.272977638900000
+ Ar 1.443325159700000 1.175334182300000 0.445833172900000
+ Ar -1.592886743700000 -1.055916847200000 0.105328100700000
+ Ar -1.457777920800000 0.133636901400000 -1.233032111000000
+ Ar -1.076487121600000 1.148907502800000 -1.042104966700000
+ Ar 0.828272207800000 -0.453763210700000 1.634879884000000
+ Ar 1.319158943500000 -1.342662121700000 0.147803726500000
+ Ar -0.804802818000000 -1.670085100500000 -0.357641985000000
+ Ar -0.669308472100000 -0.477199145600000 -1.699732539500000
+ Ar 0.660344455700000 1.288464576900000 1.211845922900000
+ Ar 1.047478118400000 1.476333464500000 -0.536671658000000
+ Ar -1.295696717800000 -0.781217521500000 1.129462457400000
+ Ar 1.454651107900000 -0.149798804300000 -1.194276651500000
+ Ar -1.463622086600000 0.961017498400000 0.706433381100000
+ Ar 0.017818765500000 -1.612093134200000 0.969488030600000
+ Ar -0.482253277000000 0.385020251300000 1.777145426100000
+ Ar -0.315878924400000 1.850046605700000 0.128851061600000
+ Ar 0.287065951400000 0.758371962700000 -1.697510602900000
+ Ar 0.493241127600000 -1.381350362800000 -1.177970225000000
+ Ar -0.232532468700000 -0.614374457300000 1.375192981300000
+ Ar 0.255877017100000 -1.498767288700000 -0.104386431400000
+ Ar -0.014431970900000 1.305992147000000 -0.785402010600000
+ Ar -0.399611419500000 1.119060383400000 0.954295218000000
+ Ar 0.390688302700000 -0.311916192400000 -1.439703399700000
+ Ar -1.068344333300000 -0.164686987700000 -0.254226648300000
+ Ar 1.068339195400000 0.164695077000000 0.254225311900000
+ Ar -0.688853047800000 0.838281616600000 -0.062441472700000
+ Ar 0.374609000600000 1.002225786100000 0.190625601700000
+ Ar -0.388945345900000 0.295265142100000 -0.970914657300000
+ Ar -0.771620441500000 0.109542329000000 0.757460793900000
+ Ar 0.291841482800000 0.273493762700000 1.010522496000000
+ Ar 0.674512112800000 0.459200123500000 -0.717840848000000
+ Ar 0.777079029300000 -0.605146646100000 -0.459410991300000
+ Ar -0.286381855900000 -0.769080419800000 -0.712481556500000
+ Ar 0.540589242000000 -0.719920721500000 0.608779082400000
+ Ar -0.522870216900000 -0.883863029800000 0.355710852500000
+ Ar -0.000006107200000 0.000004299100000 -0.000000755700000
diff --git a/regtest/crystallization/rt-average-vec/Makefile b/regtest/crystallization/rt-average-vec/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-average-vec/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-average-vec/colvar.reference b/regtest/crystallization/rt-average-vec/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f8c55b9298ce5358e0455a1b7f3e5ef3c042e77d
--- /dev/null
+++ b/regtest/crystallization/rt-average-vec/colvar.reference
@@ -0,0 +1,2 @@
+#! FIELDS time a6a
+ 0.000000 0.3079
diff --git a/regtest/crystallization/rt-average-vec/config b/regtest/crystallization/rt-average-vec/config
new file mode 100644
index 0000000000000000000000000000000000000000..2048daf60309595eadf1a6dc9d834de4e1e73784
--- /dev/null
+++ b/regtest/crystallization/rt-average-vec/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz LJ75C_global-minima.xyz"
diff --git a/regtest/crystallization/rt-average-vec/derivatives.reference b/regtest/crystallization/rt-average-vec/derivatives.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d20a6882e1e954bf8a9c1fc479eaa109df78afa7
--- /dev/null
+++ b/regtest/crystallization/rt-average-vec/derivatives.reference
@@ -0,0 +1,235 @@
+#! FIELDS time parameter a6a
+ 0.000000 0 -0.0122
+ 0.000000 1 -0.0019
+ 0.000000 2 -0.0029
+ 0.000000 3 0.0122
+ 0.000000 4 0.0019
+ 0.000000 5 0.0029
+ 0.000000 6 -0.0006
+ 0.000000 7 0.0021
+ 0.000000 8 -0.0015
+ 0.000000 9 0.0006
+ 0.000000 10 0.0023
+ 0.000000 11 -0.0012
+ 0.000000 12 0.0011
+ 0.000000 13 -0.0024
+ 0.000000 14 -0.0001
+ 0.000000 15 -0.0002
+ 0.000000 16 -0.0026
+ 0.000000 17 -0.0003
+ 0.000000 18 -0.0010
+ 0.000000 19 -0.0011
+ 0.000000 20 0.0022
+ 0.000000 21 0.0002
+ 0.000000 22 -0.0010
+ 0.000000 23 0.0025
+ 0.000000 24 0.0000
+ 0.000000 25 -0.0006
+ 0.000000 26 -0.0026
+ 0.000000 27 -0.0001
+ 0.000000 28 0.0020
+ 0.000000 29 0.0018
+ 0.000000 30 0.0013
+ 0.000000 31 -0.0005
+ 0.000000 32 -0.0023
+ 0.000000 33 -0.0013
+ 0.000000 34 0.0018
+ 0.000000 35 0.0014
+ 0.000000 36 0.0001
+ 0.000000 37 -0.0007
+ 0.000000 38 -0.0026
+ 0.000000 39 -0.0013
+ 0.000000 40 0.0018
+ 0.000000 41 0.0015
+ 0.000000 42 -0.0001
+ 0.000000 43 0.0020
+ 0.000000 44 0.0017
+ 0.000000 45 0.0013
+ 0.000000 46 -0.0004
+ 0.000000 47 -0.0023
+ 0.000000 48 -0.0010
+ 0.000000 49 -0.0012
+ 0.000000 50 0.0022
+ 0.000000 51 0.0002
+ 0.000000 52 -0.0009
+ 0.000000 53 0.0025
+ 0.000000 54 -0.0002
+ 0.000000 55 -0.0026
+ 0.000000 56 -0.0004
+ 0.000000 57 0.0010
+ 0.000000 58 -0.0025
+ 0.000000 59 0.0000
+ 0.000000 60 0.0006
+ 0.000000 61 0.0023
+ 0.000000 62 -0.0012
+ 0.000000 63 -0.0007
+ 0.000000 64 0.0021
+ 0.000000 65 -0.0014
+ 0.000000 66 -0.0023
+ 0.000000 67 -0.0001
+ 0.000000 68 -0.0011
+ 0.000000 69 0.0026
+ 0.000000 70 -0.0001
+ 0.000000 71 0.0002
+ 0.000000 72 0.0023
+ 0.000000 73 0.0010
+ 0.000000 74 0.0006
+ 0.000000 75 -0.0024
+ 0.000000 76 -0.0009
+ 0.000000 77 -0.0003
+ 0.000000 78 -0.0026
+ 0.000000 79 -0.0002
+ 0.000000 80 -0.0000
+ 0.000000 81 0.0023
+ 0.000000 82 0.0005
+ 0.000000 83 0.0011
+ 0.000000 84 0.0024
+ 0.000000 85 -0.0001
+ 0.000000 86 0.0009
+ 0.000000 87 -0.0025
+ 0.000000 88 0.0002
+ 0.000000 89 -0.0005
+ 0.000000 90 -0.0023
+ 0.000000 91 -0.0008
+ 0.000000 92 -0.0010
+ 0.000000 93 0.0025
+ 0.000000 94 0.0006
+ 0.000000 95 0.0000
+ 0.000000 96 -0.0037
+ 0.000000 97 -0.0005
+ 0.000000 98 -0.0011
+ 0.000000 99 0.0037
+ 0.000000 100 0.0008
+ 0.000000 101 0.0009
+ 0.000000 102 0.0038
+ 0.000000 103 0.0004
+ 0.000000 104 0.0008
+ 0.000000 105 -0.0037
+ 0.000000 106 -0.0007
+ 0.000000 107 -0.0010
+ 0.000000 108 -0.0038
+ 0.000000 109 -0.0008
+ 0.000000 110 -0.0008
+ 0.000000 111 0.0037
+ 0.000000 112 0.0006
+ 0.000000 113 0.0011
+ 0.000000 114 -0.0038
+ 0.000000 115 -0.0005
+ 0.000000 116 -0.0007
+ 0.000000 117 -0.0038
+ 0.000000 118 -0.0004
+ 0.000000 119 -0.0009
+ 0.000000 120 0.0038
+ 0.000000 121 0.0004
+ 0.000000 122 0.0010
+ 0.000000 123 0.0038
+ 0.000000 124 0.0007
+ 0.000000 125 0.0007
+ 0.000000 126 0.0018
+ 0.000000 127 0.0010
+ 0.000000 128 0.0000
+ 0.000000 129 -0.0019
+ 0.000000 130 -0.0006
+ 0.000000 131 0.0003
+ 0.000000 132 -0.0016
+ 0.000000 133 -0.0011
+ 0.000000 134 -0.0005
+ 0.000000 135 0.0019
+ 0.000000 136 -0.0005
+ 0.000000 137 0.0004
+ 0.000000 138 0.0020
+ 0.000000 139 0.0001
+ 0.000000 140 -0.0004
+ 0.000000 141 -0.0020
+ 0.000000 142 0.0003
+ 0.000000 143 0.0001
+ 0.000000 144 -0.0018
+ 0.000000 145 0.0004
+ 0.000000 146 -0.0008
+ 0.000000 147 0.0016
+ 0.000000 148 -0.0001
+ 0.000000 149 0.0012
+ 0.000000 150 -0.0016
+ 0.000000 151 -0.0004
+ 0.000000 152 -0.0012
+ 0.000000 153 0.0016
+ 0.000000 154 0.0009
+ 0.000000 155 0.0009
+ 0.000000 156 0.0000
+ 0.000000 157 -0.0013
+ 0.000000 158 0.0008
+ 0.000000 159 -0.0004
+ 0.000000 160 0.0003
+ 0.000000 161 0.0015
+ 0.000000 162 -0.0003
+ 0.000000 163 0.0015
+ 0.000000 164 0.0001
+ 0.000000 165 0.0002
+ 0.000000 166 0.0006
+ 0.000000 167 -0.0014
+ 0.000000 168 0.0004
+ 0.000000 169 -0.0012
+ 0.000000 170 -0.0010
+ 0.000000 171 -0.0001
+ 0.000000 172 -0.0002
+ 0.000000 173 0.0004
+ 0.000000 174 0.0001
+ 0.000000 175 -0.0005
+ 0.000000 176 -0.0000
+ 0.000000 177 -0.0000
+ 0.000000 178 0.0004
+ 0.000000 179 -0.0002
+ 0.000000 180 -0.0001
+ 0.000000 181 0.0003
+ 0.000000 182 0.0003
+ 0.000000 183 0.0001
+ 0.000000 184 -0.0001
+ 0.000000 185 -0.0004
+ 0.000000 186 -0.0005
+ 0.000000 187 -0.0001
+ 0.000000 188 -0.0001
+ 0.000000 189 0.0005
+ 0.000000 190 0.0001
+ 0.000000 191 0.0001
+ 0.000000 192 -0.0002
+ 0.000000 193 -0.0003
+ 0.000000 194 -0.0001
+ 0.000000 195 0.0003
+ 0.000000 196 -0.0003
+ 0.000000 197 0.0000
+ 0.000000 198 -0.0002
+ 0.000000 199 -0.0002
+ 0.000000 200 0.0002
+ 0.000000 201 -0.0001
+ 0.000000 202 -0.0001
+ 0.000000 203 -0.0003
+ 0.000000 204 0.0003
+ 0.000000 205 -0.0000
+ 0.000000 206 -0.0002
+ 0.000000 207 0.0002
+ 0.000000 208 -0.0001
+ 0.000000 209 0.0003
+ 0.000000 210 0.0001
+ 0.000000 211 0.0003
+ 0.000000 212 0.0002
+ 0.000000 213 -0.0003
+ 0.000000 214 0.0002
+ 0.000000 215 0.0001
+ 0.000000 216 0.0002
+ 0.000000 217 0.0003
+ 0.000000 218 -0.0001
+ 0.000000 219 -0.0002
+ 0.000000 220 0.0002
+ 0.000000 221 -0.0002
+ 0.000000 222 0.0000
+ 0.000000 223 0.0000
+ 0.000000 224 0.0000
+ 0.000000 225 0.1428
+ 0.000000 226 0.0344
+ 0.000000 227 0.0531
+ 0.000000 228 0.0344
+ 0.000000 229 -0.0751
+ 0.000000 230 0.0082
+ 0.000000 231 0.0531
+ 0.000000 232 0.0082
+ 0.000000 233 -0.0678
diff --git a/regtest/crystallization/rt-average-vec/plumed.dat b/regtest/crystallization/rt-average-vec/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..20f3aca06846dfacacb7b5d952e3bd877ae4f80a
--- /dev/null
+++ b/regtest/crystallization/rt-average-vec/plumed.dat
@@ -0,0 +1,5 @@
+Q6 SPECIES=1-75 SWITCH={GAUSSIAN D_0=1.391 R_0=0.01} LABEL=q6
+AVERAGE_VECTOR ARG=q6 LABEL=a6a
+
+PRINT ARG=a6a FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=a6a FILE=derivatives FMT=%8.4f
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/64.xyz b/regtest/crystallization/rt-averaged-q6-lowmem/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/Makefile b/regtest/crystallization/rt-averaged-q6-lowmem/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/colv.reference b/regtest/crystallization/rt-averaged-q6-lowmem/colv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..8d69c80ee2192c76108352c9c7255dee723a579b
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/colv.reference
@@ -0,0 +1,2 @@
+#! FIELDS time q6.mean
+ 0.000000 0.245096
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/colv3.reference b/regtest/crystallization/rt-averaged-q6-lowmem/colv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bb98831d129bc94a645980f032244eb7a5b1982e
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/colv3.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6.mean
+ 0.000000 0.065847
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/config b/regtest/crystallization/rt-averaged-q6-lowmem/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/deriv3.reference b/regtest/crystallization/rt-averaged-q6-lowmem/deriv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a4db1306390ea48453f5fd99e61681cce3b7da31
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/deriv3.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w6.mean
+ 0.000000 0 0.0018
+ 0.000000 1 0.0008
+ 0.000000 2 -0.0002
+ 0.000000 3 -0.0006
+ 0.000000 4 -0.0002
+ 0.000000 5 -0.0068
+ 0.000000 6 0.0016
+ 0.000000 7 0.0024
+ 0.000000 8 -0.0052
+ 0.000000 9 -0.0011
+ 0.000000 10 -0.0004
+ 0.000000 11 0.0032
+ 0.000000 12 0.0009
+ 0.000000 13 0.0012
+ 0.000000 14 -0.0001
+ 0.000000 15 -0.0013
+ 0.000000 16 -0.0039
+ 0.000000 17 -0.0010
+ 0.000000 18 -0.0018
+ 0.000000 19 0.0008
+ 0.000000 20 0.0005
+ 0.000000 21 -0.0016
+ 0.000000 22 -0.0004
+ 0.000000 23 -0.0013
+ 0.000000 24 0.0041
+ 0.000000 25 -0.0011
+ 0.000000 26 -0.0032
+ 0.000000 27 -0.0009
+ 0.000000 28 -0.0018
+ 0.000000 29 0.0040
+ 0.000000 30 -0.0014
+ 0.000000 31 0.0030
+ 0.000000 32 0.0020
+ 0.000000 33 0.0010
+ 0.000000 34 -0.0015
+ 0.000000 35 0.0025
+ 0.000000 36 0.0000
+ 0.000000 37 0.0010
+ 0.000000 38 -0.0022
+ 0.000000 39 -0.0003
+ 0.000000 40 0.0014
+ 0.000000 41 -0.0002
+ 0.000000 42 0.0003
+ 0.000000 43 -0.0000
+ 0.000000 44 0.0001
+ 0.000000 45 -0.0000
+ 0.000000 46 -0.0014
+ 0.000000 47 -0.0006
+ 0.000000 48 -0.0012
+ 0.000000 49 0.0000
+ 0.000000 50 -0.0018
+ 0.000000 51 -0.0005
+ 0.000000 52 0.0005
+ 0.000000 53 0.0001
+ 0.000000 54 -0.0012
+ 0.000000 55 0.0039
+ 0.000000 56 0.0024
+ 0.000000 57 -0.0011
+ 0.000000 58 -0.0029
+ 0.000000 59 -0.0025
+ 0.000000 60 0.0002
+ 0.000000 61 -0.0043
+ 0.000000 62 -0.0021
+ 0.000000 63 -0.0045
+ 0.000000 64 0.0030
+ 0.000000 65 0.0025
+ 0.000000 66 -0.0003
+ 0.000000 67 -0.0016
+ 0.000000 68 0.0003
+ 0.000000 69 0.0008
+ 0.000000 70 -0.0019
+ 0.000000 71 -0.0008
+ 0.000000 72 0.0011
+ 0.000000 73 0.0022
+ 0.000000 74 0.0026
+ 0.000000 75 -0.0006
+ 0.000000 76 -0.0032
+ 0.000000 77 -0.0009
+ 0.000000 78 0.0016
+ 0.000000 79 -0.0015
+ 0.000000 80 0.0008
+ 0.000000 81 -0.0002
+ 0.000000 82 -0.0003
+ 0.000000 83 -0.0006
+ 0.000000 84 0.0038
+ 0.000000 85 0.0018
+ 0.000000 86 -0.0012
+ 0.000000 87 -0.0006
+ 0.000000 88 -0.0017
+ 0.000000 89 0.0053
+ 0.000000 90 0.0004
+ 0.000000 91 0.0027
+ 0.000000 92 0.0013
+ 0.000000 93 0.0044
+ 0.000000 94 0.0031
+ 0.000000 95 -0.0037
+ 0.000000 96 0.0011
+ 0.000000 97 -0.0000
+ 0.000000 98 0.0011
+ 0.000000 99 -0.0003
+ 0.000000 100 0.0007
+ 0.000000 101 -0.0025
+ 0.000000 102 -0.0018
+ 0.000000 103 -0.0017
+ 0.000000 104 -0.0015
+ 0.000000 105 0.0034
+ 0.000000 106 -0.0002
+ 0.000000 107 0.0025
+ 0.000000 108 0.0017
+ 0.000000 109 0.0046
+ 0.000000 110 0.0002
+ 0.000000 111 0.0014
+ 0.000000 112 0.0005
+ 0.000000 113 -0.0020
+ 0.000000 114 0.0051
+ 0.000000 115 0.0000
+ 0.000000 116 -0.0030
+ 0.000000 117 0.0030
+ 0.000000 118 -0.0012
+ 0.000000 119 0.0041
+ 0.000000 120 -0.0030
+ 0.000000 121 -0.0009
+ 0.000000 122 0.0019
+ 0.000000 123 0.0034
+ 0.000000 124 -0.0002
+ 0.000000 125 -0.0045
+ 0.000000 126 0.0011
+ 0.000000 127 -0.0012
+ 0.000000 128 0.0004
+ 0.000000 129 0.0021
+ 0.000000 130 -0.0040
+ 0.000000 131 -0.0011
+ 0.000000 132 -0.0010
+ 0.000000 133 -0.0012
+ 0.000000 134 -0.0025
+ 0.000000 135 -0.0004
+ 0.000000 136 -0.0017
+ 0.000000 137 0.0011
+ 0.000000 138 0.0039
+ 0.000000 139 -0.0019
+ 0.000000 140 -0.0017
+ 0.000000 141 -0.0004
+ 0.000000 142 0.0017
+ 0.000000 143 0.0045
+ 0.000000 144 0.0005
+ 0.000000 145 0.0003
+ 0.000000 146 0.0001
+ 0.000000 147 -0.0043
+ 0.000000 148 0.0001
+ 0.000000 149 -0.0005
+ 0.000000 150 -0.0012
+ 0.000000 151 0.0029
+ 0.000000 152 0.0046
+ 0.000000 153 -0.0024
+ 0.000000 154 0.0018
+ 0.000000 155 -0.0015
+ 0.000000 156 0.0025
+ 0.000000 157 0.0005
+ 0.000000 158 -0.0039
+ 0.000000 159 -0.0007
+ 0.000000 160 -0.0028
+ 0.000000 161 -0.0002
+ 0.000000 162 -0.0054
+ 0.000000 163 -0.0020
+ 0.000000 164 0.0052
+ 0.000000 165 0.0020
+ 0.000000 166 -0.0019
+ 0.000000 167 0.0049
+ 0.000000 168 -0.0006
+ 0.000000 169 0.0044
+ 0.000000 170 0.0033
+ 0.000000 171 0.0004
+ 0.000000 172 0.0019
+ 0.000000 173 -0.0009
+ 0.000000 174 0.0006
+ 0.000000 175 -0.0041
+ 0.000000 176 0.0042
+ 0.000000 177 -0.0045
+ 0.000000 178 0.0009
+ 0.000000 179 0.0022
+ 0.000000 180 -0.0009
+ 0.000000 181 0.0016
+ 0.000000 182 -0.0062
+ 0.000000 183 -0.0018
+ 0.000000 184 -0.0019
+ 0.000000 185 -0.0013
+ 0.000000 186 -0.0031
+ 0.000000 187 0.0001
+ 0.000000 188 0.0002
+ 0.000000 189 -0.0034
+ 0.000000 190 0.0051
+ 0.000000 191 -0.0007
+ 0.000000 192 -0.0552
+ 0.000000 193 -0.0319
+ 0.000000 194 -0.0141
+ 0.000000 195 -0.0319
+ 0.000000 196 -0.0972
+ 0.000000 197 0.0628
+ 0.000000 198 -0.0141
+ 0.000000 199 0.0628
+ 0.000000 200 -0.0608
diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/plumed.dat b/regtest/crystallization/rt-averaged-q6-lowmem/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..d4e57b0e2329aaf37d4f191430822ebd172aa3b1
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6-lowmem/plumed.dat
@@ -0,0 +1,7 @@
+Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q6
+PRINT ARG=q6.* FILE=colv
+
+LOCAL_AVERAGE ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LOWMEM LABEL=w6
+PRINT ARG=w6.* FILE=colv3
+DUMPDERIVATIVES ARG=w6.* FILE=deriv3 FMT=%8.4f
+
diff --git a/regtest/crystallization/rt-averaged-q6/64.xyz b/regtest/crystallization/rt-averaged-q6/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-averaged-q6/Makefile b/regtest/crystallization/rt-averaged-q6/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-averaged-q6/colv.reference b/regtest/crystallization/rt-averaged-q6/colv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..8d69c80ee2192c76108352c9c7255dee723a579b
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/colv.reference
@@ -0,0 +1,2 @@
+#! FIELDS time q6.mean
+ 0.000000 0.245096
diff --git a/regtest/crystallization/rt-averaged-q6/colv3.reference b/regtest/crystallization/rt-averaged-q6/colv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bb98831d129bc94a645980f032244eb7a5b1982e
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/colv3.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6.mean
+ 0.000000 0.065847
diff --git a/regtest/crystallization/rt-averaged-q6/config b/regtest/crystallization/rt-averaged-q6/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-averaged-q6/deriv.reference b/regtest/crystallization/rt-averaged-q6/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a7c522e7376756146f4ece8e74bc7b27bf920713
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/deriv.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter q6.mean
+ 0.000000 0 0.0012
+ 0.000000 1 0.0016
+ 0.000000 2 -0.0017
+ 0.000000 3 -0.0003
+ 0.000000 4 0.0017
+ 0.000000 5 -0.0031
+ 0.000000 6 -0.0013
+ 0.000000 7 -0.0015
+ 0.000000 8 -0.0023
+ 0.000000 9 0.0000
+ 0.000000 10 0.0022
+ 0.000000 11 0.0030
+ 0.000000 12 -0.0009
+ 0.000000 13 -0.0010
+ 0.000000 14 -0.0002
+ 0.000000 15 -0.0018
+ 0.000000 16 -0.0026
+ 0.000000 17 -0.0006
+ 0.000000 18 0.0009
+ 0.000000 19 -0.0008
+ 0.000000 20 0.0013
+ 0.000000 21 -0.0024
+ 0.000000 22 0.0041
+ 0.000000 23 -0.0008
+ 0.000000 24 0.0026
+ 0.000000 25 -0.0023
+ 0.000000 26 -0.0015
+ 0.000000 27 -0.0021
+ 0.000000 28 0.0029
+ 0.000000 29 0.0037
+ 0.000000 30 -0.0017
+ 0.000000 31 -0.0015
+ 0.000000 32 0.0018
+ 0.000000 33 -0.0027
+ 0.000000 34 -0.0000
+ 0.000000 35 0.0003
+ 0.000000 36 0.0006
+ 0.000000 37 -0.0016
+ 0.000000 38 0.0004
+ 0.000000 39 -0.0020
+ 0.000000 40 0.0019
+ 0.000000 41 -0.0005
+ 0.000000 42 0.0016
+ 0.000000 43 -0.0053
+ 0.000000 44 0.0001
+ 0.000000 45 -0.0031
+ 0.000000 46 -0.0020
+ 0.000000 47 -0.0020
+ 0.000000 48 -0.0014
+ 0.000000 49 0.0010
+ 0.000000 50 -0.0059
+ 0.000000 51 0.0021
+ 0.000000 52 -0.0023
+ 0.000000 53 0.0027
+ 0.000000 54 0.0011
+ 0.000000 55 0.0006
+ 0.000000 56 -0.0010
+ 0.000000 57 -0.0005
+ 0.000000 58 -0.0017
+ 0.000000 59 -0.0010
+ 0.000000 60 -0.0001
+ 0.000000 61 0.0010
+ 0.000000 62 0.0016
+ 0.000000 63 0.0017
+ 0.000000 64 0.0000
+ 0.000000 65 -0.0029
+ 0.000000 66 0.0003
+ 0.000000 67 0.0033
+ 0.000000 68 -0.0041
+ 0.000000 69 -0.0007
+ 0.000000 70 0.0014
+ 0.000000 71 -0.0004
+ 0.000000 72 0.0029
+ 0.000000 73 0.0013
+ 0.000000 74 -0.0008
+ 0.000000 75 0.0017
+ 0.000000 76 -0.0046
+ 0.000000 77 -0.0000
+ 0.000000 78 0.0009
+ 0.000000 79 -0.0008
+ 0.000000 80 0.0009
+ 0.000000 81 -0.0001
+ 0.000000 82 -0.0002
+ 0.000000 83 -0.0006
+ 0.000000 84 0.0009
+ 0.000000 85 -0.0012
+ 0.000000 86 0.0001
+ 0.000000 87 0.0015
+ 0.000000 88 0.0018
+ 0.000000 89 -0.0039
+ 0.000000 90 0.0008
+ 0.000000 91 0.0005
+ 0.000000 92 0.0029
+ 0.000000 93 0.0025
+ 0.000000 94 0.0016
+ 0.000000 95 0.0016
+ 0.000000 96 -0.0017
+ 0.000000 97 -0.0001
+ 0.000000 98 0.0022
+ 0.000000 99 -0.0024
+ 0.000000 100 0.0009
+ 0.000000 101 0.0004
+ 0.000000 102 -0.0017
+ 0.000000 103 -0.0014
+ 0.000000 104 0.0004
+ 0.000000 105 0.0002
+ 0.000000 106 -0.0033
+ 0.000000 107 -0.0020
+ 0.000000 108 -0.0001
+ 0.000000 109 0.0039
+ 0.000000 110 0.0014
+ 0.000000 111 -0.0004
+ 0.000000 112 0.0018
+ 0.000000 113 -0.0021
+ 0.000000 114 0.0037
+ 0.000000 115 -0.0004
+ 0.000000 116 0.0011
+ 0.000000 117 0.0042
+ 0.000000 118 -0.0016
+ 0.000000 119 -0.0004
+ 0.000000 120 0.0011
+ 0.000000 121 -0.0003
+ 0.000000 122 0.0016
+ 0.000000 123 0.0018
+ 0.000000 124 0.0034
+ 0.000000 125 0.0002
+ 0.000000 126 0.0009
+ 0.000000 127 0.0013
+ 0.000000 128 0.0007
+ 0.000000 129 0.0010
+ 0.000000 130 -0.0032
+ 0.000000 131 0.0021
+ 0.000000 132 -0.0027
+ 0.000000 133 -0.0000
+ 0.000000 134 0.0009
+ 0.000000 135 -0.0045
+ 0.000000 136 -0.0014
+ 0.000000 137 -0.0014
+ 0.000000 138 0.0004
+ 0.000000 139 -0.0003
+ 0.000000 140 -0.0025
+ 0.000000 141 0.0032
+ 0.000000 142 0.0037
+ 0.000000 143 0.0005
+ 0.000000 144 -0.0003
+ 0.000000 145 0.0047
+ 0.000000 146 -0.0015
+ 0.000000 147 -0.0011
+ 0.000000 148 0.0004
+ 0.000000 149 -0.0015
+ 0.000000 150 -0.0006
+ 0.000000 151 -0.0028
+ 0.000000 152 0.0036
+ 0.000000 153 -0.0040
+ 0.000000 154 -0.0003
+ 0.000000 155 -0.0031
+ 0.000000 156 0.0021
+ 0.000000 157 -0.0002
+ 0.000000 158 0.0002
+ 0.000000 159 0.0016
+ 0.000000 160 0.0010
+ 0.000000 161 0.0036
+ 0.000000 162 -0.0004
+ 0.000000 163 -0.0028
+ 0.000000 164 0.0055
+ 0.000000 165 0.0014
+ 0.000000 166 -0.0034
+ 0.000000 167 0.0023
+ 0.000000 168 -0.0002
+ 0.000000 169 -0.0002
+ 0.000000 170 -0.0006
+ 0.000000 171 -0.0009
+ 0.000000 172 0.0009
+ 0.000000 173 -0.0003
+ 0.000000 174 0.0032
+ 0.000000 175 -0.0053
+ 0.000000 176 0.0037
+ 0.000000 177 -0.0019
+ 0.000000 178 -0.0020
+ 0.000000 179 0.0011
+ 0.000000 180 -0.0000
+ 0.000000 181 0.0060
+ 0.000000 182 -0.0033
+ 0.000000 183 -0.0027
+ 0.000000 184 0.0016
+ 0.000000 185 0.0005
+ 0.000000 186 -0.0009
+ 0.000000 187 -0.0031
+ 0.000000 188 -0.0009
+ 0.000000 189 -0.0005
+ 0.000000 190 0.0049
+ 0.000000 191 0.0003
+ 0.000000 192 -0.1431
+ 0.000000 193 -0.0326
+ 0.000000 194 0.0101
+ 0.000000 195 -0.0326
+ 0.000000 196 -0.1712
+ 0.000000 197 0.0351
+ 0.000000 198 0.0101
+ 0.000000 199 0.0351
+ 0.000000 200 -0.1192
diff --git a/regtest/crystallization/rt-averaged-q6/deriv3.reference b/regtest/crystallization/rt-averaged-q6/deriv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a4db1306390ea48453f5fd99e61681cce3b7da31
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/deriv3.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w6.mean
+ 0.000000 0 0.0018
+ 0.000000 1 0.0008
+ 0.000000 2 -0.0002
+ 0.000000 3 -0.0006
+ 0.000000 4 -0.0002
+ 0.000000 5 -0.0068
+ 0.000000 6 0.0016
+ 0.000000 7 0.0024
+ 0.000000 8 -0.0052
+ 0.000000 9 -0.0011
+ 0.000000 10 -0.0004
+ 0.000000 11 0.0032
+ 0.000000 12 0.0009
+ 0.000000 13 0.0012
+ 0.000000 14 -0.0001
+ 0.000000 15 -0.0013
+ 0.000000 16 -0.0039
+ 0.000000 17 -0.0010
+ 0.000000 18 -0.0018
+ 0.000000 19 0.0008
+ 0.000000 20 0.0005
+ 0.000000 21 -0.0016
+ 0.000000 22 -0.0004
+ 0.000000 23 -0.0013
+ 0.000000 24 0.0041
+ 0.000000 25 -0.0011
+ 0.000000 26 -0.0032
+ 0.000000 27 -0.0009
+ 0.000000 28 -0.0018
+ 0.000000 29 0.0040
+ 0.000000 30 -0.0014
+ 0.000000 31 0.0030
+ 0.000000 32 0.0020
+ 0.000000 33 0.0010
+ 0.000000 34 -0.0015
+ 0.000000 35 0.0025
+ 0.000000 36 0.0000
+ 0.000000 37 0.0010
+ 0.000000 38 -0.0022
+ 0.000000 39 -0.0003
+ 0.000000 40 0.0014
+ 0.000000 41 -0.0002
+ 0.000000 42 0.0003
+ 0.000000 43 -0.0000
+ 0.000000 44 0.0001
+ 0.000000 45 -0.0000
+ 0.000000 46 -0.0014
+ 0.000000 47 -0.0006
+ 0.000000 48 -0.0012
+ 0.000000 49 0.0000
+ 0.000000 50 -0.0018
+ 0.000000 51 -0.0005
+ 0.000000 52 0.0005
+ 0.000000 53 0.0001
+ 0.000000 54 -0.0012
+ 0.000000 55 0.0039
+ 0.000000 56 0.0024
+ 0.000000 57 -0.0011
+ 0.000000 58 -0.0029
+ 0.000000 59 -0.0025
+ 0.000000 60 0.0002
+ 0.000000 61 -0.0043
+ 0.000000 62 -0.0021
+ 0.000000 63 -0.0045
+ 0.000000 64 0.0030
+ 0.000000 65 0.0025
+ 0.000000 66 -0.0003
+ 0.000000 67 -0.0016
+ 0.000000 68 0.0003
+ 0.000000 69 0.0008
+ 0.000000 70 -0.0019
+ 0.000000 71 -0.0008
+ 0.000000 72 0.0011
+ 0.000000 73 0.0022
+ 0.000000 74 0.0026
+ 0.000000 75 -0.0006
+ 0.000000 76 -0.0032
+ 0.000000 77 -0.0009
+ 0.000000 78 0.0016
+ 0.000000 79 -0.0015
+ 0.000000 80 0.0008
+ 0.000000 81 -0.0002
+ 0.000000 82 -0.0003
+ 0.000000 83 -0.0006
+ 0.000000 84 0.0038
+ 0.000000 85 0.0018
+ 0.000000 86 -0.0012
+ 0.000000 87 -0.0006
+ 0.000000 88 -0.0017
+ 0.000000 89 0.0053
+ 0.000000 90 0.0004
+ 0.000000 91 0.0027
+ 0.000000 92 0.0013
+ 0.000000 93 0.0044
+ 0.000000 94 0.0031
+ 0.000000 95 -0.0037
+ 0.000000 96 0.0011
+ 0.000000 97 -0.0000
+ 0.000000 98 0.0011
+ 0.000000 99 -0.0003
+ 0.000000 100 0.0007
+ 0.000000 101 -0.0025
+ 0.000000 102 -0.0018
+ 0.000000 103 -0.0017
+ 0.000000 104 -0.0015
+ 0.000000 105 0.0034
+ 0.000000 106 -0.0002
+ 0.000000 107 0.0025
+ 0.000000 108 0.0017
+ 0.000000 109 0.0046
+ 0.000000 110 0.0002
+ 0.000000 111 0.0014
+ 0.000000 112 0.0005
+ 0.000000 113 -0.0020
+ 0.000000 114 0.0051
+ 0.000000 115 0.0000
+ 0.000000 116 -0.0030
+ 0.000000 117 0.0030
+ 0.000000 118 -0.0012
+ 0.000000 119 0.0041
+ 0.000000 120 -0.0030
+ 0.000000 121 -0.0009
+ 0.000000 122 0.0019
+ 0.000000 123 0.0034
+ 0.000000 124 -0.0002
+ 0.000000 125 -0.0045
+ 0.000000 126 0.0011
+ 0.000000 127 -0.0012
+ 0.000000 128 0.0004
+ 0.000000 129 0.0021
+ 0.000000 130 -0.0040
+ 0.000000 131 -0.0011
+ 0.000000 132 -0.0010
+ 0.000000 133 -0.0012
+ 0.000000 134 -0.0025
+ 0.000000 135 -0.0004
+ 0.000000 136 -0.0017
+ 0.000000 137 0.0011
+ 0.000000 138 0.0039
+ 0.000000 139 -0.0019
+ 0.000000 140 -0.0017
+ 0.000000 141 -0.0004
+ 0.000000 142 0.0017
+ 0.000000 143 0.0045
+ 0.000000 144 0.0005
+ 0.000000 145 0.0003
+ 0.000000 146 0.0001
+ 0.000000 147 -0.0043
+ 0.000000 148 0.0001
+ 0.000000 149 -0.0005
+ 0.000000 150 -0.0012
+ 0.000000 151 0.0029
+ 0.000000 152 0.0046
+ 0.000000 153 -0.0024
+ 0.000000 154 0.0018
+ 0.000000 155 -0.0015
+ 0.000000 156 0.0025
+ 0.000000 157 0.0005
+ 0.000000 158 -0.0039
+ 0.000000 159 -0.0007
+ 0.000000 160 -0.0028
+ 0.000000 161 -0.0002
+ 0.000000 162 -0.0054
+ 0.000000 163 -0.0020
+ 0.000000 164 0.0052
+ 0.000000 165 0.0020
+ 0.000000 166 -0.0019
+ 0.000000 167 0.0049
+ 0.000000 168 -0.0006
+ 0.000000 169 0.0044
+ 0.000000 170 0.0033
+ 0.000000 171 0.0004
+ 0.000000 172 0.0019
+ 0.000000 173 -0.0009
+ 0.000000 174 0.0006
+ 0.000000 175 -0.0041
+ 0.000000 176 0.0042
+ 0.000000 177 -0.0045
+ 0.000000 178 0.0009
+ 0.000000 179 0.0022
+ 0.000000 180 -0.0009
+ 0.000000 181 0.0016
+ 0.000000 182 -0.0062
+ 0.000000 183 -0.0018
+ 0.000000 184 -0.0019
+ 0.000000 185 -0.0013
+ 0.000000 186 -0.0031
+ 0.000000 187 0.0001
+ 0.000000 188 0.0002
+ 0.000000 189 -0.0034
+ 0.000000 190 0.0051
+ 0.000000 191 -0.0007
+ 0.000000 192 -0.0552
+ 0.000000 193 -0.0319
+ 0.000000 194 -0.0141
+ 0.000000 195 -0.0319
+ 0.000000 196 -0.0972
+ 0.000000 197 0.0628
+ 0.000000 198 -0.0141
+ 0.000000 199 0.0628
+ 0.000000 200 -0.0608
diff --git a/regtest/crystallization/rt-averaged-q6/plumed.dat b/regtest/crystallization/rt-averaged-q6/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..90d5b57759bd3b969b81498f00bd36b1133b6f87
--- /dev/null
+++ b/regtest/crystallization/rt-averaged-q6/plumed.dat
@@ -0,0 +1,10 @@
+Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q6
+# Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q6n
+PRINT ARG=q6.* FILE=colv
+DUMPDERIVATIVES ARG=q6.* FILE=deriv FMT=%8.4f
+
+LOCAL_AVERAGE ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LABEL=w6
+# LOCAL_AVERAGE ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN NUMERICAL_DERIVATIVES LABEL=w6n
+PRINT ARG=w6.* FILE=colv3
+DUMPDERIVATIVES ARG=w6.* FILE=deriv3 FMT=%8.4f
+
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/64.xyz b/regtest/crystallization/rt-nbonds-q6-lowmem/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/Makefile b/regtest/crystallization/rt-nbonds-q6-lowmem/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/colv1.reference b/regtest/crystallization/rt-nbonds-q6-lowmem/colv1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f7e414b390cb145b2d13e7b838d33dd429d5958f
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/colv1.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6
+ 0.000000 15.644050
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/colv2.reference b/regtest/crystallization/rt-nbonds-q6-lowmem/colv2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..451673022fb702691286987acf2d5b277bc7bfe5
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/colv2.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w4
+ 0.000000 33.811763
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/config b/regtest/crystallization/rt-nbonds-q6-lowmem/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/deriv1.reference b/regtest/crystallization/rt-nbonds-q6-lowmem/deriv1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4ae8c2f9ab79270caaf5636b4dfab792b761672d
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/deriv1.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w6
+ 0.000000 0 0.7514
+ 0.000000 1 0.8829
+ 0.000000 2 2.4315
+ 0.000000 3 -3.5375
+ 0.000000 4 0.4772
+ 0.000000 5 -7.9712
+ 0.000000 6 2.0752
+ 0.000000 7 1.1725
+ 0.000000 8 -8.6674
+ 0.000000 9 -1.9002
+ 0.000000 10 0.5045
+ 0.000000 11 2.9522
+ 0.000000 12 -0.0081
+ 0.000000 13 0.0463
+ 0.000000 14 0.0087
+ 0.000000 15 -0.2558
+ 0.000000 16 -3.3394
+ 0.000000 17 -0.2597
+ 0.000000 18 -3.1012
+ 0.000000 19 -0.1783
+ 0.000000 20 0.0649
+ 0.000000 21 -0.7516
+ 0.000000 22 -0.5258
+ 0.000000 23 -0.8601
+ 0.000000 24 3.2547
+ 0.000000 25 -1.6845
+ 0.000000 26 -2.5631
+ 0.000000 27 0.8457
+ 0.000000 28 -3.3966
+ 0.000000 29 0.5749
+ 0.000000 30 -1.3306
+ 0.000000 31 5.7719
+ 0.000000 32 1.3995
+ 0.000000 33 1.2680
+ 0.000000 34 -0.2292
+ 0.000000 35 3.0950
+ 0.000000 36 0.0658
+ 0.000000 37 -0.1235
+ 0.000000 38 -2.4627
+ 0.000000 39 0.7487
+ 0.000000 40 1.8047
+ 0.000000 41 2.7807
+ 0.000000 42 -0.8925
+ 0.000000 43 2.1895
+ 0.000000 44 0.6505
+ 0.000000 45 5.0409
+ 0.000000 46 0.9839
+ 0.000000 47 1.7225
+ 0.000000 48 -1.6594
+ 0.000000 49 -0.4666
+ 0.000000 50 -1.9308
+ 0.000000 51 -1.1826
+ 0.000000 52 1.9000
+ 0.000000 53 -2.8092
+ 0.000000 54 -0.3462
+ 0.000000 55 3.0319
+ 0.000000 56 3.5796
+ 0.000000 57 -0.2071
+ 0.000000 58 -1.4985
+ 0.000000 59 -2.6203
+ 0.000000 60 -0.4259
+ 0.000000 61 -4.6751
+ 0.000000 62 -1.0700
+ 0.000000 63 -3.6946
+ 0.000000 64 4.2730
+ 0.000000 65 3.1233
+ 0.000000 66 -0.0293
+ 0.000000 67 1.2701
+ 0.000000 68 -3.1647
+ 0.000000 69 1.8323
+ 0.000000 70 -2.1267
+ 0.000000 71 -0.8128
+ 0.000000 72 2.0135
+ 0.000000 73 4.0780
+ 0.000000 74 4.1323
+ 0.000000 75 -1.8653
+ 0.000000 76 -3.2481
+ 0.000000 77 -0.3972
+ 0.000000 78 2.6436
+ 0.000000 79 -4.5409
+ 0.000000 80 -0.4981
+ 0.000000 81 -1.4292
+ 0.000000 82 -1.3215
+ 0.000000 83 0.3626
+ 0.000000 84 1.6686
+ 0.000000 85 0.4591
+ 0.000000 86 -0.4051
+ 0.000000 87 -0.2418
+ 0.000000 88 -3.1329
+ 0.000000 89 8.6219
+ 0.000000 90 0.6028
+ 0.000000 91 1.6546
+ 0.000000 92 2.4560
+ 0.000000 93 3.0714
+ 0.000000 94 1.1745
+ 0.000000 95 -4.8228
+ 0.000000 96 2.9876
+ 0.000000 97 2.7857
+ 0.000000 98 -0.5444
+ 0.000000 99 0.2690
+ 0.000000 100 1.0255
+ 0.000000 101 -1.3537
+ 0.000000 102 -1.9146
+ 0.000000 103 -2.3371
+ 0.000000 104 -0.6904
+ 0.000000 105 6.5071
+ 0.000000 106 0.0346
+ 0.000000 107 3.0002
+ 0.000000 108 0.2787
+ 0.000000 109 5.2995
+ 0.000000 110 -0.4218
+ 0.000000 111 0.5027
+ 0.000000 112 0.8729
+ 0.000000 113 -1.3573
+ 0.000000 114 3.9230
+ 0.000000 115 -1.8850
+ 0.000000 116 -5.0122
+ 0.000000 117 3.8191
+ 0.000000 118 0.4467
+ 0.000000 119 5.0885
+ 0.000000 120 -2.2489
+ 0.000000 121 -2.3297
+ 0.000000 122 1.1179
+ 0.000000 123 1.4748
+ 0.000000 124 -2.1647
+ 0.000000 125 -5.6072
+ 0.000000 126 -1.3841
+ 0.000000 127 -1.6793
+ 0.000000 128 0.6054
+ 0.000000 129 0.0390
+ 0.000000 130 -5.9543
+ 0.000000 131 -1.5910
+ 0.000000 132 -1.6559
+ 0.000000 133 0.2025
+ 0.000000 134 -3.6084
+ 0.000000 135 2.8223
+ 0.000000 136 -0.9791
+ 0.000000 137 3.9020
+ 0.000000 138 4.3932
+ 0.000000 139 -0.1796
+ 0.000000 140 -0.5022
+ 0.000000 141 -0.9469
+ 0.000000 142 1.1155
+ 0.000000 143 5.3109
+ 0.000000 144 1.3264
+ 0.000000 145 0.5365
+ 0.000000 146 0.5109
+ 0.000000 147 -3.5125
+ 0.000000 148 0.3803
+ 0.000000 149 -1.2272
+ 0.000000 150 -2.2695
+ 0.000000 151 3.1281
+ 0.000000 152 4.3139
+ 0.000000 153 -2.2924
+ 0.000000 154 0.0233
+ 0.000000 155 -3.1646
+ 0.000000 156 2.7875
+ 0.000000 157 -0.7124
+ 0.000000 158 -5.9856
+ 0.000000 159 -3.0120
+ 0.000000 160 -2.8344
+ 0.000000 161 -1.8310
+ 0.000000 162 -3.4288
+ 0.000000 163 -3.9051
+ 0.000000 164 5.2396
+ 0.000000 165 2.7985
+ 0.000000 166 -1.7127
+ 0.000000 167 5.7990
+ 0.000000 168 2.6108
+ 0.000000 169 3.8428
+ 0.000000 170 3.0649
+ 0.000000 171 -0.4821
+ 0.000000 172 5.3284
+ 0.000000 173 0.2070
+ 0.000000 174 -0.2515
+ 0.000000 175 -4.1468
+ 0.000000 176 6.4385
+ 0.000000 177 -4.7109
+ 0.000000 178 1.1203
+ 0.000000 179 0.4099
+ 0.000000 180 -0.3328
+ 0.000000 181 0.4363
+ 0.000000 182 -8.0394
+ 0.000000 183 -1.0587
+ 0.000000 184 -4.6100
+ 0.000000 185 1.0052
+ 0.000000 186 -3.3639
+ 0.000000 187 -0.1659
+ 0.000000 188 0.2976
+ 0.000000 189 -6.6979
+ 0.000000 190 7.8299
+ 0.000000 191 -2.0159
+ 0.000000 192 41.4373
+ 0.000000 193 -31.4183
+ 0.000000 194 -11.1354
+ 0.000000 195 -31.4183
+ 0.000000 196 -29.9501
+ 0.000000 197 42.7567
+ 0.000000 198 -11.1354
+ 0.000000 199 42.7567
+ 0.000000 200 0.8950
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/deriv2.reference b/regtest/crystallization/rt-nbonds-q6-lowmem/deriv2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bf0d41c9add811736cc319922cde8e3439a8608e
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/deriv2.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w4
+ 0.000000 0 -0.2546
+ 0.000000 1 1.7915
+ 0.000000 2 1.4219
+ 0.000000 3 -3.4107
+ 0.000000 4 -3.2102
+ 0.000000 5 -3.8684
+ 0.000000 6 0.5841
+ 0.000000 7 0.5244
+ 0.000000 8 -0.5506
+ 0.000000 9 1.6802
+ 0.000000 10 -2.4090
+ 0.000000 11 4.3098
+ 0.000000 12 0.5170
+ 0.000000 13 3.1692
+ 0.000000 14 -0.7917
+ 0.000000 15 8.7314
+ 0.000000 16 3.2534
+ 0.000000 17 4.5937
+ 0.000000 18 0.1529
+ 0.000000 19 -1.3610
+ 0.000000 20 0.6062
+ 0.000000 21 2.1473
+ 0.000000 22 1.1462
+ 0.000000 23 1.7843
+ 0.000000 24 -2.5136
+ 0.000000 25 2.2836
+ 0.000000 26 -3.1486
+ 0.000000 27 -3.4742
+ 0.000000 28 -0.1403
+ 0.000000 29 0.3266
+ 0.000000 30 6.6218
+ 0.000000 31 -0.2614
+ 0.000000 32 -2.2848
+ 0.000000 33 0.9558
+ 0.000000 34 -3.4443
+ 0.000000 35 -1.7551
+ 0.000000 36 -5.0356
+ 0.000000 37 2.2322
+ 0.000000 38 -5.9115
+ 0.000000 39 -0.3786
+ 0.000000 40 -7.1256
+ 0.000000 41 0.3157
+ 0.000000 42 2.2955
+ 0.000000 43 -1.3930
+ 0.000000 44 0.4939
+ 0.000000 45 1.7099
+ 0.000000 46 -0.1880
+ 0.000000 47 2.4970
+ 0.000000 48 -5.8590
+ 0.000000 49 -4.2949
+ 0.000000 50 -1.0078
+ 0.000000 51 -4.0462
+ 0.000000 52 2.7627
+ 0.000000 53 0.5621
+ 0.000000 54 -0.4197
+ 0.000000 55 0.7168
+ 0.000000 56 1.4767
+ 0.000000 57 0.0492
+ 0.000000 58 -1.3670
+ 0.000000 59 6.6129
+ 0.000000 60 -3.1318
+ 0.000000 61 1.9615
+ 0.000000 62 4.0257
+ 0.000000 63 3.3679
+ 0.000000 64 5.1249
+ 0.000000 65 1.0571
+ 0.000000 66 -2.6718
+ 0.000000 67 1.9511
+ 0.000000 68 -3.0899
+ 0.000000 69 3.3844
+ 0.000000 70 3.5373
+ 0.000000 71 -2.5662
+ 0.000000 72 1.3854
+ 0.000000 73 -0.8866
+ 0.000000 74 3.2630
+ 0.000000 75 -5.8850
+ 0.000000 76 -7.2364
+ 0.000000 77 -2.0470
+ 0.000000 78 1.2118
+ 0.000000 79 2.7032
+ 0.000000 80 -2.0353
+ 0.000000 81 -0.2827
+ 0.000000 82 -1.6227
+ 0.000000 83 0.6232
+ 0.000000 84 1.2917
+ 0.000000 85 3.0123
+ 0.000000 86 7.6244
+ 0.000000 87 -1.9792
+ 0.000000 88 0.8384
+ 0.000000 89 6.2483
+ 0.000000 90 -1.2618
+ 0.000000 91 1.6919
+ 0.000000 92 4.9239
+ 0.000000 93 -0.0553
+ 0.000000 94 6.5349
+ 0.000000 95 -6.0543
+ 0.000000 96 -1.0205
+ 0.000000 97 0.3694
+ 0.000000 98 -7.0517
+ 0.000000 99 -0.9435
+ 0.000000 100 -1.6073
+ 0.000000 101 9.8342
+ 0.000000 102 -4.7203
+ 0.000000 103 2.7525
+ 0.000000 104 -7.9241
+ 0.000000 105 5.5616
+ 0.000000 106 1.2297
+ 0.000000 107 3.8689
+ 0.000000 108 -2.2532
+ 0.000000 109 -0.5728
+ 0.000000 110 -2.1037
+ 0.000000 111 -0.3446
+ 0.000000 112 -1.8839
+ 0.000000 113 1.1764
+ 0.000000 114 -0.9034
+ 0.000000 115 -2.5301
+ 0.000000 116 -3.4934
+ 0.000000 117 3.9375
+ 0.000000 118 0.0475
+ 0.000000 119 1.0507
+ 0.000000 120 -4.9949
+ 0.000000 121 -2.8268
+ 0.000000 122 0.4098
+ 0.000000 123 1.7328
+ 0.000000 124 -3.0211
+ 0.000000 125 -0.2859
+ 0.000000 126 1.8651
+ 0.000000 127 2.0405
+ 0.000000 128 -2.1358
+ 0.000000 129 -2.7030
+ 0.000000 130 2.5471
+ 0.000000 131 -0.2810
+ 0.000000 132 1.5934
+ 0.000000 133 -3.1017
+ 0.000000 134 -1.6080
+ 0.000000 135 0.7564
+ 0.000000 136 3.7250
+ 0.000000 137 0.8031
+ 0.000000 138 0.7069
+ 0.000000 139 -0.2153
+ 0.000000 140 -1.0334
+ 0.000000 141 1.1444
+ 0.000000 142 1.5002
+ 0.000000 143 1.0250
+ 0.000000 144 -0.4688
+ 0.000000 145 -2.3582
+ 0.000000 146 6.2597
+ 0.000000 147 3.1187
+ 0.000000 148 -2.1759
+ 0.000000 149 2.7629
+ 0.000000 150 -2.4924
+ 0.000000 151 -3.7095
+ 0.000000 152 -1.7532
+ 0.000000 153 -4.1347
+ 0.000000 154 -1.7478
+ 0.000000 155 -2.9066
+ 0.000000 156 1.3769
+ 0.000000 157 -1.3631
+ 0.000000 158 -7.2793
+ 0.000000 159 -1.2756
+ 0.000000 160 -0.2989
+ 0.000000 161 0.2878
+ 0.000000 162 1.8778
+ 0.000000 163 -3.2438
+ 0.000000 164 -5.5374
+ 0.000000 165 -3.6191
+ 0.000000 166 6.7136
+ 0.000000 167 2.8478
+ 0.000000 168 5.8495
+ 0.000000 169 -3.5060
+ 0.000000 170 2.3624
+ 0.000000 171 2.2127
+ 0.000000 172 1.3909
+ 0.000000 173 -0.8028
+ 0.000000 174 -3.6181
+ 0.000000 175 -4.5232
+ 0.000000 176 -1.1553
+ 0.000000 177 1.1278
+ 0.000000 178 0.8887
+ 0.000000 179 5.3118
+ 0.000000 180 0.6350
+ 0.000000 181 -0.7556
+ 0.000000 182 -3.5560
+ 0.000000 183 0.0509
+ 0.000000 184 1.2030
+ 0.000000 185 0.0213
+ 0.000000 186 3.0273
+ 0.000000 187 2.3146
+ 0.000000 188 -3.1933
+ 0.000000 189 1.4907
+ 0.000000 190 2.4234
+ 0.000000 191 -3.5761
+ 0.000000 192 -43.8368
+ 0.000000 193 28.3463
+ 0.000000 194 -28.0159
+ 0.000000 195 28.3463
+ 0.000000 196 -48.0443
+ 0.000000 197 -6.5965
+ 0.000000 198 -28.0159
+ 0.000000 199 -6.5965
+ 0.000000 200 -183.6319
diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/plumed.dat b/regtest/crystallization/rt-nbonds-q6-lowmem/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..eef159413816426636a931c0ba5a0c26d32d0fa8
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6-lowmem/plumed.dat
@@ -0,0 +1,15 @@
+Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q6
+# Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q6n
+
+NLINKS ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} LOWMEM LABEL=w6
+# NLINKS ARG=q6n SWITCH={RATIONAL D_0=3.0 R_0=1.5} NUMERICAL_DERIVATIVES LABEL=w6n
+PRINT ARG=w6 FILE=colv1
+DUMPDERIVATIVES ARG=w6 FILE=deriv1 FMT=%8.4f
+
+Q4 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q4
+# Q4 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q4n
+
+NLINKS ARG=q4 SWITCH={RATIONAL D_0=3.0 R_0=1.5} LOWMEM LABEL=w4
+# NLINKS ARG=q4n SWITCH={RATIONAL D_0=3.0 R_0=1.5} NUMERICAL_DERIVATIVES LABEL=w4n
+PRINT ARG=w4 FILE=colv2
+DUMPDERIVATIVES ARG=w4 FILE=deriv2 FMT=%8.4f
diff --git a/regtest/crystallization/rt-nbonds-q6/64.xyz b/regtest/crystallization/rt-nbonds-q6/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-nbonds-q6/Makefile b/regtest/crystallization/rt-nbonds-q6/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-nbonds-q6/colv1.reference b/regtest/crystallization/rt-nbonds-q6/colv1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f7e414b390cb145b2d13e7b838d33dd429d5958f
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/colv1.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6
+ 0.000000 15.644050
diff --git a/regtest/crystallization/rt-nbonds-q6/colv2.reference b/regtest/crystallization/rt-nbonds-q6/colv2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..451673022fb702691286987acf2d5b277bc7bfe5
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/colv2.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w4
+ 0.000000 33.811763
diff --git a/regtest/crystallization/rt-nbonds-q6/config b/regtest/crystallization/rt-nbonds-q6/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-nbonds-q6/deriv1.reference b/regtest/crystallization/rt-nbonds-q6/deriv1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4ae8c2f9ab79270caaf5636b4dfab792b761672d
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/deriv1.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w6
+ 0.000000 0 0.7514
+ 0.000000 1 0.8829
+ 0.000000 2 2.4315
+ 0.000000 3 -3.5375
+ 0.000000 4 0.4772
+ 0.000000 5 -7.9712
+ 0.000000 6 2.0752
+ 0.000000 7 1.1725
+ 0.000000 8 -8.6674
+ 0.000000 9 -1.9002
+ 0.000000 10 0.5045
+ 0.000000 11 2.9522
+ 0.000000 12 -0.0081
+ 0.000000 13 0.0463
+ 0.000000 14 0.0087
+ 0.000000 15 -0.2558
+ 0.000000 16 -3.3394
+ 0.000000 17 -0.2597
+ 0.000000 18 -3.1012
+ 0.000000 19 -0.1783
+ 0.000000 20 0.0649
+ 0.000000 21 -0.7516
+ 0.000000 22 -0.5258
+ 0.000000 23 -0.8601
+ 0.000000 24 3.2547
+ 0.000000 25 -1.6845
+ 0.000000 26 -2.5631
+ 0.000000 27 0.8457
+ 0.000000 28 -3.3966
+ 0.000000 29 0.5749
+ 0.000000 30 -1.3306
+ 0.000000 31 5.7719
+ 0.000000 32 1.3995
+ 0.000000 33 1.2680
+ 0.000000 34 -0.2292
+ 0.000000 35 3.0950
+ 0.000000 36 0.0658
+ 0.000000 37 -0.1235
+ 0.000000 38 -2.4627
+ 0.000000 39 0.7487
+ 0.000000 40 1.8047
+ 0.000000 41 2.7807
+ 0.000000 42 -0.8925
+ 0.000000 43 2.1895
+ 0.000000 44 0.6505
+ 0.000000 45 5.0409
+ 0.000000 46 0.9839
+ 0.000000 47 1.7225
+ 0.000000 48 -1.6594
+ 0.000000 49 -0.4666
+ 0.000000 50 -1.9308
+ 0.000000 51 -1.1826
+ 0.000000 52 1.9000
+ 0.000000 53 -2.8092
+ 0.000000 54 -0.3462
+ 0.000000 55 3.0319
+ 0.000000 56 3.5796
+ 0.000000 57 -0.2071
+ 0.000000 58 -1.4985
+ 0.000000 59 -2.6203
+ 0.000000 60 -0.4259
+ 0.000000 61 -4.6751
+ 0.000000 62 -1.0700
+ 0.000000 63 -3.6946
+ 0.000000 64 4.2730
+ 0.000000 65 3.1233
+ 0.000000 66 -0.0293
+ 0.000000 67 1.2701
+ 0.000000 68 -3.1647
+ 0.000000 69 1.8323
+ 0.000000 70 -2.1267
+ 0.000000 71 -0.8128
+ 0.000000 72 2.0135
+ 0.000000 73 4.0780
+ 0.000000 74 4.1323
+ 0.000000 75 -1.8653
+ 0.000000 76 -3.2481
+ 0.000000 77 -0.3972
+ 0.000000 78 2.6436
+ 0.000000 79 -4.5409
+ 0.000000 80 -0.4981
+ 0.000000 81 -1.4292
+ 0.000000 82 -1.3215
+ 0.000000 83 0.3626
+ 0.000000 84 1.6686
+ 0.000000 85 0.4591
+ 0.000000 86 -0.4051
+ 0.000000 87 -0.2418
+ 0.000000 88 -3.1329
+ 0.000000 89 8.6219
+ 0.000000 90 0.6028
+ 0.000000 91 1.6546
+ 0.000000 92 2.4560
+ 0.000000 93 3.0714
+ 0.000000 94 1.1745
+ 0.000000 95 -4.8228
+ 0.000000 96 2.9876
+ 0.000000 97 2.7857
+ 0.000000 98 -0.5444
+ 0.000000 99 0.2690
+ 0.000000 100 1.0255
+ 0.000000 101 -1.3537
+ 0.000000 102 -1.9146
+ 0.000000 103 -2.3371
+ 0.000000 104 -0.6904
+ 0.000000 105 6.5071
+ 0.000000 106 0.0346
+ 0.000000 107 3.0002
+ 0.000000 108 0.2787
+ 0.000000 109 5.2995
+ 0.000000 110 -0.4218
+ 0.000000 111 0.5027
+ 0.000000 112 0.8729
+ 0.000000 113 -1.3573
+ 0.000000 114 3.9230
+ 0.000000 115 -1.8850
+ 0.000000 116 -5.0122
+ 0.000000 117 3.8191
+ 0.000000 118 0.4467
+ 0.000000 119 5.0885
+ 0.000000 120 -2.2489
+ 0.000000 121 -2.3297
+ 0.000000 122 1.1179
+ 0.000000 123 1.4748
+ 0.000000 124 -2.1647
+ 0.000000 125 -5.6072
+ 0.000000 126 -1.3841
+ 0.000000 127 -1.6793
+ 0.000000 128 0.6054
+ 0.000000 129 0.0390
+ 0.000000 130 -5.9543
+ 0.000000 131 -1.5910
+ 0.000000 132 -1.6559
+ 0.000000 133 0.2025
+ 0.000000 134 -3.6084
+ 0.000000 135 2.8223
+ 0.000000 136 -0.9791
+ 0.000000 137 3.9020
+ 0.000000 138 4.3932
+ 0.000000 139 -0.1796
+ 0.000000 140 -0.5022
+ 0.000000 141 -0.9469
+ 0.000000 142 1.1155
+ 0.000000 143 5.3109
+ 0.000000 144 1.3264
+ 0.000000 145 0.5365
+ 0.000000 146 0.5109
+ 0.000000 147 -3.5125
+ 0.000000 148 0.3803
+ 0.000000 149 -1.2272
+ 0.000000 150 -2.2695
+ 0.000000 151 3.1281
+ 0.000000 152 4.3139
+ 0.000000 153 -2.2924
+ 0.000000 154 0.0233
+ 0.000000 155 -3.1646
+ 0.000000 156 2.7875
+ 0.000000 157 -0.7124
+ 0.000000 158 -5.9856
+ 0.000000 159 -3.0120
+ 0.000000 160 -2.8344
+ 0.000000 161 -1.8310
+ 0.000000 162 -3.4288
+ 0.000000 163 -3.9051
+ 0.000000 164 5.2396
+ 0.000000 165 2.7985
+ 0.000000 166 -1.7127
+ 0.000000 167 5.7990
+ 0.000000 168 2.6108
+ 0.000000 169 3.8428
+ 0.000000 170 3.0649
+ 0.000000 171 -0.4821
+ 0.000000 172 5.3284
+ 0.000000 173 0.2070
+ 0.000000 174 -0.2515
+ 0.000000 175 -4.1468
+ 0.000000 176 6.4385
+ 0.000000 177 -4.7109
+ 0.000000 178 1.1203
+ 0.000000 179 0.4099
+ 0.000000 180 -0.3328
+ 0.000000 181 0.4363
+ 0.000000 182 -8.0394
+ 0.000000 183 -1.0587
+ 0.000000 184 -4.6100
+ 0.000000 185 1.0052
+ 0.000000 186 -3.3639
+ 0.000000 187 -0.1659
+ 0.000000 188 0.2976
+ 0.000000 189 -6.6979
+ 0.000000 190 7.8299
+ 0.000000 191 -2.0159
+ 0.000000 192 41.4373
+ 0.000000 193 -31.4183
+ 0.000000 194 -11.1354
+ 0.000000 195 -31.4183
+ 0.000000 196 -29.9501
+ 0.000000 197 42.7567
+ 0.000000 198 -11.1354
+ 0.000000 199 42.7567
+ 0.000000 200 0.8950
diff --git a/regtest/crystallization/rt-nbonds-q6/deriv2.reference b/regtest/crystallization/rt-nbonds-q6/deriv2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bf0d41c9add811736cc319922cde8e3439a8608e
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/deriv2.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w4
+ 0.000000 0 -0.2546
+ 0.000000 1 1.7915
+ 0.000000 2 1.4219
+ 0.000000 3 -3.4107
+ 0.000000 4 -3.2102
+ 0.000000 5 -3.8684
+ 0.000000 6 0.5841
+ 0.000000 7 0.5244
+ 0.000000 8 -0.5506
+ 0.000000 9 1.6802
+ 0.000000 10 -2.4090
+ 0.000000 11 4.3098
+ 0.000000 12 0.5170
+ 0.000000 13 3.1692
+ 0.000000 14 -0.7917
+ 0.000000 15 8.7314
+ 0.000000 16 3.2534
+ 0.000000 17 4.5937
+ 0.000000 18 0.1529
+ 0.000000 19 -1.3610
+ 0.000000 20 0.6062
+ 0.000000 21 2.1473
+ 0.000000 22 1.1462
+ 0.000000 23 1.7843
+ 0.000000 24 -2.5136
+ 0.000000 25 2.2836
+ 0.000000 26 -3.1486
+ 0.000000 27 -3.4742
+ 0.000000 28 -0.1403
+ 0.000000 29 0.3266
+ 0.000000 30 6.6218
+ 0.000000 31 -0.2614
+ 0.000000 32 -2.2848
+ 0.000000 33 0.9558
+ 0.000000 34 -3.4443
+ 0.000000 35 -1.7551
+ 0.000000 36 -5.0356
+ 0.000000 37 2.2322
+ 0.000000 38 -5.9115
+ 0.000000 39 -0.3786
+ 0.000000 40 -7.1256
+ 0.000000 41 0.3157
+ 0.000000 42 2.2955
+ 0.000000 43 -1.3930
+ 0.000000 44 0.4939
+ 0.000000 45 1.7099
+ 0.000000 46 -0.1880
+ 0.000000 47 2.4970
+ 0.000000 48 -5.8590
+ 0.000000 49 -4.2949
+ 0.000000 50 -1.0078
+ 0.000000 51 -4.0462
+ 0.000000 52 2.7627
+ 0.000000 53 0.5621
+ 0.000000 54 -0.4197
+ 0.000000 55 0.7168
+ 0.000000 56 1.4767
+ 0.000000 57 0.0492
+ 0.000000 58 -1.3670
+ 0.000000 59 6.6129
+ 0.000000 60 -3.1318
+ 0.000000 61 1.9615
+ 0.000000 62 4.0257
+ 0.000000 63 3.3679
+ 0.000000 64 5.1249
+ 0.000000 65 1.0571
+ 0.000000 66 -2.6718
+ 0.000000 67 1.9511
+ 0.000000 68 -3.0899
+ 0.000000 69 3.3844
+ 0.000000 70 3.5373
+ 0.000000 71 -2.5662
+ 0.000000 72 1.3854
+ 0.000000 73 -0.8866
+ 0.000000 74 3.2630
+ 0.000000 75 -5.8850
+ 0.000000 76 -7.2364
+ 0.000000 77 -2.0470
+ 0.000000 78 1.2118
+ 0.000000 79 2.7032
+ 0.000000 80 -2.0353
+ 0.000000 81 -0.2827
+ 0.000000 82 -1.6227
+ 0.000000 83 0.6232
+ 0.000000 84 1.2917
+ 0.000000 85 3.0123
+ 0.000000 86 7.6244
+ 0.000000 87 -1.9792
+ 0.000000 88 0.8384
+ 0.000000 89 6.2483
+ 0.000000 90 -1.2618
+ 0.000000 91 1.6919
+ 0.000000 92 4.9239
+ 0.000000 93 -0.0553
+ 0.000000 94 6.5349
+ 0.000000 95 -6.0543
+ 0.000000 96 -1.0205
+ 0.000000 97 0.3694
+ 0.000000 98 -7.0517
+ 0.000000 99 -0.9435
+ 0.000000 100 -1.6073
+ 0.000000 101 9.8342
+ 0.000000 102 -4.7203
+ 0.000000 103 2.7525
+ 0.000000 104 -7.9241
+ 0.000000 105 5.5616
+ 0.000000 106 1.2297
+ 0.000000 107 3.8689
+ 0.000000 108 -2.2532
+ 0.000000 109 -0.5728
+ 0.000000 110 -2.1037
+ 0.000000 111 -0.3446
+ 0.000000 112 -1.8839
+ 0.000000 113 1.1764
+ 0.000000 114 -0.9034
+ 0.000000 115 -2.5301
+ 0.000000 116 -3.4934
+ 0.000000 117 3.9375
+ 0.000000 118 0.0475
+ 0.000000 119 1.0507
+ 0.000000 120 -4.9949
+ 0.000000 121 -2.8268
+ 0.000000 122 0.4098
+ 0.000000 123 1.7328
+ 0.000000 124 -3.0211
+ 0.000000 125 -0.2859
+ 0.000000 126 1.8651
+ 0.000000 127 2.0405
+ 0.000000 128 -2.1358
+ 0.000000 129 -2.7030
+ 0.000000 130 2.5471
+ 0.000000 131 -0.2810
+ 0.000000 132 1.5934
+ 0.000000 133 -3.1017
+ 0.000000 134 -1.6080
+ 0.000000 135 0.7564
+ 0.000000 136 3.7250
+ 0.000000 137 0.8031
+ 0.000000 138 0.7069
+ 0.000000 139 -0.2153
+ 0.000000 140 -1.0334
+ 0.000000 141 1.1444
+ 0.000000 142 1.5002
+ 0.000000 143 1.0250
+ 0.000000 144 -0.4688
+ 0.000000 145 -2.3582
+ 0.000000 146 6.2597
+ 0.000000 147 3.1187
+ 0.000000 148 -2.1759
+ 0.000000 149 2.7629
+ 0.000000 150 -2.4924
+ 0.000000 151 -3.7095
+ 0.000000 152 -1.7532
+ 0.000000 153 -4.1347
+ 0.000000 154 -1.7478
+ 0.000000 155 -2.9066
+ 0.000000 156 1.3769
+ 0.000000 157 -1.3631
+ 0.000000 158 -7.2793
+ 0.000000 159 -1.2756
+ 0.000000 160 -0.2989
+ 0.000000 161 0.2878
+ 0.000000 162 1.8778
+ 0.000000 163 -3.2438
+ 0.000000 164 -5.5374
+ 0.000000 165 -3.6191
+ 0.000000 166 6.7136
+ 0.000000 167 2.8478
+ 0.000000 168 5.8495
+ 0.000000 169 -3.5060
+ 0.000000 170 2.3624
+ 0.000000 171 2.2127
+ 0.000000 172 1.3909
+ 0.000000 173 -0.8028
+ 0.000000 174 -3.6181
+ 0.000000 175 -4.5232
+ 0.000000 176 -1.1553
+ 0.000000 177 1.1278
+ 0.000000 178 0.8887
+ 0.000000 179 5.3118
+ 0.000000 180 0.6350
+ 0.000000 181 -0.7556
+ 0.000000 182 -3.5560
+ 0.000000 183 0.0509
+ 0.000000 184 1.2030
+ 0.000000 185 0.0213
+ 0.000000 186 3.0273
+ 0.000000 187 2.3146
+ 0.000000 188 -3.1933
+ 0.000000 189 1.4907
+ 0.000000 190 2.4234
+ 0.000000 191 -3.5761
+ 0.000000 192 -43.8368
+ 0.000000 193 28.3463
+ 0.000000 194 -28.0159
+ 0.000000 195 28.3463
+ 0.000000 196 -48.0443
+ 0.000000 197 -6.5965
+ 0.000000 198 -28.0159
+ 0.000000 199 -6.5965
+ 0.000000 200 -183.6319
diff --git a/regtest/crystallization/rt-nbonds-q6/plumed.dat b/regtest/crystallization/rt-nbonds-q6/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..0d6d4a995ef20dbe68d26a802fce12464fd194a5
--- /dev/null
+++ b/regtest/crystallization/rt-nbonds-q6/plumed.dat
@@ -0,0 +1,15 @@
+Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q6
+# Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q6n
+
+NLINKS ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} LABEL=w6
+# NLINKS ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} NUMERICAL_DERIVATIVES LABEL=w6n
+PRINT ARG=w6 FILE=colv1
+DUMPDERIVATIVES ARG=w6 FILE=deriv1 FMT=%8.4f
+
+Q4 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q4
+# Q4 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q4n
+
+NLINKS ARG=q4 SWITCH={RATIONAL D_0=3.0 R_0=1.5} LABEL=w4
+# NLINKS ARG=q4 SWITCH={RATIONAL D_0=3.0 R_0=1.5} NUMERICAL_DERIVATIVES LABEL=w4n
+PRINT ARG=w4 FILE=colv2
+DUMPDERIVATIVES ARG=w4 FILE=deriv2 FMT=%8.4f
diff --git a/regtest/crystallization/rt-q6-lowmem/64.xyz b/regtest/crystallization/rt-q6-lowmem/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-q6-lowmem/Makefile b/regtest/crystallization/rt-q6-lowmem/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-q6-lowmem/colv.reference b/regtest/crystallization/rt-q6-lowmem/colv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..8d69c80ee2192c76108352c9c7255dee723a579b
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/colv.reference
@@ -0,0 +1,2 @@
+#! FIELDS time q6.mean
+ 0.000000 0.245096
diff --git a/regtest/crystallization/rt-q6-lowmem/colv3.reference b/regtest/crystallization/rt-q6-lowmem/colv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..511ac4b2209d7e98efef88f378746a702b6b6fa7
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/colv3.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6.mean
+ 0.000000 0.036242
diff --git a/regtest/crystallization/rt-q6-lowmem/config b/regtest/crystallization/rt-q6-lowmem/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-q6-lowmem/deriv.reference b/regtest/crystallization/rt-q6-lowmem/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a7c522e7376756146f4ece8e74bc7b27bf920713
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/deriv.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter q6.mean
+ 0.000000 0 0.0012
+ 0.000000 1 0.0016
+ 0.000000 2 -0.0017
+ 0.000000 3 -0.0003
+ 0.000000 4 0.0017
+ 0.000000 5 -0.0031
+ 0.000000 6 -0.0013
+ 0.000000 7 -0.0015
+ 0.000000 8 -0.0023
+ 0.000000 9 0.0000
+ 0.000000 10 0.0022
+ 0.000000 11 0.0030
+ 0.000000 12 -0.0009
+ 0.000000 13 -0.0010
+ 0.000000 14 -0.0002
+ 0.000000 15 -0.0018
+ 0.000000 16 -0.0026
+ 0.000000 17 -0.0006
+ 0.000000 18 0.0009
+ 0.000000 19 -0.0008
+ 0.000000 20 0.0013
+ 0.000000 21 -0.0024
+ 0.000000 22 0.0041
+ 0.000000 23 -0.0008
+ 0.000000 24 0.0026
+ 0.000000 25 -0.0023
+ 0.000000 26 -0.0015
+ 0.000000 27 -0.0021
+ 0.000000 28 0.0029
+ 0.000000 29 0.0037
+ 0.000000 30 -0.0017
+ 0.000000 31 -0.0015
+ 0.000000 32 0.0018
+ 0.000000 33 -0.0027
+ 0.000000 34 -0.0000
+ 0.000000 35 0.0003
+ 0.000000 36 0.0006
+ 0.000000 37 -0.0016
+ 0.000000 38 0.0004
+ 0.000000 39 -0.0020
+ 0.000000 40 0.0019
+ 0.000000 41 -0.0005
+ 0.000000 42 0.0016
+ 0.000000 43 -0.0053
+ 0.000000 44 0.0001
+ 0.000000 45 -0.0031
+ 0.000000 46 -0.0020
+ 0.000000 47 -0.0020
+ 0.000000 48 -0.0014
+ 0.000000 49 0.0010
+ 0.000000 50 -0.0059
+ 0.000000 51 0.0021
+ 0.000000 52 -0.0023
+ 0.000000 53 0.0027
+ 0.000000 54 0.0011
+ 0.000000 55 0.0006
+ 0.000000 56 -0.0010
+ 0.000000 57 -0.0005
+ 0.000000 58 -0.0017
+ 0.000000 59 -0.0010
+ 0.000000 60 -0.0001
+ 0.000000 61 0.0010
+ 0.000000 62 0.0016
+ 0.000000 63 0.0017
+ 0.000000 64 0.0000
+ 0.000000 65 -0.0029
+ 0.000000 66 0.0003
+ 0.000000 67 0.0033
+ 0.000000 68 -0.0041
+ 0.000000 69 -0.0007
+ 0.000000 70 0.0014
+ 0.000000 71 -0.0004
+ 0.000000 72 0.0029
+ 0.000000 73 0.0013
+ 0.000000 74 -0.0008
+ 0.000000 75 0.0017
+ 0.000000 76 -0.0046
+ 0.000000 77 -0.0000
+ 0.000000 78 0.0009
+ 0.000000 79 -0.0008
+ 0.000000 80 0.0009
+ 0.000000 81 -0.0001
+ 0.000000 82 -0.0002
+ 0.000000 83 -0.0006
+ 0.000000 84 0.0009
+ 0.000000 85 -0.0012
+ 0.000000 86 0.0001
+ 0.000000 87 0.0015
+ 0.000000 88 0.0018
+ 0.000000 89 -0.0039
+ 0.000000 90 0.0008
+ 0.000000 91 0.0005
+ 0.000000 92 0.0029
+ 0.000000 93 0.0025
+ 0.000000 94 0.0016
+ 0.000000 95 0.0016
+ 0.000000 96 -0.0017
+ 0.000000 97 -0.0001
+ 0.000000 98 0.0022
+ 0.000000 99 -0.0024
+ 0.000000 100 0.0009
+ 0.000000 101 0.0004
+ 0.000000 102 -0.0017
+ 0.000000 103 -0.0014
+ 0.000000 104 0.0004
+ 0.000000 105 0.0002
+ 0.000000 106 -0.0033
+ 0.000000 107 -0.0020
+ 0.000000 108 -0.0001
+ 0.000000 109 0.0039
+ 0.000000 110 0.0014
+ 0.000000 111 -0.0004
+ 0.000000 112 0.0018
+ 0.000000 113 -0.0021
+ 0.000000 114 0.0037
+ 0.000000 115 -0.0004
+ 0.000000 116 0.0011
+ 0.000000 117 0.0042
+ 0.000000 118 -0.0016
+ 0.000000 119 -0.0004
+ 0.000000 120 0.0011
+ 0.000000 121 -0.0003
+ 0.000000 122 0.0016
+ 0.000000 123 0.0018
+ 0.000000 124 0.0034
+ 0.000000 125 0.0002
+ 0.000000 126 0.0009
+ 0.000000 127 0.0013
+ 0.000000 128 0.0007
+ 0.000000 129 0.0010
+ 0.000000 130 -0.0032
+ 0.000000 131 0.0021
+ 0.000000 132 -0.0027
+ 0.000000 133 -0.0000
+ 0.000000 134 0.0009
+ 0.000000 135 -0.0045
+ 0.000000 136 -0.0014
+ 0.000000 137 -0.0014
+ 0.000000 138 0.0004
+ 0.000000 139 -0.0003
+ 0.000000 140 -0.0025
+ 0.000000 141 0.0032
+ 0.000000 142 0.0037
+ 0.000000 143 0.0005
+ 0.000000 144 -0.0003
+ 0.000000 145 0.0047
+ 0.000000 146 -0.0015
+ 0.000000 147 -0.0011
+ 0.000000 148 0.0004
+ 0.000000 149 -0.0015
+ 0.000000 150 -0.0006
+ 0.000000 151 -0.0028
+ 0.000000 152 0.0036
+ 0.000000 153 -0.0040
+ 0.000000 154 -0.0003
+ 0.000000 155 -0.0031
+ 0.000000 156 0.0021
+ 0.000000 157 -0.0002
+ 0.000000 158 0.0002
+ 0.000000 159 0.0016
+ 0.000000 160 0.0010
+ 0.000000 161 0.0036
+ 0.000000 162 -0.0004
+ 0.000000 163 -0.0028
+ 0.000000 164 0.0055
+ 0.000000 165 0.0014
+ 0.000000 166 -0.0034
+ 0.000000 167 0.0023
+ 0.000000 168 -0.0002
+ 0.000000 169 -0.0002
+ 0.000000 170 -0.0006
+ 0.000000 171 -0.0009
+ 0.000000 172 0.0009
+ 0.000000 173 -0.0003
+ 0.000000 174 0.0032
+ 0.000000 175 -0.0053
+ 0.000000 176 0.0037
+ 0.000000 177 -0.0019
+ 0.000000 178 -0.0020
+ 0.000000 179 0.0011
+ 0.000000 180 -0.0000
+ 0.000000 181 0.0060
+ 0.000000 182 -0.0033
+ 0.000000 183 -0.0027
+ 0.000000 184 0.0016
+ 0.000000 185 0.0005
+ 0.000000 186 -0.0009
+ 0.000000 187 -0.0031
+ 0.000000 188 -0.0009
+ 0.000000 189 -0.0005
+ 0.000000 190 0.0049
+ 0.000000 191 0.0003
+ 0.000000 192 -0.1431
+ 0.000000 193 -0.0326
+ 0.000000 194 0.0101
+ 0.000000 195 -0.0326
+ 0.000000 196 -0.1712
+ 0.000000 197 0.0351
+ 0.000000 198 0.0101
+ 0.000000 199 0.0351
+ 0.000000 200 -0.1192
diff --git a/regtest/crystallization/rt-q6-lowmem/deriv3.reference b/regtest/crystallization/rt-q6-lowmem/deriv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2692feba41081ea512941549a0bebe17769351ab
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/deriv3.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w6.mean
+ 0.000000 0 0.0017
+ 0.000000 1 0.0017
+ 0.000000 2 0.0049
+ 0.000000 3 -0.0079
+ 0.000000 4 0.0010
+ 0.000000 5 -0.0191
+ 0.000000 6 0.0042
+ 0.000000 7 0.0026
+ 0.000000 8 -0.0191
+ 0.000000 9 -0.0045
+ 0.000000 10 0.0010
+ 0.000000 11 0.0068
+ 0.000000 12 -0.0001
+ 0.000000 13 0.0001
+ 0.000000 14 0.0001
+ 0.000000 15 -0.0004
+ 0.000000 16 -0.0072
+ 0.000000 17 -0.0002
+ 0.000000 18 -0.0069
+ 0.000000 19 -0.0003
+ 0.000000 20 -0.0000
+ 0.000000 21 -0.0015
+ 0.000000 22 -0.0003
+ 0.000000 23 -0.0023
+ 0.000000 24 0.0072
+ 0.000000 25 -0.0040
+ 0.000000 26 -0.0057
+ 0.000000 27 0.0023
+ 0.000000 28 -0.0078
+ 0.000000 29 0.0012
+ 0.000000 30 -0.0029
+ 0.000000 31 0.0131
+ 0.000000 32 0.0032
+ 0.000000 33 0.0033
+ 0.000000 34 -0.0012
+ 0.000000 35 0.0079
+ 0.000000 36 0.0002
+ 0.000000 37 -0.0002
+ 0.000000 38 -0.0054
+ 0.000000 39 0.0017
+ 0.000000 40 0.0049
+ 0.000000 41 0.0065
+ 0.000000 42 -0.0022
+ 0.000000 43 0.0053
+ 0.000000 44 0.0015
+ 0.000000 45 0.0113
+ 0.000000 46 0.0021
+ 0.000000 47 0.0040
+ 0.000000 48 -0.0040
+ 0.000000 49 -0.0010
+ 0.000000 50 -0.0038
+ 0.000000 51 -0.0027
+ 0.000000 52 0.0047
+ 0.000000 53 -0.0066
+ 0.000000 54 0.0000
+ 0.000000 55 0.0066
+ 0.000000 56 0.0076
+ 0.000000 57 -0.0008
+ 0.000000 58 -0.0033
+ 0.000000 59 -0.0064
+ 0.000000 60 -0.0007
+ 0.000000 61 -0.0101
+ 0.000000 62 -0.0022
+ 0.000000 63 -0.0087
+ 0.000000 64 0.0100
+ 0.000000 65 0.0074
+ 0.000000 66 -0.0004
+ 0.000000 67 0.0031
+ 0.000000 68 -0.0076
+ 0.000000 69 0.0045
+ 0.000000 70 -0.0045
+ 0.000000 71 -0.0019
+ 0.000000 72 0.0048
+ 0.000000 73 0.0098
+ 0.000000 74 0.0093
+ 0.000000 75 -0.0042
+ 0.000000 76 -0.0076
+ 0.000000 77 -0.0009
+ 0.000000 78 0.0060
+ 0.000000 79 -0.0106
+ 0.000000 80 -0.0006
+ 0.000000 81 -0.0031
+ 0.000000 82 -0.0031
+ 0.000000 83 0.0004
+ 0.000000 84 0.0034
+ 0.000000 85 0.0012
+ 0.000000 86 -0.0012
+ 0.000000 87 -0.0002
+ 0.000000 88 -0.0075
+ 0.000000 89 0.0214
+ 0.000000 90 0.0007
+ 0.000000 91 0.0037
+ 0.000000 92 0.0057
+ 0.000000 93 0.0081
+ 0.000000 94 0.0026
+ 0.000000 95 -0.0120
+ 0.000000 96 0.0061
+ 0.000000 97 0.0051
+ 0.000000 98 -0.0013
+ 0.000000 99 0.0005
+ 0.000000 100 0.0022
+ 0.000000 101 -0.0038
+ 0.000000 102 -0.0045
+ 0.000000 103 -0.0058
+ 0.000000 104 -0.0015
+ 0.000000 105 0.0149
+ 0.000000 106 -0.0006
+ 0.000000 107 0.0064
+ 0.000000 108 0.0011
+ 0.000000 109 0.0127
+ 0.000000 110 -0.0015
+ 0.000000 111 0.0012
+ 0.000000 112 0.0023
+ 0.000000 113 -0.0029
+ 0.000000 114 0.0085
+ 0.000000 115 -0.0047
+ 0.000000 116 -0.0120
+ 0.000000 117 0.0090
+ 0.000000 118 0.0005
+ 0.000000 119 0.0119
+ 0.000000 120 -0.0053
+ 0.000000 121 -0.0054
+ 0.000000 122 0.0036
+ 0.000000 123 0.0026
+ 0.000000 124 -0.0051
+ 0.000000 125 -0.0119
+ 0.000000 126 -0.0028
+ 0.000000 127 -0.0041
+ 0.000000 128 0.0008
+ 0.000000 129 0.0006
+ 0.000000 130 -0.0136
+ 0.000000 131 -0.0040
+ 0.000000 132 -0.0037
+ 0.000000 133 0.0007
+ 0.000000 134 -0.0078
+ 0.000000 135 0.0070
+ 0.000000 136 -0.0022
+ 0.000000 137 0.0096
+ 0.000000 138 0.0094
+ 0.000000 139 -0.0005
+ 0.000000 140 -0.0005
+ 0.000000 141 -0.0022
+ 0.000000 142 0.0025
+ 0.000000 143 0.0113
+ 0.000000 144 0.0033
+ 0.000000 145 0.0013
+ 0.000000 146 0.0012
+ 0.000000 147 -0.0076
+ 0.000000 148 0.0015
+ 0.000000 149 -0.0030
+ 0.000000 150 -0.0055
+ 0.000000 151 0.0080
+ 0.000000 152 0.0098
+ 0.000000 153 -0.0048
+ 0.000000 154 0.0001
+ 0.000000 155 -0.0062
+ 0.000000 156 0.0065
+ 0.000000 157 -0.0024
+ 0.000000 158 -0.0151
+ 0.000000 159 -0.0066
+ 0.000000 160 -0.0061
+ 0.000000 161 -0.0043
+ 0.000000 162 -0.0081
+ 0.000000 163 -0.0085
+ 0.000000 164 0.0119
+ 0.000000 165 0.0063
+ 0.000000 166 -0.0047
+ 0.000000 167 0.0134
+ 0.000000 168 0.0060
+ 0.000000 169 0.0087
+ 0.000000 170 0.0066
+ 0.000000 171 -0.0009
+ 0.000000 172 0.0114
+ 0.000000 173 0.0004
+ 0.000000 174 -0.0004
+ 0.000000 175 -0.0097
+ 0.000000 176 0.0144
+ 0.000000 177 -0.0117
+ 0.000000 178 0.0026
+ 0.000000 179 0.0020
+ 0.000000 180 -0.0007
+ 0.000000 181 0.0015
+ 0.000000 182 -0.0189
+ 0.000000 183 -0.0024
+ 0.000000 184 -0.0105
+ 0.000000 185 0.0025
+ 0.000000 186 -0.0088
+ 0.000000 187 -0.0002
+ 0.000000 188 0.0007
+ 0.000000 189 -0.0152
+ 0.000000 190 0.0183
+ 0.000000 191 -0.0046
+ 0.000000 192 0.0519
+ 0.000000 193 -0.0782
+ 0.000000 194 -0.0255
+ 0.000000 195 -0.0782
+ 0.000000 196 -0.1128
+ 0.000000 197 0.0867
+ 0.000000 198 -0.0255
+ 0.000000 199 0.0867
+ 0.000000 200 -0.0399
diff --git a/regtest/crystallization/rt-q6-lowmem/plumed.dat b/regtest/crystallization/rt-q6-lowmem/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..7c76774d7961b9cc0f05274803f50696b5326f37
--- /dev/null
+++ b/regtest/crystallization/rt-q6-lowmem/plumed.dat
@@ -0,0 +1,9 @@
+Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q6
+# Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q6n
+PRINT ARG=q6.* FILE=colv
+DUMPDERIVATIVES ARG=q6.* FILE=deriv FMT=%8.4f
+
+LOCAL_Q6 ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LOWMEM LABEL=w6
+PRINT ARG=w6.* FILE=colv3
+DUMPDERIVATIVES ARG=w6.* FILE=deriv3 FMT=%8.4f
+
diff --git a/regtest/crystallization/rt-q6-subset/64.xyz b/regtest/crystallization/rt-q6-subset/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-q6-subset/Makefile b/regtest/crystallization/rt-q6-subset/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-q6-subset/colv3.reference b/regtest/crystallization/rt-q6-subset/colv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..17de575c442c0e27b62129b798bed4017a7bba0a
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/colv3.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6.mean
+ 0.000000 -0.005288
diff --git a/regtest/crystallization/rt-q6-subset/config b/regtest/crystallization/rt-q6-subset/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-q6-subset/deriv3.reference b/regtest/crystallization/rt-q6-subset/deriv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4baa519f0d44d453d73b38a5c014931119a14e23
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/deriv3.reference
@@ -0,0 +1,586 @@
+#! FIELDS time parameter w6.mean
+ 0.000000 0 -0.0191
+ 0.000000 1 -0.0137
+ 0.000000 2 0.0086
+ 0.000000 3 -0.0108
+ 0.000000 4 0.0103
+ 0.000000 5 -0.0439
+ 0.000000 6 0.0300
+ 0.000000 7 -0.0181
+ 0.000000 8 -0.0697
+ 0.000000 9 -0.0128
+ 0.000000 10 -0.0013
+ 0.000000 11 0.0243
+ 0.000000 12 0.0036
+ 0.000000 13 0.0324
+ 0.000000 14 0.0102
+ 0.000000 15 -0.0072
+ 0.000000 16 0.0092
+ 0.000000 17 0.0004
+ 0.000000 18 -0.0106
+ 0.000000 19 -0.0049
+ 0.000000 20 -0.0031
+ 0.000000 21 0.0087
+ 0.000000 22 -0.0073
+ 0.000000 23 -0.0134
+ 0.000000 24 -0.0027
+ 0.000000 25 0.0038
+ 0.000000 26 -0.0061
+ 0.000000 27 -0.0024
+ 0.000000 28 0.0045
+ 0.000000 29 -0.0032
+ 0.000000 30 -0.0134
+ 0.000000 31 -0.0220
+ 0.000000 32 0.0061
+ 0.000000 33 0.0000
+ 0.000000 34 0.0000
+ 0.000000 35 -0.0000
+ 0.000000 36 0.0091
+ 0.000000 37 0.0053
+ 0.000000 38 -0.0099
+ 0.000000 39 -0.0000
+ 0.000000 40 0.0000
+ 0.000000 41 0.0000
+ 0.000000 42 0.0000
+ 0.000000 43 -0.0001
+ 0.000000 44 -0.0001
+ 0.000000 45 -0.0133
+ 0.000000 46 0.0004
+ 0.000000 47 0.0048
+ 0.000000 48 0.0117
+ 0.000000 49 -0.0055
+ 0.000000 50 0.0012
+ 0.000000 51 -0.0006
+ 0.000000 52 -0.0006
+ 0.000000 53 0.0005
+ 0.000000 54 0.0070
+ 0.000000 55 0.0014
+ 0.000000 56 0.0147
+ 0.000000 57 -0.0000
+ 0.000000 58 0.0002
+ 0.000000 59 0.0002
+ 0.000000 60 0.0000
+ 0.000000 61 0.0000
+ 0.000000 62 0.0000
+ 0.000000 63 0.0096
+ 0.000000 64 -0.0058
+ 0.000000 65 0.0032
+ 0.000000 66 0.0000
+ 0.000000 67 0.0000
+ 0.000000 68 0.0000
+ 0.000000 69 -0.0040
+ 0.000000 70 -0.0035
+ 0.000000 71 0.0148
+ 0.000000 72 -0.0008
+ 0.000000 73 0.0051
+ 0.000000 74 0.0074
+ 0.000000 75 0.0005
+ 0.000000 76 -0.0009
+ 0.000000 77 -0.0009
+ 0.000000 78 0.0003
+ 0.000000 79 -0.0005
+ 0.000000 80 -0.0002
+ 0.000000 81 0.0035
+ 0.000000 82 0.0005
+ 0.000000 83 -0.0010
+ 0.000000 84 0.0037
+ 0.000000 85 0.0027
+ 0.000000 86 -0.0008
+ 0.000000 87 0.0077
+ 0.000000 88 0.0014
+ 0.000000 89 -0.0000
+ 0.000000 90 -0.0000
+ 0.000000 91 0.0000
+ 0.000000 92 0.0000
+ 0.000000 93 0.0074
+ 0.000000 94 -0.0047
+ 0.000000 95 0.0023
+ 0.000000 96 -0.0000
+ 0.000000 97 -0.0000
+ 0.000000 98 0.0000
+ 0.000000 99 -0.0101
+ 0.000000 100 0.0184
+ 0.000000 101 -0.0038
+ 0.000000 102 -0.0063
+ 0.000000 103 -0.0019
+ 0.000000 104 0.0027
+ 0.000000 105 0.0025
+ 0.000000 106 0.0028
+ 0.000000 107 0.0029
+ 0.000000 108 0.0000
+ 0.000000 109 0.0000
+ 0.000000 110 0.0000
+ 0.000000 111 -0.0000
+ 0.000000 112 0.0001
+ 0.000000 113 -0.0001
+ 0.000000 114 0.0000
+ 0.000000 115 0.0000
+ 0.000000 116 -0.0000
+ 0.000000 117 -0.0030
+ 0.000000 118 -0.0143
+ 0.000000 119 -0.0110
+ 0.000000 120 0.0055
+ 0.000000 121 0.0043
+ 0.000000 122 0.0234
+ 0.000000 123 -0.0000
+ 0.000000 124 0.0000
+ 0.000000 125 0.0000
+ 0.000000 126 -0.0040
+ 0.000000 127 0.0007
+ 0.000000 128 -0.0057
+ 0.000000 129 0.0024
+ 0.000000 130 -0.0056
+ 0.000000 131 -0.0244
+ 0.000000 132 0.0020
+ 0.000000 133 -0.0059
+ 0.000000 134 0.0076
+ 0.000000 135 -0.0070
+ 0.000000 136 0.0009
+ 0.000000 137 0.0080
+ 0.000000 138 -0.0000
+ 0.000000 139 0.0000
+ 0.000000 140 0.0000
+ 0.000000 141 0.0000
+ 0.000000 142 -0.0002
+ 0.000000 143 -0.0001
+ 0.000000 144 -0.0003
+ 0.000000 145 -0.0181
+ 0.000000 146 0.0127
+ 0.000000 147 0.0003
+ 0.000000 148 -0.0033
+ 0.000000 149 0.0012
+ 0.000000 150 -0.0001
+ 0.000000 151 -0.0000
+ 0.000000 152 0.0000
+ 0.000000 153 0.0085
+ 0.000000 154 -0.0073
+ 0.000000 155 0.0006
+ 0.000000 156 -0.0000
+ 0.000000 157 0.0000
+ 0.000000 158 0.0000
+ 0.000000 159 -0.0000
+ 0.000000 160 -0.0001
+ 0.000000 161 -0.0004
+ 0.000000 162 -0.0097
+ 0.000000 163 0.0027
+ 0.000000 164 -0.0004
+ 0.000000 165 0.0014
+ 0.000000 166 -0.0010
+ 0.000000 167 0.0075
+ 0.000000 168 0.0057
+ 0.000000 169 -0.0039
+ 0.000000 170 0.0127
+ 0.000000 171 0.0075
+ 0.000000 172 -0.0013
+ 0.000000 173 0.0002
+ 0.000000 174 -0.0000
+ 0.000000 175 -0.0000
+ 0.000000 176 -0.0000
+ 0.000000 177 0.0019
+ 0.000000 178 0.0004
+ 0.000000 179 0.0028
+ 0.000000 180 -0.0020
+ 0.000000 181 -0.0043
+ 0.000000 182 0.0106
+ 0.000000 183 -0.0000
+ 0.000000 184 -0.0001
+ 0.000000 185 0.0000
+ 0.000000 186 0.0051
+ 0.000000 187 0.0206
+ 0.000000 188 -0.0031
+ 0.000000 189 0.0000
+ 0.000000 190 0.0000
+ 0.000000 191 0.0000
+ 0.000000 192 0.0019
+ 0.000000 193 0.0029
+ 0.000000 194 -0.0073
+ 0.000000 195 0.0023
+ 0.000000 196 0.0096
+ 0.000000 197 -0.0043
+ 0.000000 198 0.0013
+ 0.000000 199 0.0055
+ 0.000000 200 0.0042
+ 0.000000 201 0.0019
+ 0.000000 202 -0.0002
+ 0.000000 203 -0.0001
+ 0.000000 204 -0.0000
+ 0.000000 205 0.0000
+ 0.000000 206 -0.0000
+ 0.000000 207 0.0012
+ 0.000000 208 -0.0027
+ 0.000000 209 0.0013
+ 0.000000 210 0.0000
+ 0.000000 211 -0.0003
+ 0.000000 212 -0.0001
+ 0.000000 213 0.0013
+ 0.000000 214 0.0109
+ 0.000000 215 -0.0054
+ 0.000000 216 -0.0001
+ 0.000000 217 0.0002
+ 0.000000 218 0.0004
+ 0.000000 219 -0.0003
+ 0.000000 220 -0.0015
+ 0.000000 221 -0.0009
+ 0.000000 222 -0.0018
+ 0.000000 223 0.0074
+ 0.000000 224 0.0049
+ 0.000000 225 -0.0098
+ 0.000000 226 0.0064
+ 0.000000 227 0.0011
+ 0.000000 228 0.0016
+ 0.000000 229 0.0001
+ 0.000000 230 0.0016
+ 0.000000 231 -0.0085
+ 0.000000 232 0.0037
+ 0.000000 233 -0.0005
+ 0.000000 234 -0.0006
+ 0.000000 235 -0.0015
+ 0.000000 236 0.0006
+ 0.000000 237 -0.0000
+ 0.000000 238 -0.0000
+ 0.000000 239 0.0000
+ 0.000000 240 0.0069
+ 0.000000 241 -0.0061
+ 0.000000 242 0.0014
+ 0.000000 243 -0.0003
+ 0.000000 244 -0.0006
+ 0.000000 245 0.0003
+ 0.000000 246 0.0048
+ 0.000000 247 -0.0115
+ 0.000000 248 0.0025
+ 0.000000 249 0.0009
+ 0.000000 250 0.0041
+ 0.000000 251 -0.0083
+ 0.000000 252 -0.0006
+ 0.000000 253 0.0068
+ 0.000000 254 0.0001
+ 0.000000 255 0.0000
+ 0.000000 256 0.0009
+ 0.000000 257 -0.0004
+ 0.000000 258 0.0008
+ 0.000000 259 0.0038
+ 0.000000 260 -0.0048
+ 0.000000 261 -0.0014
+ 0.000000 262 -0.0003
+ 0.000000 263 -0.0011
+ 0.000000 264 0.0004
+ 0.000000 265 0.0107
+ 0.000000 266 0.0161
+ 0.000000 267 0.0001
+ 0.000000 268 0.0000
+ 0.000000 269 0.0000
+ 0.000000 270 0.0019
+ 0.000000 271 -0.0042
+ 0.000000 272 0.0042
+ 0.000000 273 0.0001
+ 0.000000 274 0.0000
+ 0.000000 275 -0.0000
+ 0.000000 276 -0.0000
+ 0.000000 277 -0.0006
+ 0.000000 278 -0.0035
+ 0.000000 279 -0.0038
+ 0.000000 280 -0.0016
+ 0.000000 281 0.0070
+ 0.000000 282 0.0031
+ 0.000000 283 -0.0100
+ 0.000000 284 -0.0019
+ 0.000000 285 0.0000
+ 0.000000 286 0.0002
+ 0.000000 287 -0.0002
+ 0.000000 288 -0.0000
+ 0.000000 289 0.0000
+ 0.000000 290 0.0003
+ 0.000000 291 0.0000
+ 0.000000 292 0.0002
+ 0.000000 293 -0.0001
+ 0.000000 294 -0.0030
+ 0.000000 295 0.0048
+ 0.000000 296 0.0060
+ 0.000000 297 0.0113
+ 0.000000 298 -0.0078
+ 0.000000 299 0.0079
+ 0.000000 300 -0.0001
+ 0.000000 301 -0.0002
+ 0.000000 302 0.0002
+ 0.000000 303 0.0006
+ 0.000000 304 -0.0045
+ 0.000000 305 0.0061
+ 0.000000 306 0.0022
+ 0.000000 307 -0.0150
+ 0.000000 308 -0.0067
+ 0.000000 309 0.0277
+ 0.000000 310 0.0061
+ 0.000000 311 0.0226
+ 0.000000 312 -0.0072
+ 0.000000 313 0.0080
+ 0.000000 314 0.0053
+ 0.000000 315 -0.0001
+ 0.000000 316 0.0004
+ 0.000000 317 0.0002
+ 0.000000 318 -0.0002
+ 0.000000 319 -0.0002
+ 0.000000 320 0.0000
+ 0.000000 321 -0.0234
+ 0.000000 322 -0.0020
+ 0.000000 323 0.0061
+ 0.000000 324 -0.0012
+ 0.000000 325 -0.0022
+ 0.000000 326 -0.0000
+ 0.000000 327 0.0007
+ 0.000000 328 0.0005
+ 0.000000 329 -0.0003
+ 0.000000 330 -0.0066
+ 0.000000 331 0.0033
+ 0.000000 332 -0.0013
+ 0.000000 333 0.0001
+ 0.000000 334 0.0003
+ 0.000000 335 0.0000
+ 0.000000 336 -0.0029
+ 0.000000 337 0.0040
+ 0.000000 338 -0.0033
+ 0.000000 339 -0.0066
+ 0.000000 340 -0.0127
+ 0.000000 341 0.0058
+ 0.000000 342 0.0030
+ 0.000000 343 0.0047
+ 0.000000 344 0.0002
+ 0.000000 345 0.0075
+ 0.000000 346 0.0008
+ 0.000000 347 0.0018
+ 0.000000 348 0.0150
+ 0.000000 349 -0.0102
+ 0.000000 350 0.0095
+ 0.000000 351 0.0000
+ 0.000000 352 -0.0003
+ 0.000000 353 0.0005
+ 0.000000 354 0.0068
+ 0.000000 355 -0.0007
+ 0.000000 356 -0.0097
+ 0.000000 357 -0.0122
+ 0.000000 358 -0.0060
+ 0.000000 359 0.0256
+ 0.000000 360 -0.0002
+ 0.000000 361 -0.0002
+ 0.000000 362 -0.0003
+ 0.000000 363 -0.0015
+ 0.000000 364 0.0046
+ 0.000000 365 0.0023
+ 0.000000 366 0.0000
+ 0.000000 367 -0.0000
+ 0.000000 368 -0.0000
+ 0.000000 369 0.0063
+ 0.000000 370 0.0013
+ 0.000000 371 0.0095
+ 0.000000 372 -0.0019
+ 0.000000 373 -0.0001
+ 0.000000 374 -0.0106
+ 0.000000 375 -0.0117
+ 0.000000 376 -0.0073
+ 0.000000 377 0.0053
+ 0.000000 378 -0.0024
+ 0.000000 379 -0.0001
+ 0.000000 380 -0.0005
+ 0.000000 381 -0.0002
+ 0.000000 382 0.0001
+ 0.000000 383 -0.0001
+ 0.000000 384 -0.0017
+ 0.000000 385 -0.0011
+ 0.000000 386 -0.0071
+ 0.000000 387 -0.0053
+ 0.000000 388 0.0011
+ 0.000000 389 -0.0123
+ 0.000000 390 0.0020
+ 0.000000 391 -0.0009
+ 0.000000 392 0.0006
+ 0.000000 393 0.0075
+ 0.000000 394 0.0046
+ 0.000000 395 0.0039
+ 0.000000 396 0.0108
+ 0.000000 397 -0.0059
+ 0.000000 398 0.0081
+ 0.000000 399 -0.0021
+ 0.000000 400 -0.0004
+ 0.000000 401 -0.0004
+ 0.000000 402 0.0054
+ 0.000000 403 -0.0027
+ 0.000000 404 0.0005
+ 0.000000 405 0.0059
+ 0.000000 406 0.0053
+ 0.000000 407 -0.0034
+ 0.000000 408 -0.0024
+ 0.000000 409 0.0009
+ 0.000000 410 0.0003
+ 0.000000 411 -0.0010
+ 0.000000 412 -0.0049
+ 0.000000 413 0.0025
+ 0.000000 414 0.0010
+ 0.000000 415 -0.0052
+ 0.000000 416 0.0062
+ 0.000000 417 -0.0084
+ 0.000000 418 0.0037
+ 0.000000 419 0.0035
+ 0.000000 420 0.0023
+ 0.000000 421 0.0001
+ 0.000000 422 0.0052
+ 0.000000 423 0.0012
+ 0.000000 424 0.0111
+ 0.000000 425 0.0006
+ 0.000000 426 0.0050
+ 0.000000 427 -0.0016
+ 0.000000 428 -0.0008
+ 0.000000 429 -0.0047
+ 0.000000 430 0.0037
+ 0.000000 431 0.0004
+ 0.000000 432 -0.0065
+ 0.000000 433 0.0000
+ 0.000000 434 -0.0060
+ 0.000000 435 -0.0014
+ 0.000000 436 -0.0048
+ 0.000000 437 -0.0010
+ 0.000000 438 -0.0020
+ 0.000000 439 -0.0050
+ 0.000000 440 -0.0004
+ 0.000000 441 0.0036
+ 0.000000 442 0.0069
+ 0.000000 443 -0.0035
+ 0.000000 444 -0.0086
+ 0.000000 445 0.0052
+ 0.000000 446 -0.0016
+ 0.000000 447 -0.0002
+ 0.000000 448 0.0058
+ 0.000000 449 -0.0011
+ 0.000000 450 0.0006
+ 0.000000 451 0.0015
+ 0.000000 452 -0.0064
+ 0.000000 453 0.0039
+ 0.000000 454 0.0065
+ 0.000000 455 -0.0128
+ 0.000000 456 0.0001
+ 0.000000 457 0.0023
+ 0.000000 458 -0.0008
+ 0.000000 459 0.0036
+ 0.000000 460 0.0021
+ 0.000000 461 0.0002
+ 0.000000 462 0.0063
+ 0.000000 463 -0.0021
+ 0.000000 464 0.0005
+ 0.000000 465 0.0048
+ 0.000000 466 -0.0013
+ 0.000000 467 0.0001
+ 0.000000 468 0.0041
+ 0.000000 469 -0.0008
+ 0.000000 470 -0.0061
+ 0.000000 471 0.0046
+ 0.000000 472 -0.0015
+ 0.000000 473 0.0066
+ 0.000000 474 0.0095
+ 0.000000 475 -0.0014
+ 0.000000 476 -0.0008
+ 0.000000 477 -0.0079
+ 0.000000 478 -0.0016
+ 0.000000 479 -0.0057
+ 0.000000 480 0.0023
+ 0.000000 481 0.0030
+ 0.000000 482 -0.0125
+ 0.000000 483 0.0014
+ 0.000000 484 0.0076
+ 0.000000 485 -0.0005
+ 0.000000 486 -0.0090
+ 0.000000 487 -0.0003
+ 0.000000 488 -0.0069
+ 0.000000 489 -0.0041
+ 0.000000 490 -0.0083
+ 0.000000 491 0.0012
+ 0.000000 492 -0.0025
+ 0.000000 493 0.0085
+ 0.000000 494 0.0036
+ 0.000000 495 0.0052
+ 0.000000 496 -0.0105
+ 0.000000 497 0.0021
+ 0.000000 498 0.0005
+ 0.000000 499 -0.0120
+ 0.000000 500 -0.0061
+ 0.000000 501 0.0051
+ 0.000000 502 -0.0043
+ 0.000000 503 -0.0001
+ 0.000000 504 -0.0041
+ 0.000000 505 0.0107
+ 0.000000 506 0.0041
+ 0.000000 507 -0.0021
+ 0.000000 508 -0.0059
+ 0.000000 509 0.0050
+ 0.000000 510 0.0024
+ 0.000000 511 0.0032
+ 0.000000 512 -0.0068
+ 0.000000 513 -0.0140
+ 0.000000 514 0.0019
+ 0.000000 515 -0.0068
+ 0.000000 516 0.0017
+ 0.000000 517 0.0071
+ 0.000000 518 0.0010
+ 0.000000 519 0.0105
+ 0.000000 520 0.0057
+ 0.000000 521 0.0011
+ 0.000000 522 -0.0001
+ 0.000000 523 0.0062
+ 0.000000 524 -0.0000
+ 0.000000 525 0.0021
+ 0.000000 526 -0.0025
+ 0.000000 527 -0.0020
+ 0.000000 528 -0.0047
+ 0.000000 529 -0.0034
+ 0.000000 530 -0.0043
+ 0.000000 531 -0.0005
+ 0.000000 532 -0.0045
+ 0.000000 533 -0.0014
+ 0.000000 534 -0.0084
+ 0.000000 535 -0.0012
+ 0.000000 536 -0.0023
+ 0.000000 537 -0.0022
+ 0.000000 538 -0.0096
+ 0.000000 539 -0.0013
+ 0.000000 540 0.0134
+ 0.000000 541 -0.0018
+ 0.000000 542 0.0017
+ 0.000000 543 -0.0111
+ 0.000000 544 0.0019
+ 0.000000 545 -0.0031
+ 0.000000 546 0.0064
+ 0.000000 547 0.0009
+ 0.000000 548 -0.0135
+ 0.000000 549 0.0007
+ 0.000000 550 0.0006
+ 0.000000 551 0.0105
+ 0.000000 552 0.0005
+ 0.000000 553 0.0014
+ 0.000000 554 -0.0022
+ 0.000000 555 -0.0012
+ 0.000000 556 0.0060
+ 0.000000 557 0.0008
+ 0.000000 558 0.0025
+ 0.000000 559 0.0027
+ 0.000000 560 0.0021
+ 0.000000 561 -0.0055
+ 0.000000 562 0.0032
+ 0.000000 563 0.0013
+ 0.000000 564 -0.0069
+ 0.000000 565 -0.0046
+ 0.000000 566 -0.0031
+ 0.000000 567 -0.0114
+ 0.000000 568 0.0003
+ 0.000000 569 0.0010
+ 0.000000 570 -0.0065
+ 0.000000 571 0.0040
+ 0.000000 572 -0.0078
+ 0.000000 573 0.0011
+ 0.000000 574 0.0004
+ 0.000000 575 -0.0037
+ 0.000000 576 -0.0231
+ 0.000000 577 -0.1953
+ 0.000000 578 0.0762
+ 0.000000 579 -0.1953
+ 0.000000 580 0.0424
+ 0.000000 581 -0.1586
+ 0.000000 582 0.0762
+ 0.000000 583 -0.1586
+ 0.000000 584 -0.0484
diff --git a/regtest/crystallization/rt-q6-subset/plumed.dat b/regtest/crystallization/rt-q6-subset/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..6fcffbed047fb4fd35158108e7886cdae02eadd2
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/plumed.dat
@@ -0,0 +1,7 @@
+Q6 SPECIESA=1-5 SPECIESB=1-64 D_0=3.0 R_0=1.5 LABEL=q6a
+Q6 SPECIESA=6-64 SPECIESB=1-64 D_0=3.0 R_0=1.5 LABEL=q6b
+
+LOCAL_Q6 ARG=q6a,q6b SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LOWMEM LABEL=w6
+PRINT ARG=w6.* FILE=colv3
+DUMPDERIVATIVES ARG=w6.* FILE=deriv3 FMT=%8.4f
+
diff --git a/regtest/crystallization/rt-q6/64.xyz b/regtest/crystallization/rt-q6/64.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..90b3ae19c7598dd32c498e7105925df054c3e788
--- /dev/null
+++ b/regtest/crystallization/rt-q6/64.xyz
@@ -0,0 +1,66 @@
+ 64
+12.41642 12.41642 12.41642
+ Ge 1.473000000000 2.211000000000 8.700200000000
+ Ge 4.886500000000 3.830000000000 6.593500000000
+ Ge 3.807000000000 1.978700000000 10.045000000000
+ Ge 5.002000000000 3.883500000000 1.357000000000
+ Ge 9.636000000000 1.604000000000 8.697700000000
+ Ge 6.559800000000 11.084000000000 9.650400000000
+ Ge 0.627000000000 0.390000000000 2.224300000000
+ Ge 3.341900000000 6.765300000000 1.369500000000
+ Ge 5.032000000000 9.650500000000 2.785000000000
+ Ge 1.682700000000 10.392700000000 5.459500000000
+ Ge 3.517300000000 12.039000000000 5.930600000000
+ Ge 1.072000000000 5.374900000000 12.335000000000
+ Ge 0.863390000000 11.308000000000 0.275000000000
+ Ge 5.867800000000 0.672000000000 6.605200000000
+ Ge 3.961000000000 8.414000000000 8.691600000000
+ Ge 11.570960000000 10.444000000000 2.125000000000
+ Ge 1.736000000000 6.845200000000 6.129000000000
+ Ge 7.557300000000 8.842800000000 6.611800000000
+ Ge 2.785800000000 2.591200000000 1.833300000000
+ Ge 11.564000000000 11.555000000000 10.928000000000
+ Ge 3.324000000000 11.334000000000 12.095000000000
+ Ge 10.532000000000 9.377700000000 6.724000000000
+ Ge 7.157000000000 11.468000000000 12.063000000000
+ Ge 0.027000000000 4.622000000000 5.996200000000
+ Ge 4.564000000000 6.513200000000 5.370200000000
+ Ge 12.189770000000 7.981000000000 2.257000000000
+ Ge 8.973100000000 0.437000000000 4.852800000000
+ Ge 9.086200000000 9.857000000000 0.975000000000
+ Ge 6.516500000000 12.170000000000 2.438600000000
+ Ge 8.955900000000 4.612000000000 4.478000000000
+ Ge 7.419000000000 3.301600000000 0.450000000000
+ Ge 10.808000000000 7.170600000000 11.109000000000
+ Te 4.818200000000 9.096200000000 6.189300000000
+ Te 10.663400000000 6.726900000000 5.343000000000
+ Te 7.021700000000 4.814600000000 10.649000000000
+ Te 3.253500000000 5.713300000000 8.267800000000
+ Te 10.322000000000 1.250000000000 2.209500000000
+ Te 0.300000000000 5.033000000000 8.902400000000
+ Te 12.092000000000 0.227000000000 8.527200000000
+ Te 6.329000000000 2.634100000000 8.525500000000
+ Te 8.044800000000 11.712000000000 7.575400000000
+ Te 2.150000000000 8.302000000000 3.591400000000
+ Te 11.581000000000 11.201000000000 4.824700000000
+ Te 3.960900000000 4.755000000000 11.528710000000
+ Te 3.815300000000 12.139000000000 3.263700000000
+ Te 9.419700000000 7.232700000000 1.010000000000
+ Te 1.211700000000 1.726300000000 12.223470000000
+ Te 0.798460000000 8.988100000000 7.517700000000
+ Te 10.078000000000 9.503000000000 9.977500000000
+ Te 9.336700000000 0.894000000000 11.469560000000
+ Te 7.251000000000 5.783400000000 6.399000000000
+ Te 3.740000000000 11.515000000000 9.383700000000
+ Te 10.329000000000 2.726600000000 5.835100000000
+ Te 6.722900000000 8.386100000000 9.226500000000
+ Te 1.247000000000 4.660000000000 2.609100000000
+ Te 5.628500000000 6.170200000000 2.845000000000
+ Te 4.742900000000 9.191800000000 0.212000000000
+ Te 5.134400000000 0.984830000000 12.244000000000
+ Te 8.033800000000 10.061100000000 3.578600000000
+ Te 9.840000000000 4.825000000000 9.743000000000
+ Te 6.760000000000 2.189000000000 4.410700000000
+ Te 2.334000000000 2.201000000000 6.079000000000
+ Te 9.930600000000 3.982900000000 1.562000000000
+ Te 0.806810000000 8.091100000000 12.264000000000
diff --git a/regtest/crystallization/rt-q6/Makefile b/regtest/crystallization/rt-q6/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-q6/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-q6/colv.reference b/regtest/crystallization/rt-q6/colv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..8d69c80ee2192c76108352c9c7255dee723a579b
--- /dev/null
+++ b/regtest/crystallization/rt-q6/colv.reference
@@ -0,0 +1,2 @@
+#! FIELDS time q6.mean
+ 0.000000 0.245096
diff --git a/regtest/crystallization/rt-q6/colv2.reference b/regtest/crystallization/rt-q6/colv2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..9429375c744b2ffa30efb090c4b3938789f57b75
--- /dev/null
+++ b/regtest/crystallization/rt-q6/colv2.reference
@@ -0,0 +1,2 @@
+#! FIELDS time c.mean
+ 0.000000 13.570253
diff --git a/regtest/crystallization/rt-q6/colv3.reference b/regtest/crystallization/rt-q6/colv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..511ac4b2209d7e98efef88f378746a702b6b6fa7
--- /dev/null
+++ b/regtest/crystallization/rt-q6/colv3.reference
@@ -0,0 +1,2 @@
+#! FIELDS time w6.mean
+ 0.000000 0.036242
diff --git a/regtest/crystallization/rt-q6/colv4.reference b/regtest/crystallization/rt-q6/colv4.reference
new file mode 100644
index 0000000000000000000000000000000000000000..8bd82ca0535e0cc01c70b169fc340d11c00bb64f
--- /dev/null
+++ b/regtest/crystallization/rt-q6/colv4.reference
@@ -0,0 +1,2 @@
+#! FIELDS time q4.mean
+ 0.000000 0.153825
diff --git a/regtest/crystallization/rt-q6/config b/regtest/crystallization/rt-q6/config
new file mode 100644
index 0000000000000000000000000000000000000000..e07432072a91405171ff68d3c3d22a09fde3346c
--- /dev/null
+++ b/regtest/crystallization/rt-q6/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz 64.xyz"
diff --git a/regtest/crystallization/rt-q6/deriv.reference b/regtest/crystallization/rt-q6/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a7c522e7376756146f4ece8e74bc7b27bf920713
--- /dev/null
+++ b/regtest/crystallization/rt-q6/deriv.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter q6.mean
+ 0.000000 0 0.0012
+ 0.000000 1 0.0016
+ 0.000000 2 -0.0017
+ 0.000000 3 -0.0003
+ 0.000000 4 0.0017
+ 0.000000 5 -0.0031
+ 0.000000 6 -0.0013
+ 0.000000 7 -0.0015
+ 0.000000 8 -0.0023
+ 0.000000 9 0.0000
+ 0.000000 10 0.0022
+ 0.000000 11 0.0030
+ 0.000000 12 -0.0009
+ 0.000000 13 -0.0010
+ 0.000000 14 -0.0002
+ 0.000000 15 -0.0018
+ 0.000000 16 -0.0026
+ 0.000000 17 -0.0006
+ 0.000000 18 0.0009
+ 0.000000 19 -0.0008
+ 0.000000 20 0.0013
+ 0.000000 21 -0.0024
+ 0.000000 22 0.0041
+ 0.000000 23 -0.0008
+ 0.000000 24 0.0026
+ 0.000000 25 -0.0023
+ 0.000000 26 -0.0015
+ 0.000000 27 -0.0021
+ 0.000000 28 0.0029
+ 0.000000 29 0.0037
+ 0.000000 30 -0.0017
+ 0.000000 31 -0.0015
+ 0.000000 32 0.0018
+ 0.000000 33 -0.0027
+ 0.000000 34 -0.0000
+ 0.000000 35 0.0003
+ 0.000000 36 0.0006
+ 0.000000 37 -0.0016
+ 0.000000 38 0.0004
+ 0.000000 39 -0.0020
+ 0.000000 40 0.0019
+ 0.000000 41 -0.0005
+ 0.000000 42 0.0016
+ 0.000000 43 -0.0053
+ 0.000000 44 0.0001
+ 0.000000 45 -0.0031
+ 0.000000 46 -0.0020
+ 0.000000 47 -0.0020
+ 0.000000 48 -0.0014
+ 0.000000 49 0.0010
+ 0.000000 50 -0.0059
+ 0.000000 51 0.0021
+ 0.000000 52 -0.0023
+ 0.000000 53 0.0027
+ 0.000000 54 0.0011
+ 0.000000 55 0.0006
+ 0.000000 56 -0.0010
+ 0.000000 57 -0.0005
+ 0.000000 58 -0.0017
+ 0.000000 59 -0.0010
+ 0.000000 60 -0.0001
+ 0.000000 61 0.0010
+ 0.000000 62 0.0016
+ 0.000000 63 0.0017
+ 0.000000 64 0.0000
+ 0.000000 65 -0.0029
+ 0.000000 66 0.0003
+ 0.000000 67 0.0033
+ 0.000000 68 -0.0041
+ 0.000000 69 -0.0007
+ 0.000000 70 0.0014
+ 0.000000 71 -0.0004
+ 0.000000 72 0.0029
+ 0.000000 73 0.0013
+ 0.000000 74 -0.0008
+ 0.000000 75 0.0017
+ 0.000000 76 -0.0046
+ 0.000000 77 -0.0000
+ 0.000000 78 0.0009
+ 0.000000 79 -0.0008
+ 0.000000 80 0.0009
+ 0.000000 81 -0.0001
+ 0.000000 82 -0.0002
+ 0.000000 83 -0.0006
+ 0.000000 84 0.0009
+ 0.000000 85 -0.0012
+ 0.000000 86 0.0001
+ 0.000000 87 0.0015
+ 0.000000 88 0.0018
+ 0.000000 89 -0.0039
+ 0.000000 90 0.0008
+ 0.000000 91 0.0005
+ 0.000000 92 0.0029
+ 0.000000 93 0.0025
+ 0.000000 94 0.0016
+ 0.000000 95 0.0016
+ 0.000000 96 -0.0017
+ 0.000000 97 -0.0001
+ 0.000000 98 0.0022
+ 0.000000 99 -0.0024
+ 0.000000 100 0.0009
+ 0.000000 101 0.0004
+ 0.000000 102 -0.0017
+ 0.000000 103 -0.0014
+ 0.000000 104 0.0004
+ 0.000000 105 0.0002
+ 0.000000 106 -0.0033
+ 0.000000 107 -0.0020
+ 0.000000 108 -0.0001
+ 0.000000 109 0.0039
+ 0.000000 110 0.0014
+ 0.000000 111 -0.0004
+ 0.000000 112 0.0018
+ 0.000000 113 -0.0021
+ 0.000000 114 0.0037
+ 0.000000 115 -0.0004
+ 0.000000 116 0.0011
+ 0.000000 117 0.0042
+ 0.000000 118 -0.0016
+ 0.000000 119 -0.0004
+ 0.000000 120 0.0011
+ 0.000000 121 -0.0003
+ 0.000000 122 0.0016
+ 0.000000 123 0.0018
+ 0.000000 124 0.0034
+ 0.000000 125 0.0002
+ 0.000000 126 0.0009
+ 0.000000 127 0.0013
+ 0.000000 128 0.0007
+ 0.000000 129 0.0010
+ 0.000000 130 -0.0032
+ 0.000000 131 0.0021
+ 0.000000 132 -0.0027
+ 0.000000 133 -0.0000
+ 0.000000 134 0.0009
+ 0.000000 135 -0.0045
+ 0.000000 136 -0.0014
+ 0.000000 137 -0.0014
+ 0.000000 138 0.0004
+ 0.000000 139 -0.0003
+ 0.000000 140 -0.0025
+ 0.000000 141 0.0032
+ 0.000000 142 0.0037
+ 0.000000 143 0.0005
+ 0.000000 144 -0.0003
+ 0.000000 145 0.0047
+ 0.000000 146 -0.0015
+ 0.000000 147 -0.0011
+ 0.000000 148 0.0004
+ 0.000000 149 -0.0015
+ 0.000000 150 -0.0006
+ 0.000000 151 -0.0028
+ 0.000000 152 0.0036
+ 0.000000 153 -0.0040
+ 0.000000 154 -0.0003
+ 0.000000 155 -0.0031
+ 0.000000 156 0.0021
+ 0.000000 157 -0.0002
+ 0.000000 158 0.0002
+ 0.000000 159 0.0016
+ 0.000000 160 0.0010
+ 0.000000 161 0.0036
+ 0.000000 162 -0.0004
+ 0.000000 163 -0.0028
+ 0.000000 164 0.0055
+ 0.000000 165 0.0014
+ 0.000000 166 -0.0034
+ 0.000000 167 0.0023
+ 0.000000 168 -0.0002
+ 0.000000 169 -0.0002
+ 0.000000 170 -0.0006
+ 0.000000 171 -0.0009
+ 0.000000 172 0.0009
+ 0.000000 173 -0.0003
+ 0.000000 174 0.0032
+ 0.000000 175 -0.0053
+ 0.000000 176 0.0037
+ 0.000000 177 -0.0019
+ 0.000000 178 -0.0020
+ 0.000000 179 0.0011
+ 0.000000 180 -0.0000
+ 0.000000 181 0.0060
+ 0.000000 182 -0.0033
+ 0.000000 183 -0.0027
+ 0.000000 184 0.0016
+ 0.000000 185 0.0005
+ 0.000000 186 -0.0009
+ 0.000000 187 -0.0031
+ 0.000000 188 -0.0009
+ 0.000000 189 -0.0005
+ 0.000000 190 0.0049
+ 0.000000 191 0.0003
+ 0.000000 192 -0.1431
+ 0.000000 193 -0.0326
+ 0.000000 194 0.0101
+ 0.000000 195 -0.0326
+ 0.000000 196 -0.1712
+ 0.000000 197 0.0351
+ 0.000000 198 0.0101
+ 0.000000 199 0.0351
+ 0.000000 200 -0.1192
diff --git a/regtest/crystallization/rt-q6/deriv2.reference b/regtest/crystallization/rt-q6/deriv2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..33b692b27208a3d39b227b155d95dd4b70f562bd
--- /dev/null
+++ b/regtest/crystallization/rt-q6/deriv2.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter c.mean
+ 0.000000 0 0.0097
+ 0.000000 1 -0.0011
+ 0.000000 2 0.0021
+ 0.000000 3 -0.0394
+ 0.000000 4 0.0102
+ 0.000000 5 0.0040
+ 0.000000 6 0.0262
+ 0.000000 7 0.0234
+ 0.000000 8 -0.0092
+ 0.000000 9 -0.0410
+ 0.000000 10 -0.0517
+ 0.000000 11 0.0031
+ 0.000000 12 -0.0217
+ 0.000000 13 -0.0134
+ 0.000000 14 -0.0057
+ 0.000000 15 -0.0011
+ 0.000000 16 0.0435
+ 0.000000 17 -0.0060
+ 0.000000 18 -0.0021
+ 0.000000 19 -0.0027
+ 0.000000 20 0.0279
+ 0.000000 21 -0.0030
+ 0.000000 22 -0.0048
+ 0.000000 23 0.0250
+ 0.000000 24 0.0056
+ 0.000000 25 0.0392
+ 0.000000 26 0.0204
+ 0.000000 27 0.0104
+ 0.000000 28 0.0120
+ 0.000000 29 -0.0064
+ 0.000000 30 0.0051
+ 0.000000 31 -0.0027
+ 0.000000 32 0.0143
+ 0.000000 33 -0.0089
+ 0.000000 34 -0.0177
+ 0.000000 35 -0.0153
+ 0.000000 36 0.0081
+ 0.000000 37 0.0058
+ 0.000000 38 0.0060
+ 0.000000 39 0.0140
+ 0.000000 40 -0.0551
+ 0.000000 41 -0.0152
+ 0.000000 42 0.0027
+ 0.000000 43 0.0130
+ 0.000000 44 0.0054
+ 0.000000 45 -0.0078
+ 0.000000 46 0.0027
+ 0.000000 47 0.0034
+ 0.000000 48 -0.0020
+ 0.000000 49 -0.0247
+ 0.000000 50 -0.0523
+ 0.000000 51 -0.0227
+ 0.000000 52 0.0411
+ 0.000000 53 -0.0164
+ 0.000000 54 0.0507
+ 0.000000 55 -0.0270
+ 0.000000 56 -0.0041
+ 0.000000 57 0.0178
+ 0.000000 58 -0.0327
+ 0.000000 59 0.0111
+ 0.000000 60 -0.0226
+ 0.000000 61 -0.0163
+ 0.000000 62 0.0183
+ 0.000000 63 0.0010
+ 0.000000 64 0.0038
+ 0.000000 65 -0.0115
+ 0.000000 66 0.0263
+ 0.000000 67 0.0133
+ 0.000000 68 -0.0225
+ 0.000000 69 0.0137
+ 0.000000 70 0.0298
+ 0.000000 71 0.0288
+ 0.000000 72 -0.0176
+ 0.000000 73 0.0002
+ 0.000000 74 -0.0362
+ 0.000000 75 0.0012
+ 0.000000 76 0.0366
+ 0.000000 77 0.0618
+ 0.000000 78 0.0363
+ 0.000000 79 -0.0291
+ 0.000000 80 0.0062
+ 0.000000 81 0.0065
+ 0.000000 82 0.0436
+ 0.000000 83 -0.0052
+ 0.000000 84 -0.0335
+ 0.000000 85 0.0507
+ 0.000000 86 -0.0176
+ 0.000000 87 -0.0421
+ 0.000000 88 -0.0190
+ 0.000000 89 -0.0439
+ 0.000000 90 -0.0161
+ 0.000000 91 -0.0130
+ 0.000000 92 0.0097
+ 0.000000 93 -0.0292
+ 0.000000 94 0.0403
+ 0.000000 95 0.0037
+ 0.000000 96 0.0280
+ 0.000000 97 0.0328
+ 0.000000 98 0.0060
+ 0.000000 99 0.0391
+ 0.000000 100 0.0353
+ 0.000000 101 -0.0400
+ 0.000000 102 0.0064
+ 0.000000 103 -0.0312
+ 0.000000 104 -0.0096
+ 0.000000 105 0.0576
+ 0.000000 106 -0.0213
+ 0.000000 107 0.0062
+ 0.000000 108 -0.0314
+ 0.000000 109 -0.0415
+ 0.000000 110 -0.0242
+ 0.000000 111 0.0201
+ 0.000000 112 -0.0282
+ 0.000000 113 -0.0207
+ 0.000000 114 0.0460
+ 0.000000 115 -0.0120
+ 0.000000 116 -0.0141
+ 0.000000 117 -0.0271
+ 0.000000 118 -0.0292
+ 0.000000 119 0.0454
+ 0.000000 120 0.0001
+ 0.000000 121 0.0197
+ 0.000000 122 -0.0060
+ 0.000000 123 -0.0321
+ 0.000000 124 0.0626
+ 0.000000 125 -0.0135
+ 0.000000 126 0.0164
+ 0.000000 127 -0.0240
+ 0.000000 128 0.0045
+ 0.000000 129 -0.0391
+ 0.000000 130 0.0116
+ 0.000000 131 -0.0139
+ 0.000000 132 0.0054
+ 0.000000 133 -0.0348
+ 0.000000 134 -0.0281
+ 0.000000 135 -0.0199
+ 0.000000 136 -0.0443
+ 0.000000 137 -0.0068
+ 0.000000 138 -0.0165
+ 0.000000 139 0.0111
+ 0.000000 140 -0.0048
+ 0.000000 141 0.0374
+ 0.000000 142 -0.0216
+ 0.000000 143 0.0240
+ 0.000000 144 0.0112
+ 0.000000 145 0.0245
+ 0.000000 146 0.0321
+ 0.000000 147 -0.0017
+ 0.000000 148 -0.0077
+ 0.000000 149 -0.0134
+ 0.000000 150 -0.0074
+ 0.000000 151 -0.0199
+ 0.000000 152 0.0592
+ 0.000000 153 -0.0233
+ 0.000000 154 -0.0017
+ 0.000000 155 -0.0161
+ 0.000000 156 0.0194
+ 0.000000 157 -0.0028
+ 0.000000 158 0.0438
+ 0.000000 159 0.0039
+ 0.000000 160 -0.0017
+ 0.000000 161 0.0189
+ 0.000000 162 0.0178
+ 0.000000 163 -0.0033
+ 0.000000 164 0.0215
+ 0.000000 165 0.0011
+ 0.000000 166 -0.0257
+ 0.000000 167 0.0101
+ 0.000000 168 -0.0109
+ 0.000000 169 0.0328
+ 0.000000 170 0.0256
+ 0.000000 171 0.0062
+ 0.000000 172 -0.0062
+ 0.000000 173 -0.0137
+ 0.000000 174 -0.0162
+ 0.000000 175 0.0071
+ 0.000000 176 0.0204
+ 0.000000 177 -0.0114
+ 0.000000 178 -0.0090
+ 0.000000 179 -0.0025
+ 0.000000 180 -0.0231
+ 0.000000 181 0.0044
+ 0.000000 182 -0.0187
+ 0.000000 183 -0.0119
+ 0.000000 184 0.0134
+ 0.000000 185 -0.0111
+ 0.000000 186 0.0253
+ 0.000000 187 0.0153
+ 0.000000 188 -0.0110
+ 0.000000 189 0.0067
+ 0.000000 190 -0.0028
+ 0.000000 191 -0.0329
+ 0.000000 192 15.4541
+ 0.000000 193 0.4015
+ 0.000000 194 0.1687
+ 0.000000 195 0.4015
+ 0.000000 196 14.7038
+ 0.000000 197 0.3340
+ 0.000000 198 0.1687
+ 0.000000 199 0.3340
+ 0.000000 200 15.4941
diff --git a/regtest/crystallization/rt-q6/deriv3.reference b/regtest/crystallization/rt-q6/deriv3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2692feba41081ea512941549a0bebe17769351ab
--- /dev/null
+++ b/regtest/crystallization/rt-q6/deriv3.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter w6.mean
+ 0.000000 0 0.0017
+ 0.000000 1 0.0017
+ 0.000000 2 0.0049
+ 0.000000 3 -0.0079
+ 0.000000 4 0.0010
+ 0.000000 5 -0.0191
+ 0.000000 6 0.0042
+ 0.000000 7 0.0026
+ 0.000000 8 -0.0191
+ 0.000000 9 -0.0045
+ 0.000000 10 0.0010
+ 0.000000 11 0.0068
+ 0.000000 12 -0.0001
+ 0.000000 13 0.0001
+ 0.000000 14 0.0001
+ 0.000000 15 -0.0004
+ 0.000000 16 -0.0072
+ 0.000000 17 -0.0002
+ 0.000000 18 -0.0069
+ 0.000000 19 -0.0003
+ 0.000000 20 -0.0000
+ 0.000000 21 -0.0015
+ 0.000000 22 -0.0003
+ 0.000000 23 -0.0023
+ 0.000000 24 0.0072
+ 0.000000 25 -0.0040
+ 0.000000 26 -0.0057
+ 0.000000 27 0.0023
+ 0.000000 28 -0.0078
+ 0.000000 29 0.0012
+ 0.000000 30 -0.0029
+ 0.000000 31 0.0131
+ 0.000000 32 0.0032
+ 0.000000 33 0.0033
+ 0.000000 34 -0.0012
+ 0.000000 35 0.0079
+ 0.000000 36 0.0002
+ 0.000000 37 -0.0002
+ 0.000000 38 -0.0054
+ 0.000000 39 0.0017
+ 0.000000 40 0.0049
+ 0.000000 41 0.0065
+ 0.000000 42 -0.0022
+ 0.000000 43 0.0053
+ 0.000000 44 0.0015
+ 0.000000 45 0.0113
+ 0.000000 46 0.0021
+ 0.000000 47 0.0040
+ 0.000000 48 -0.0040
+ 0.000000 49 -0.0010
+ 0.000000 50 -0.0038
+ 0.000000 51 -0.0027
+ 0.000000 52 0.0047
+ 0.000000 53 -0.0066
+ 0.000000 54 0.0000
+ 0.000000 55 0.0066
+ 0.000000 56 0.0076
+ 0.000000 57 -0.0008
+ 0.000000 58 -0.0033
+ 0.000000 59 -0.0064
+ 0.000000 60 -0.0007
+ 0.000000 61 -0.0101
+ 0.000000 62 -0.0022
+ 0.000000 63 -0.0087
+ 0.000000 64 0.0100
+ 0.000000 65 0.0074
+ 0.000000 66 -0.0004
+ 0.000000 67 0.0031
+ 0.000000 68 -0.0076
+ 0.000000 69 0.0045
+ 0.000000 70 -0.0045
+ 0.000000 71 -0.0019
+ 0.000000 72 0.0048
+ 0.000000 73 0.0098
+ 0.000000 74 0.0093
+ 0.000000 75 -0.0042
+ 0.000000 76 -0.0076
+ 0.000000 77 -0.0009
+ 0.000000 78 0.0060
+ 0.000000 79 -0.0106
+ 0.000000 80 -0.0006
+ 0.000000 81 -0.0031
+ 0.000000 82 -0.0031
+ 0.000000 83 0.0004
+ 0.000000 84 0.0034
+ 0.000000 85 0.0012
+ 0.000000 86 -0.0012
+ 0.000000 87 -0.0002
+ 0.000000 88 -0.0075
+ 0.000000 89 0.0214
+ 0.000000 90 0.0007
+ 0.000000 91 0.0037
+ 0.000000 92 0.0057
+ 0.000000 93 0.0081
+ 0.000000 94 0.0026
+ 0.000000 95 -0.0120
+ 0.000000 96 0.0061
+ 0.000000 97 0.0051
+ 0.000000 98 -0.0013
+ 0.000000 99 0.0005
+ 0.000000 100 0.0022
+ 0.000000 101 -0.0038
+ 0.000000 102 -0.0045
+ 0.000000 103 -0.0058
+ 0.000000 104 -0.0015
+ 0.000000 105 0.0149
+ 0.000000 106 -0.0006
+ 0.000000 107 0.0064
+ 0.000000 108 0.0011
+ 0.000000 109 0.0127
+ 0.000000 110 -0.0015
+ 0.000000 111 0.0012
+ 0.000000 112 0.0023
+ 0.000000 113 -0.0029
+ 0.000000 114 0.0085
+ 0.000000 115 -0.0047
+ 0.000000 116 -0.0120
+ 0.000000 117 0.0090
+ 0.000000 118 0.0005
+ 0.000000 119 0.0119
+ 0.000000 120 -0.0053
+ 0.000000 121 -0.0054
+ 0.000000 122 0.0036
+ 0.000000 123 0.0026
+ 0.000000 124 -0.0051
+ 0.000000 125 -0.0119
+ 0.000000 126 -0.0028
+ 0.000000 127 -0.0041
+ 0.000000 128 0.0008
+ 0.000000 129 0.0006
+ 0.000000 130 -0.0136
+ 0.000000 131 -0.0040
+ 0.000000 132 -0.0037
+ 0.000000 133 0.0007
+ 0.000000 134 -0.0078
+ 0.000000 135 0.0070
+ 0.000000 136 -0.0022
+ 0.000000 137 0.0096
+ 0.000000 138 0.0094
+ 0.000000 139 -0.0005
+ 0.000000 140 -0.0005
+ 0.000000 141 -0.0022
+ 0.000000 142 0.0025
+ 0.000000 143 0.0113
+ 0.000000 144 0.0033
+ 0.000000 145 0.0013
+ 0.000000 146 0.0012
+ 0.000000 147 -0.0076
+ 0.000000 148 0.0015
+ 0.000000 149 -0.0030
+ 0.000000 150 -0.0055
+ 0.000000 151 0.0080
+ 0.000000 152 0.0098
+ 0.000000 153 -0.0048
+ 0.000000 154 0.0001
+ 0.000000 155 -0.0062
+ 0.000000 156 0.0065
+ 0.000000 157 -0.0024
+ 0.000000 158 -0.0151
+ 0.000000 159 -0.0066
+ 0.000000 160 -0.0061
+ 0.000000 161 -0.0043
+ 0.000000 162 -0.0081
+ 0.000000 163 -0.0085
+ 0.000000 164 0.0119
+ 0.000000 165 0.0063
+ 0.000000 166 -0.0047
+ 0.000000 167 0.0134
+ 0.000000 168 0.0060
+ 0.000000 169 0.0087
+ 0.000000 170 0.0066
+ 0.000000 171 -0.0009
+ 0.000000 172 0.0114
+ 0.000000 173 0.0004
+ 0.000000 174 -0.0004
+ 0.000000 175 -0.0097
+ 0.000000 176 0.0144
+ 0.000000 177 -0.0117
+ 0.000000 178 0.0026
+ 0.000000 179 0.0020
+ 0.000000 180 -0.0007
+ 0.000000 181 0.0015
+ 0.000000 182 -0.0189
+ 0.000000 183 -0.0024
+ 0.000000 184 -0.0105
+ 0.000000 185 0.0025
+ 0.000000 186 -0.0088
+ 0.000000 187 -0.0002
+ 0.000000 188 0.0007
+ 0.000000 189 -0.0152
+ 0.000000 190 0.0183
+ 0.000000 191 -0.0046
+ 0.000000 192 0.0519
+ 0.000000 193 -0.0782
+ 0.000000 194 -0.0255
+ 0.000000 195 -0.0782
+ 0.000000 196 -0.1128
+ 0.000000 197 0.0867
+ 0.000000 198 -0.0255
+ 0.000000 199 0.0867
+ 0.000000 200 -0.0399
diff --git a/regtest/crystallization/rt-q6/deriv4.reference b/regtest/crystallization/rt-q6/deriv4.reference
new file mode 100644
index 0000000000000000000000000000000000000000..80babbe054de23b000b132bc080cf2d23e041880
--- /dev/null
+++ b/regtest/crystallization/rt-q6/deriv4.reference
@@ -0,0 +1,202 @@
+#! FIELDS time parameter q4.mean
+ 0.000000 0 0.0019
+ 0.000000 1 -0.0025
+ 0.000000 2 -0.0023
+ 0.000000 3 0.0007
+ 0.000000 4 0.0026
+ 0.000000 5 0.0016
+ 0.000000 6 -0.0005
+ 0.000000 7 -0.0020
+ 0.000000 8 0.0010
+ 0.000000 9 0.0047
+ 0.000000 10 0.0019
+ 0.000000 11 0.0002
+ 0.000000 12 0.0009
+ 0.000000 13 0.0002
+ 0.000000 14 -0.0009
+ 0.000000 15 -0.0009
+ 0.000000 16 -0.0022
+ 0.000000 17 0.0005
+ 0.000000 18 -0.0009
+ 0.000000 19 0.0014
+ 0.000000 20 -0.0026
+ 0.000000 21 0.0003
+ 0.000000 22 0.0002
+ 0.000000 23 0.0001
+ 0.000000 24 -0.0026
+ 0.000000 25 -0.0005
+ 0.000000 26 0.0016
+ 0.000000 27 -0.0007
+ 0.000000 28 0.0001
+ 0.000000 29 -0.0004
+ 0.000000 30 0.0004
+ 0.000000 31 0.0001
+ 0.000000 32 -0.0029
+ 0.000000 33 0.0007
+ 0.000000 34 -0.0014
+ 0.000000 35 0.0006
+ 0.000000 36 0.0029
+ 0.000000 37 -0.0010
+ 0.000000 38 -0.0015
+ 0.000000 39 -0.0003
+ 0.000000 40 0.0023
+ 0.000000 41 0.0012
+ 0.000000 42 0.0000
+ 0.000000 43 0.0003
+ 0.000000 44 -0.0003
+ 0.000000 45 0.0012
+ 0.000000 46 0.0005
+ 0.000000 47 0.0016
+ 0.000000 48 -0.0002
+ 0.000000 49 0.0020
+ 0.000000 50 0.0010
+ 0.000000 51 -0.0018
+ 0.000000 52 -0.0004
+ 0.000000 53 0.0011
+ 0.000000 54 -0.0028
+ 0.000000 55 0.0024
+ 0.000000 56 0.0022
+ 0.000000 57 0.0006
+ 0.000000 58 0.0006
+ 0.000000 59 -0.0019
+ 0.000000 60 0.0033
+ 0.000000 61 -0.0023
+ 0.000000 62 -0.0018
+ 0.000000 63 0.0036
+ 0.000000 64 -0.0012
+ 0.000000 65 0.0005
+ 0.000000 66 -0.0031
+ 0.000000 67 -0.0018
+ 0.000000 68 -0.0007
+ 0.000000 69 -0.0014
+ 0.000000 70 -0.0007
+ 0.000000 71 0.0000
+ 0.000000 72 0.0007
+ 0.000000 73 -0.0003
+ 0.000000 74 0.0007
+ 0.000000 75 0.0029
+ 0.000000 76 0.0044
+ 0.000000 77 -0.0035
+ 0.000000 78 -0.0030
+ 0.000000 79 0.0040
+ 0.000000 80 -0.0001
+ 0.000000 81 -0.0037
+ 0.000000 82 -0.0005
+ 0.000000 83 0.0010
+ 0.000000 84 0.0017
+ 0.000000 85 -0.0008
+ 0.000000 86 0.0016
+ 0.000000 87 0.0023
+ 0.000000 88 0.0012
+ 0.000000 89 0.0048
+ 0.000000 90 -0.0021
+ 0.000000 91 0.0005
+ 0.000000 92 -0.0011
+ 0.000000 93 -0.0017
+ 0.000000 94 -0.0020
+ 0.000000 95 -0.0001
+ 0.000000 96 0.0026
+ 0.000000 97 -0.0016
+ 0.000000 98 -0.0003
+ 0.000000 99 -0.0027
+ 0.000000 100 -0.0015
+ 0.000000 101 0.0047
+ 0.000000 102 0.0028
+ 0.000000 103 0.0039
+ 0.000000 104 0.0004
+ 0.000000 105 -0.0030
+ 0.000000 106 0.0014
+ 0.000000 107 0.0001
+ 0.000000 108 0.0028
+ 0.000000 109 0.0031
+ 0.000000 110 -0.0004
+ 0.000000 111 -0.0002
+ 0.000000 112 0.0024
+ 0.000000 113 0.0005
+ 0.000000 114 -0.0003
+ 0.000000 115 0.0005
+ 0.000000 116 0.0032
+ 0.000000 117 -0.0031
+ 0.000000 118 0.0006
+ 0.000000 119 -0.0039
+ 0.000000 120 -0.0045
+ 0.000000 121 0.0007
+ 0.000000 122 0.0013
+ 0.000000 123 -0.0003
+ 0.000000 124 -0.0036
+ 0.000000 125 0.0021
+ 0.000000 126 0.0043
+ 0.000000 127 -0.0007
+ 0.000000 128 -0.0023
+ 0.000000 129 0.0044
+ 0.000000 130 0.0018
+ 0.000000 131 0.0012
+ 0.000000 132 -0.0005
+ 0.000000 133 -0.0017
+ 0.000000 134 -0.0003
+ 0.000000 135 -0.0025
+ 0.000000 136 0.0026
+ 0.000000 137 0.0005
+ 0.000000 138 -0.0021
+ 0.000000 139 -0.0000
+ 0.000000 140 0.0016
+ 0.000000 141 -0.0032
+ 0.000000 142 -0.0006
+ 0.000000 143 -0.0024
+ 0.000000 144 0.0021
+ 0.000000 145 -0.0033
+ 0.000000 146 0.0005
+ 0.000000 147 0.0008
+ 0.000000 148 -0.0003
+ 0.000000 149 -0.0002
+ 0.000000 150 0.0018
+ 0.000000 151 -0.0005
+ 0.000000 152 -0.0012
+ 0.000000 153 -0.0005
+ 0.000000 154 -0.0004
+ 0.000000 155 0.0007
+ 0.000000 156 -0.0012
+ 0.000000 157 -0.0007
+ 0.000000 158 -0.0054
+ 0.000000 159 -0.0003
+ 0.000000 160 0.0004
+ 0.000000 161 0.0002
+ 0.000000 162 0.0009
+ 0.000000 163 -0.0023
+ 0.000000 164 -0.0023
+ 0.000000 165 -0.0008
+ 0.000000 166 0.0012
+ 0.000000 167 -0.0020
+ 0.000000 168 0.0003
+ 0.000000 169 0.0014
+ 0.000000 170 0.0002
+ 0.000000 171 -0.0010
+ 0.000000 172 -0.0017
+ 0.000000 173 -0.0004
+ 0.000000 174 -0.0005
+ 0.000000 175 -0.0011
+ 0.000000 176 -0.0000
+ 0.000000 177 0.0002
+ 0.000000 178 -0.0005
+ 0.000000 179 -0.0023
+ 0.000000 180 0.0014
+ 0.000000 181 -0.0042
+ 0.000000 182 0.0017
+ 0.000000 183 -0.0024
+ 0.000000 184 -0.0000
+ 0.000000 185 0.0009
+ 0.000000 186 0.0005
+ 0.000000 187 -0.0017
+ 0.000000 188 0.0010
+ 0.000000 189 0.0013
+ 0.000000 190 0.0014
+ 0.000000 191 0.0011
+ 0.000000 192 -0.2881
+ 0.000000 193 -0.0055
+ 0.000000 194 -0.0166
+ 0.000000 195 -0.0055
+ 0.000000 196 -0.2648
+ 0.000000 197 -0.0367
+ 0.000000 198 -0.0166
+ 0.000000 199 -0.0367
+ 0.000000 200 -0.2513
diff --git a/regtest/crystallization/rt-q6/plumed.dat b/regtest/crystallization/rt-q6/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..f027c26db923a0735219637fdca0a0ba145946a2
--- /dev/null
+++ b/regtest/crystallization/rt-q6/plumed.dat
@@ -0,0 +1,19 @@
+COORDINATIONNUMBER SPECIES=1-64 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LABEL=c
+# COORDINATIONNUMBER SPECIES=1-64 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN NUMERICAL_DERIVATIVES LABEL=cn
+PRINT ARG=c.* FILE=colv2
+DUMPDERIVATIVES ARG=c.* FILE=deriv2 FMT=%8.4f
+
+Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q6
+# Q6 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q6n
+PRINT ARG=q6.* FILE=colv
+DUMPDERIVATIVES ARG=q6.* FILE=deriv FMT=%8.4f
+
+Q4 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN LABEL=q4
+# Q4 SPECIES=1-64 D_0=3.0 R_0=1.5 MEAN NUMERICAL_DERIVATIVES LABEL=q4n
+PRINT ARG=q4.* FILE=colv4
+DUMPDERIVATIVES ARG=q4.* FILE=deriv4 FMT=%8.4f
+
+LOCAL_Q6 ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LABEL=w6
+# LOCAL_Q6 ARG=q6 SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN NUMERICAL_DERIVATIVES LABEL=w6n
+PRINT ARG=w6.* FILE=colv3
+DUMPDERIVATIVES ARG=w6.* FILE=deriv3 FMT=%8.4f
diff --git a/src/.gitignore b/src/.gitignore
index 61e6c24c3cd609be0966eb5836cee7fd3891d369..9dafd67918cb1fc8ceff920aee6a5142289edf64 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -9,6 +9,7 @@
!/colvar
!/config
!/core
+!/crystallization
!/function
!/generic
!/header.sh
diff --git a/src/crystallization/.gitignore b/src/crystallization/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6
--- /dev/null
+++ b/src/crystallization/.gitignore
@@ -0,0 +1,9 @@
+/*
+# in this directory, only accept source, Makefile and README
+!/.gitignore
+!/*.c
+!/*.cpp
+!/*.h
+!/Makefile
+!/README
+!/module.type
diff --git a/src/crystallization/LocalSteinhardt.h b/src/crystallization/LocalSteinhardt.h
new file mode 100644
index 0000000000000000000000000000000000000000..e82b544b82df8ef98d12eb796041a9b6e8eab165
--- /dev/null
+++ b/src/crystallization/LocalSteinhardt.h
@@ -0,0 +1,44 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_crystallization_LocalSteinhardt_h
+#define __PLUMED_crystallization_LocalSteinhardt_h
+#include "OrientationSphere.h"
+
+namespace PLMD {
+namespace crystallization {
+
+template<class T>
+class LocalSteinhardt : public OrientationSphere {
+public:
+ static void registerKeywords( Keywords& keys ){
+ OrientationSphere::registerKeywords(keys);
+ }
+ LocalSteinhardt(const ActionOptions& ao): Action(ao), OrientationSphere(ao)
+ {
+ T* mc=dynamic_cast<T*>( getBaseMultiColvar(0) );
+ if(!mc) error("input action is not calculating the correct vectors");
+ }
+};
+
+}
+}
+#endif
diff --git a/src/crystallization/Makefile b/src/crystallization/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..f68246671ed0ea23ad4d282dde1568ae2024d9e4
--- /dev/null
+++ b/src/crystallization/Makefile
@@ -0,0 +1,4 @@
+USE=core tools vesselbase multicolvar
+
+# generic makefile
+include ../maketools/make.module
diff --git a/src/crystallization/MoleculeOrientation.cpp b/src/crystallization/MoleculeOrientation.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..26e0d985bb341e7b7efe83e735cc207955cc8d47
--- /dev/null
+++ b/src/crystallization/MoleculeOrientation.cpp
@@ -0,0 +1,115 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "core/ActionRegister.h"
+#include "VectorMultiColvar.h"
+
+namespace PLMD {
+namespace crystallization {
+
+//+PLUMEDOC MCOLVAR MOLECULES
+/*
+Calculate the vectors connecting a pair of atoms in order to represent the orientation of a molecule.
+
+At its simplest this command can be used to calculate the average length of an internal vector in a
+collection of different molecules. When used in conjunction with MutiColvarFunctions in can be used
+to do a variety of more complex tasks.
+
+\par Examples
+
+The following input tells plumed to calculate the distances between two of the atoms in a molecule.
+This is done for the same set of atoms four different molecules and the average separation is then
+calculated.
+
+\verbatim
+MOLECULES MOL1=1,2 MOL2=3,4 MOL3=5,6 MOL4=7,8 MEAN LABEL=mm
+PRINT ARG=mm.mean FILE=colvar
+\endverbatim
+
+
+*/
+//+ENDPLUMEDOC
+
+
+class MoleculeOrientation : public VectorMultiColvar {
+private:
+public:
+ static void registerKeywords( Keywords& keys );
+ MoleculeOrientation( const ActionOptions& ao );
+ void calculateVector();
+ Vector getCentralAtom();
+};
+
+PLUMED_REGISTER_ACTION(MoleculeOrientation,"MOLECULES")
+
+void MoleculeOrientation::registerKeywords( Keywords& keys ){
+ VectorMultiColvar::registerKeywords( keys ); keys.use("MEAN");
+ keys.add("numbered","MOL","The numerical indices of the atoms in the molecule. The orientation of the molecule is equal to "
+ "the vector connecting the first two atoms specified. If a third atom is specified its position "
+ "is used to specify where the molecule is. If a third atom is not present the molecule is assumed "
+ "to be at the center of the vector connecting the first two atoms.");
+ keys.reset_style("MOL","atoms");
+}
+
+MoleculeOrientation::MoleculeOrientation( const ActionOptions& ao ):
+Action(ao),
+VectorMultiColvar(ao)
+{
+ int natoms=-1;
+ readAtomsLikeKeyword("MOL",natoms);
+ if( natoms!=2 && natoms!=3 ) error("number of atoms in molecule specification is wrong. Should be two or three.");
+ setVectorDimensionality( 3, false, natoms );
+}
+
+void MoleculeOrientation::calculateVector(){
+ Vector distance; distance=getSeparation( getPosition(0), getPosition(1) );
+
+ addAtomsDerivative( 0, 0, Vector(-1.0,0,0) );
+ addAtomsDerivative( 0, 1, Vector(+1.0,0,0) );
+ addBoxDerivatives( 0, Tensor(distance,Vector(-1.0,0,0)) );
+ addComponent( 0, distance[0] );
+
+ addAtomsDerivative( 1, 0, Vector(0,-1.0,0) );
+ addAtomsDerivative( 1, 1, Vector(0,+1.0,0) );
+ addBoxDerivatives( 1, Tensor(distance,Vector(0,-1.0,0)) );
+ addComponent( 1, distance[1] );
+
+ addAtomsDerivative( 2, 0, Vector(0,0,-1.0) );
+ addAtomsDerivative( 2, 1, Vector(0,0,+1.0) );
+ addBoxDerivatives( 2, Tensor(distance,Vector(0,0,-1.0)) );
+ addComponent( 2, distance[2] );
+}
+
+Vector MoleculeOrientation::getCentralAtom(){
+ if( getNAtoms()==2 ){
+ Vector com; com.zero();
+ com+=0.5*getPosition(0);
+ com+=0.5*getPosition(1);
+ addCentralAtomDerivatives( 0, 0.5*Tensor::identity() );
+ addCentralAtomDerivatives( 1, 0.5*Tensor::identity() );
+ return com;
+ }
+ addCentralAtomDerivatives( 2, Tensor::identity() );
+ return getPosition(2);
+}
+
+}
+}
diff --git a/src/crystallization/OrientationSphere.cpp b/src/crystallization/OrientationSphere.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..1a2d4043283737d59c6e199eba2850b3e408f7b5
--- /dev/null
+++ b/src/crystallization/OrientationSphere.cpp
@@ -0,0 +1,138 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "VectorMultiColvar.h"
+#include "OrientationSphere.h"
+
+using namespace std;
+
+namespace PLMD{
+namespace crystallization {
+
+void OrientationSphere::registerKeywords( Keywords& keys ){
+ multicolvar::MultiColvarFunction::registerKeywords( keys );
+ keys.add("compulsory","NN","6","The n parameter of the switching function ");
+ keys.add("compulsory","MM","12","The m parameter of the switching function ");
+ keys.add("compulsory","D_0","0.0","The d_0 parameter of the switching function");
+ keys.add("compulsory","R_0","The r_0 parameter of the switching function");
+ keys.add("optional","SWITCH","This keyword is used if you want to employ an alternative to the continuous swiching function defined above. "
+ "The following provides information on the \\ref switchingfunction that are available. "
+ "When this keyword is present you no longer need the NN, MM, D_0 and R_0 keywords.");
+ // Use actionWithDistributionKeywords
+ keys.use("MEAN"); keys.use("MORE_THAN"); keys.use("LESS_THAN");
+ keys.use("MIN"); keys.use("BETWEEN"); keys.use("HISTOGRAM"); keys.use("MOMENTS");
+}
+
+OrientationSphere::OrientationSphere(const ActionOptions&ao):
+Action(ao),
+MultiColvarFunction(ao)
+{
+ // Resize everything that stores a vector now that we know the
+ // number of components
+ unsigned ncomponents=getBaseMultiColvar(0)->getNumberOfQuantities() - 5;
+ catom_orient.resize( ncomponents );
+ catom_der.resize( ncomponents );
+ this_orient.resize( ncomponents );
+
+ // Weight of this does not have derivatives
+ weightHasDerivatives=false;
+ // Read in the switching function
+ std::string sw, errors; parse("SWITCH",sw);
+ if(sw.length()>0){
+ switchingFunction.set(sw,errors);
+ } else {
+ double r_0=-1.0, d_0; int nn, mm;
+ parse("NN",nn); parse("MM",mm);
+ parse("R_0",r_0); parse("D_0",d_0);
+ if( r_0<0.0 ) error("you must set a value for R_0");
+ switchingFunction.set(nn,mm,r_0,d_0);
+ }
+ log.printf(" degree of overlap in orientation between central molecule and those within %s\n",( switchingFunction.description() ).c_str() );
+
+ // Finish the setup of the object
+ buildSymmetryFunctionLists( true );
+
+ // And check everything has been read in correctly
+ checkRead();
+}
+
+void OrientationSphere::calculateWeight(){
+ weightHasDerivatives=true; // The weight has no derivatives really
+ setElementValue(1,1.0);
+}
+
+double OrientationSphere::compute(){
+ // Make sure derivatives for central atom are only calculated once
+ VectorMultiColvar* vv = dynamic_cast<VectorMultiColvar*>( getBaseMultiColvar(0) );
+ vv->firstcall=true;
+
+ weightHasDerivatives=true; // The weight has no derivatives really
+ double sw, value=0, denom=0, dot, f_dot, dot_df, dfunc; Vector distance;
+
+ getValueForBaseTask(0, catom_orient );
+ for(unsigned i=1;i<getNAtoms();++i){
+ distance=getSeparation( getPositionOfCentralAtom(0), getPositionOfCentralAtom(i) );
+ sw = switchingFunction.calculate( distance.modulo(), dfunc );
+ if( sw>=getTolerance() ){
+ getValueForBaseTask( i, this_orient );
+ // Calculate the dot product wrt to this position
+ dot=0; for(unsigned k=0;k<catom_orient.size();++k) dot+=catom_orient[k]*this_orient[k];
+ f_dot = transformDotProduct( dot, dot_df );
+ // N.B. We are assuming here that the imaginary part of the dot product is zero
+ for(unsigned k=0;k<catom_orient.size();++k){
+ this_orient[k]*=sw*dot_df; catom_der[k]=sw*dot_df*catom_orient[k];
+ }
+
+ // Set the derivatives wrt of the numerator
+ addOrientationDerivatives( 0, this_orient );
+ addOrientationDerivatives( i, catom_der );
+ addCentralAtomsDerivatives( 0, 0, f_dot*(-dfunc)*distance );
+ addCentralAtomsDerivatives( i, 0, f_dot*(dfunc)*distance );
+ addBoxDerivatives( f_dot*(-dfunc)*Tensor(distance,distance) );
+ value += sw*f_dot;
+ // Set the derivatives wrt to the numerator
+ addCentralAtomsDerivatives( 0, 1, (-dfunc)*distance );
+ addCentralAtomsDerivatives( i, 1, (dfunc)*distance );
+ addBoxDerivativesOfWeight( (-dfunc)*Tensor(distance,distance) );
+ denom += sw;
+ } else {
+ removeAtomRequest( i, sw );
+ }
+ }
+
+ // Now divide everything
+ unsigned nder = getNumberOfDerivatives();
+ for(unsigned i=0;i<nder;++i){
+ setElementDerivative( i, getElementDerivative(i)/denom - (value*getElementDerivative(nder+i))/(denom*denom) );
+ setElementDerivative( nder + i, 0.0 );
+ }
+ weightHasDerivatives=false; // Weight has no derivatives we just use the holder for weight to store some stuff
+ return value / denom;
+}
+
+Vector OrientationSphere::getCentralAtom(){
+ addDerivativeOfCentralAtomPos( 0, Tensor::identity() );
+ return getPositionOfCentralAtom(0);
+}
+
+}
+}
+
diff --git a/src/crystallization/OrientationSphere.h b/src/crystallization/OrientationSphere.h
new file mode 100644
index 0000000000000000000000000000000000000000..fc0ade9b8ca666fda64fe4d59947b0e630b9ff29
--- /dev/null
+++ b/src/crystallization/OrientationSphere.h
@@ -0,0 +1,56 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_crystallization_OrientationSphere_h
+#define __PLUMED_crystallization_OrientationSphere_h
+
+#include "multicolvar/MultiColvarFunction.h"
+#include "tools/SwitchingFunction.h"
+
+#include <string>
+#include <cmath>
+
+namespace PLMD {
+namespace crystallization {
+
+class OrientationSphere : public multicolvar::MultiColvarFunction {
+private:
+ std::vector<double> catom_orient, catom_der, this_orient;
+ std::vector<double> catom_iorient, catom_ider, this_iorient;
+ SwitchingFunction switchingFunction;
+public:
+ static void registerKeywords( Keywords& keys );
+ OrientationSphere(const ActionOptions&);
+ double compute();
+ void calculateWeight();
+ virtual double transformDotProduct( const double& dot, double& df );
+ Vector getCentralAtom();
+ bool isPeriodic(){ return false; }
+};
+
+inline
+double OrientationSphere::transformDotProduct( const double& dot, double& df ){
+ df=1.0; return dot;
+}
+
+}
+}
+#endif
diff --git a/src/crystallization/Q4.cpp b/src/crystallization/Q4.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..17ec0189d011447d9caa930d9be5270b627c39db
--- /dev/null
+++ b/src/crystallization/Q4.cpp
@@ -0,0 +1,82 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "Steinhardt.h"
+#include "LocalSteinhardt.h"
+#include "core/ActionRegister.h"
+
+//+PLUMEDOC MCOLVAR Q4
+/*
+Calculate 4th order Steinhardt parameters.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVARF LOCAL_Q4
+/*
+Calculate 4th order Steinhardt parameters.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace crystallization {
+
+class Q4 : public Steinhardt {
+public:
+ static void registerKeywords( Keywords& keys );
+ Q4( const ActionOptions& ao );
+};
+
+PLUMED_REGISTER_ACTION(Q4,"Q4")
+typedef LocalSteinhardt<Q4> LOCAL_Q4;
+PLUMED_REGISTER_ACTION(LOCAL_Q4,"LOCAL_Q4")
+
+void Q4::registerKeywords( Keywords& keys ){
+ Steinhardt::registerKeywords( keys );
+}
+
+Q4::Q4(const ActionOptions& ao ):
+Action(ao),
+Steinhardt(ao)
+{
+ setAngularMomentum(4);
+
+ normaliz.resize( 5 );
+ normaliz[0] = sqrt( ( 9.0*24.0 ) / (4.0*pi*24.0) );
+ normaliz[1] = -sqrt( ( 9.0*6.0 ) / (4.0*pi*120.0) );
+ normaliz[2] = sqrt( ( 9.0*2.0) / (4.0*pi*720.0) );
+ normaliz[3] = -sqrt( ( 9.0*1) / (4.0*pi*5040.0) );
+ normaliz[4] = sqrt( (9.0*1) / (4.0*pi*40320.0) );
+
+ coeff_poly.resize( 5 );
+ coeff_poly[0]=0.375; coeff_poly[1]=0.0;
+ coeff_poly[2]=-3.75; coeff_poly[3]=0.0;
+ coeff_poly[4]=4.375;
+}
+
+}
+}
+
diff --git a/src/crystallization/Q6.cpp b/src/crystallization/Q6.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..1ac7d55cd79ef7cb514e272cc62066f6584dfba8
--- /dev/null
+++ b/src/crystallization/Q6.cpp
@@ -0,0 +1,85 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "Steinhardt.h"
+#include "LocalSteinhardt.h"
+#include "core/ActionRegister.h"
+
+//+PLUMEDOC MCOLVAR Q6
+/*
+Calculate 6th order Steinhardt parameters.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVARF LOCAL_Q6
+/*
+Calculate 4th order Steinhardt parameters.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace crystallization {
+
+class Q6 : public Steinhardt {
+public:
+ static void registerKeywords( Keywords& keys );
+ Q6( const ActionOptions& ao );
+};
+
+PLUMED_REGISTER_ACTION(Q6,"Q6")
+typedef LocalSteinhardt<Q6> LOCAL_Q6;
+PLUMED_REGISTER_ACTION(LOCAL_Q6,"LOCAL_Q6")
+
+void Q6::registerKeywords( Keywords& keys ){
+ Steinhardt::registerKeywords( keys );
+}
+
+Q6::Q6(const ActionOptions& ao ):
+Action(ao),
+Steinhardt(ao)
+{
+ setAngularMomentum(6);
+
+ normaliz.resize( 7 );
+ normaliz[0] = sqrt( ( 13.0*720.0 ) / (4.0*pi*720.0) );
+ normaliz[1] = -sqrt( ( 13.0*120.0 ) / (4.0*pi*5040) );
+ normaliz[2] = sqrt( ( 13.0*24) / (4.0*pi*40320) );
+ normaliz[3] = -sqrt( ( 13.0*6) / (4.0*pi*362880) );
+ normaliz[4] = sqrt( (13.0*2) / (4.0*pi*3628800) );
+ normaliz[5] = -sqrt( (13.0*1) / (4.0*pi*39916800) );
+ normaliz[6] = sqrt( (13.0*1) / (4.0*pi*479001600) );
+
+ coeff_poly.resize( 7 );
+ coeff_poly[0]=-0.3125; coeff_poly[1]=0.0;
+ coeff_poly[2]=6.5625; coeff_poly[3]=0.0;
+ coeff_poly[4]=-19.6875; coeff_poly[5]=0.0;
+ coeff_poly[6]=14.4375;
+}
+
+}
+}
+
diff --git a/src/crystallization/Steinhardt.cpp b/src/crystallization/Steinhardt.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..68412fd04341740764b25549715f17b568fcc71b
--- /dev/null
+++ b/src/crystallization/Steinhardt.cpp
@@ -0,0 +1,186 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include <complex>
+#include "Steinhardt.h"
+
+namespace PLMD {
+namespace crystallization {
+
+void Steinhardt::registerKeywords( Keywords& keys ){
+ VectorMultiColvar::registerKeywords( keys );
+ keys.add("compulsory","NN","12","The n parameter of the switching function ");
+ keys.add("compulsory","MM","24","The m parameter of the switching function ");
+ keys.add("compulsory","D_0","0.0","The d_0 parameter of the switching function");
+ keys.add("compulsory","R_0","The r_0 parameter of the switching function");
+ keys.add("optional","SWITCH","This keyword is used if you want to employ an alternative to the continuous swiching function defined above. "
+ "The following provides information on the \\ref switchingfunction that are available. "
+ "When this keyword is present you no longer need the NN, MM, D_0 and R_0 keywords.");
+ keys.use("SPECIES"); keys.use("SPECIESA"); keys.use("SPECIESB");
+ keys.use("MEAN"); keys.use("LESS_THAN"); keys.use("MORE_THAN");
+ keys.use("BETWEEN"); keys.use("HISTOGRAM"); keys.use("MOMENTS"); keys.use("MIN");
+}
+
+Steinhardt::Steinhardt( const ActionOptions& ao ):
+Action(ao),
+VectorMultiColvar(ao)
+{
+ // Read in the switching function
+ std::string sw, errors; parse("SWITCH",sw);
+ if(sw.length()>0){
+ switchingFunction.set(sw,errors);
+ } else {
+ double r_0=-1.0, d_0; int nn, mm;
+ parse("NN",nn); parse("MM",mm);
+ parse("R_0",r_0); parse("D_0",d_0);
+ if( r_0<0.0 ) error("you must set a value for R_0");
+ switchingFunction.set(nn,mm,r_0,d_0);
+ }
+ log.printf(" Steinhardt parameter of central atom and those within %s\n",( switchingFunction.description() ).c_str() );
+}
+
+void Steinhardt::setAngularMomentum( const unsigned& ang ){
+ tmom=ang; setVectorDimensionality( 2*ang + 1, true, 2 );
+}
+
+void Steinhardt::calculateVector(){
+ double dfunc, dpoly_ass, md, tq6, itq6, real_z, imag_z;
+ Vector distance, dz, myrealvec, myimagvec, real_dz, imag_dz;
+ // The square root of -1
+ std::complex<double> ii( 0.0, 1.0 ), dp_x, dp_y, dp_z;
+
+ double sw, poly_ass, dlen, nbond=0.0; std::complex<double> powered;
+ for(unsigned i=1;i<getNAtoms();++i){
+ distance=getSeparation( getPosition(0), getPosition(i) );
+ dlen=distance.modulo(); sw = switchingFunction.calculate( dlen, dfunc );
+ if( sw>=getTolerance() ){
+ nbond += sw; // Accumulate total number of bonds
+ double dlen3 = dlen*dlen*dlen;
+
+ // Store derivatives of weight
+ MultiColvarBase::addAtomsDerivatives( 0, getAtomIndex(0), (-dfunc)*distance );
+ MultiColvarBase::addAtomsDerivatives( 0, getAtomIndex(i), (+dfunc)*distance );
+ MultiColvarBase::addBoxDerivatives( 0, (-dfunc)*Tensor( distance,distance ) );
+
+ // Do stuff for m=0
+ poly_ass=deriv_poly( 0, distance[2]/dlen, dpoly_ass );
+ // Derivatives of z/r wrt x, y, z
+ dz = -( distance[2] / dlen3 )*distance; dz[2] += (1.0 / dlen);
+ // Derivative wrt to the vector connecting the two atoms
+ myrealvec = (+sw)*dpoly_ass*dz + poly_ass*(+dfunc)*distance;
+ // Accumulate the derivatives
+ addAtomsDerivative( tmom, 0, -myrealvec );
+ addAtomsDerivative( tmom, i, myrealvec );
+ addBoxDerivatives( tmom, Tensor( -myrealvec,distance ) );
+ // And store the vector function
+ addComponent( tmom, sw*poly_ass );
+
+ // The complex number of which we have to take powers
+ std::complex<double> com1( distance[0]/dlen ,distance[1]/dlen );
+
+ // Do stuff for all other m values
+ for(unsigned m=1;m<=tmom;++m){
+ // Calculate Legendre Polynomial
+ poly_ass=deriv_poly( m, distance[2]/dlen, dpoly_ass );
+ // Calculate powe of complex number
+ powered=pow(com1,m-1); md=static_cast<double>(m);
+ // Real and imaginary parts of z
+ real_z = real(com1*powered); imag_z = imag(com1*powered );
+
+ // Calculate steinhardt parameter
+ tq6=poly_ass*real_z; // Real part of steinhardt parameter
+ itq6=poly_ass*imag_z; // Imaginary part of steinhardt parameter
+
+ // Derivatives wrt ( x/r + iy )^m
+ dp_x = md*powered*( (1.0/dlen)-(distance[0]*distance[0])/dlen3-ii*(distance[0]*distance[1])/dlen3 );
+ dp_y = md*powered*( ii*(1.0/dlen)-(distance[0]*distance[1])/dlen3-ii*(distance[1]*distance[1])/dlen3 );
+ dp_z = md*powered*( -(distance[0]*distance[2])/dlen3-ii*(distance[1]*distance[2])/dlen3 );
+
+ // Derivatives of real and imaginary parts of above
+ real_dz[0] = real( dp_x ); real_dz[1] = real( dp_y ); real_dz[2] = real( dp_z );
+ imag_dz[0] = imag( dp_x ); imag_dz[1] = imag( dp_y ); imag_dz[2] = imag( dp_z );
+
+ // Complete derivative of steinhardt parameter
+ myrealvec = (+sw)*dpoly_ass*real_z*dz + (+dfunc)*distance*tq6 + (+sw)*poly_ass*real_dz;
+ myimagvec = (+sw)*dpoly_ass*imag_z*dz + (+dfunc)*distance*itq6 + (+sw)*poly_ass*imag_dz;
+
+ // Real part
+ addComponent( tmom+m, sw*tq6 );
+ addAtomsDerivative( tmom+m, 0, -myrealvec );
+ addAtomsDerivative( tmom+m, i, myrealvec );
+ addBoxDerivatives( tmom+m, Tensor( -myrealvec,distance ) );
+ // Imaginary part
+ addImaginaryComponent( tmom+m, sw*itq6 );
+ addImaginaryAtomsDerivative( tmom+m, 0, -myimagvec );
+ addImaginaryAtomsDerivative( tmom+m, i, myimagvec );
+ addImaginaryBoxDerivatives( tmom+m, Tensor( -myimagvec,distance ) );
+ // Store -m part of vector
+ double pref=pow(-1.0,m);
+ // -m part of vector is just +m part multiplied by (-1.0)**m and multiplied by complex
+ // conjugate of Legendre polynomial
+ // Real part
+ addComponent( tmom-m, pref*sw*tq6 );
+ addAtomsDerivative( tmom-m, 0, -pref*myrealvec );
+ addAtomsDerivative( tmom-m, i, pref*myrealvec );
+ addBoxDerivatives( tmom-m, pref*Tensor( -myrealvec,distance ) );
+ // Imaginary part
+ addImaginaryComponent( tmom-m, -pref*sw*itq6 );
+ addImaginaryAtomsDerivative( tmom-m, 0, pref*myimagvec );
+ addImaginaryAtomsDerivative( tmom-m, i, -pref*myimagvec );
+ addImaginaryBoxDerivatives( tmom-m, pref*Tensor( myimagvec,distance ) );
+ }
+ } else {
+ removeAtomRequest( i, sw );
+ }
+ }
+
+ // Normalize
+ setElementValue(0, nbond ); updateActiveAtoms();
+ for(unsigned i=0;i<2*getNumberOfComponentsInVector();++i) quotientRule( 5+i, 0, 5+i );
+ // Clear tempory stuff
+ clearDerivativesAfterTask(0);
+}
+
+double Steinhardt::deriv_poly( const unsigned& m, const double& val, double& df ){
+ double fact=1.0;
+ for(unsigned j=1;j<=m;++j) fact=fact*j;
+ double res=coeff_poly[m]*fact;
+
+ double pow=1.0, xi=val, dxi=1.0; df=0.0;
+ for(int i=m+1;i<=tmom;++i){
+ double fact=1.0;
+ for(unsigned j=i-m+1;j<=i;++j) fact=fact*j;
+ res=res+coeff_poly[i]*fact*xi;
+ df = df + pow*coeff_poly[i]*fact*dxi;
+ xi=xi*val; dxi=dxi*val; pow+=1.0;
+ }
+ df = df*normaliz[m];
+ return normaliz[m]*res;
+}
+
+Vector Steinhardt::getCentralAtom(){
+ addCentralAtomDerivatives( 0, Tensor::identity() );
+ return getPosition(0);
+
+}
+
+}
+}
diff --git a/src/crystallization/Steinhardt.h b/src/crystallization/Steinhardt.h
new file mode 100644
index 0000000000000000000000000000000000000000..b62d90e8ad089b1e60fb18692888049945f06463
--- /dev/null
+++ b/src/crystallization/Steinhardt.h
@@ -0,0 +1,50 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_crystallization_Steinhardt_h
+#define __PLUMED_crystallization_Steinhardt_h
+
+#include <complex>
+#include "tools/SwitchingFunction.h"
+#include "VectorMultiColvar.h"
+
+namespace PLMD {
+namespace crystallization {
+
+class Steinhardt : public VectorMultiColvar {
+private:
+ unsigned tmom;
+ SwitchingFunction switchingFunction;
+protected:
+ std::vector<double> coeff_poly;
+ std::vector<double> normaliz;
+ void setAngularMomentum( const unsigned& ang );
+public:
+ static void registerKeywords( Keywords& keys );
+ Steinhardt( const ActionOptions& ao );
+ void calculateVector();
+ Vector getCentralAtom();
+ double deriv_poly( const unsigned&, const double&, double& );
+};
+
+}
+}
+#endif
diff --git a/src/crystallization/StoreVectorsVessel.cpp b/src/crystallization/StoreVectorsVessel.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..64fbff836defa1c65a47171f957a1470dc6d6abe
--- /dev/null
+++ b/src/crystallization/StoreVectorsVessel.cpp
@@ -0,0 +1,149 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "vesselbase/VesselRegister.h"
+#include "vesselbase/ActionWithVessel.h"
+#include "multicolvar/MultiColvarFunction.h"
+#include "StoreVectorsVessel.h"
+#include "VectorMultiColvar.h"
+
+namespace PLMD {
+namespace crystallization{
+
+void StoreVectorsVessel::registerKeywords( Keywords& keys ){
+ vesselbase::StoreDataVessel::registerKeywords(keys);
+}
+
+StoreVectorsVessel::StoreVectorsVessel( const vesselbase::VesselOptions& da ):
+StoreDataVessel(da),
+store_director(false)
+{
+ vecs=dynamic_cast<VectorMultiColvar*>( getAction() );
+ plumed_assert( vecs );
+ if( vecs->complexvec ) ncomponents=2*vecs->ncomponents;
+ else ncomponents = vecs->ncomponents;
+
+ completeSetup( 5, ncomponents ); myfvec.resize( ncomponents );
+}
+
+void StoreVectorsVessel::usedInFunction( const bool& store ){
+ store_director=store; resize();
+}
+
+void StoreVectorsVessel::recompute( const unsigned& ivec, const unsigned& jstore ){
+ plumed_dbg_assert( usingLowMem() );
+ // Set the task we want to reperform
+ setTaskToRecompute( ivec );
+ // Reperform the task
+ vecs->performTask();
+ // Store the derivatives
+ storeDerivativesLowMem( jstore );
+ // Normalize the vector if it is required
+ if( store_director ) normalizeVector( jstore );
+ // Clear up afterwards
+ vecs->clearAfterTask();
+
+}
+
+bool StoreVectorsVessel::calculate(){
+ storeValues( vecs->getCurrentPositionInTaskList() ); // Store the values of the components of the vector
+
+ if(!store_director) return true;
+ if( !usingLowMem() ) normalizeVector( vecs->getCurrentPositionInTaskList() );
+ else normalizeVector( -1 ); // Ensures vector components are normalized
+ return true;
+}
+
+void StoreVectorsVessel::normalizeVector( const int& jstore ){
+ unsigned myelem = vecs->getCurrentPositionInTaskList();
+ bool lowmemory = usingLowMem(); double norm2=0.0, norm;
+
+ if( (lowmemory && jstore<0) || !lowmemory ){
+ for(unsigned icomp=0;icomp<ncomponents;++icomp) norm2 += getComponent( myelem, icomp ) * getComponent( myelem, icomp );
+ norm=sqrt( norm2 );
+ for(unsigned icomp=0;icomp<ncomponents;++icomp){
+ myfvec[icomp]=getComponent( myelem, icomp );
+ setComponent( myelem, icomp, getComponent( myelem, icomp ) / norm );
+ }
+ } else {
+ for(unsigned icomp=0;icomp<ncomponents;++icomp){
+ myfvec[icomp] = vecs->getElementValue( 5+icomp ); norm2 += myfvec[icomp] * myfvec[icomp];
+ }
+ norm=sqrt( norm2 );
+ }
+ double norm3=norm2*norm, weight = 1.0 / norm, wdf = -1.0 / norm3;
+
+ if( !lowmemory ) {
+ plumed_dbg_assert( jstore<getAction()->getFullNumberOfTasks() );
+ for(unsigned ider=0;ider<getNumberOfDerivatives(myelem);++ider){
+ double comp2=0.0; unsigned ibuf = myelem * ncomponents * getNumberOfDerivativeSpacesPerComponent() + 1 + ider;
+ for(unsigned jcomp=0;jcomp<ncomponents;++jcomp){
+ comp2 += myfvec[jcomp]*getBufferElement(ibuf);
+ ibuf += getNumberOfDerivativeSpacesPerComponent();
+ }
+ ibuf = myelem * ncomponents * getNumberOfDerivativeSpacesPerComponent() + 1 + ider;
+ for(unsigned jcomp=0;jcomp<ncomponents;++jcomp){
+ setBufferElement( ibuf, weight*getBufferElement(ibuf) + wdf*comp2*myfvec[jcomp] );
+ ibuf += getNumberOfDerivativeSpacesPerComponent();
+ }
+ }
+ } else if( jstore>0 ) {
+ unsigned maxder = vecs->getNumberOfDerivatives();
+ for(unsigned ider=0;ider<getNumberOfDerivatives(jstore);++ider){
+ double comp2=0.0; unsigned ibuf = jstore * ncomponents * maxder + ider;
+ for(unsigned jcomp=0;jcomp<ncomponents;++jcomp){
+ comp2 += myfvec[jcomp]*getLocalDerivative( ibuf );
+ ibuf += maxder;
+ }
+ ibuf = jstore * ncomponents * maxder + ider;
+ for(unsigned jcomp=0;jcomp<ncomponents;++jcomp){
+ setLocalDerivative( ibuf, weight*getLocalDerivative( ibuf ) + wdf*comp2*myfvec[jcomp] );
+ ibuf += maxder;
+ }
+ }
+ }
+}
+
+void StoreVectorsVessel::chainRuleForComponent( const unsigned& icolv, const unsigned& jin, const unsigned& jout, const unsigned& base_cv_no,
+ const double& weight, multicolvar::MultiColvarFunction* funcout ){
+ if( usingLowMem() ){
+ unsigned ibuf = ( icolv*ncomponents + jin ) * getAction()->getNumberOfDerivatives();
+ for(unsigned ider=0;ider<getNumberOfDerivatives(icolv);++ider){
+ funcout->addStoredDerivative( jout, base_cv_no, getStoredIndex( icolv, ider ), weight*getLocalDerivative(ibuf+ider) );
+ }
+ } else {
+ unsigned ibuf = (icolv*ncomponents + jin ) * getNumberOfDerivativeSpacesPerComponent() + 1;
+ for(unsigned ider=0;ider<getNumberOfDerivatives(icolv);++ider){
+ funcout->addStoredDerivative( jout, base_cv_no, getStoredIndex( icolv, ider ), weight*getBufferElement(ibuf+ider) );
+ }
+ }
+}
+
+void StoreVectorsVessel::chainRuleForVector( const unsigned& icolv, const unsigned& jout, const unsigned& base_cv_no,
+ const std::vector<double>& df, multicolvar::MultiColvarFunction* funcout ){
+ chainRule( icolv, df );
+ for(unsigned ider=0;ider<getNumberOfDerivatives(icolv);++ider){
+ funcout->addStoredDerivative( jout, base_cv_no, getStoredIndex( icolv, ider ), getFinalDerivative(ider) );
+ }
+}
+
+}
+}
diff --git a/src/crystallization/StoreVectorsVessel.h b/src/crystallization/StoreVectorsVessel.h
new file mode 100644
index 0000000000000000000000000000000000000000..ba523fbbcc8b2f31fe97ab91acc1af907532f5f0
--- /dev/null
+++ b/src/crystallization/StoreVectorsVessel.h
@@ -0,0 +1,76 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_crystallization_StoreVectorsVessel_h
+#define __PLUMED_crystallization_StoreVectorsVessel_h
+
+#include "tools/DynamicList.h"
+#include "vesselbase/StoreDataVessel.h"
+
+namespace PLMD {
+
+class multicolvar::MultiColvarFunction;
+
+namespace crystallization {
+
+class VectorMultiColvar;
+
+class StoreVectorsVessel : public vesselbase::StoreDataVessel {
+friend class VectorMultiColvar;
+private:
+/// We want to store the director rather than the value
+ bool store_director;
+ unsigned ncomponents;
+ std::vector<double> myfvec;
+ VectorMultiColvar* vecs;
+ void normalizeVector( const int& );
+public:
+ static void registerKeywords( Keywords& keys );
+/// Constructor
+ StoreVectorsVessel( const vesselbase::VesselOptions& );
+/// This turns on the full use of this action for storage
+ void usedInFunction( const bool& );
+/// This makes sure vectors are normalized (they are already stored)
+ bool calculate();
+/// This reperforms a calculation
+ void recompute( const unsigned& , const unsigned& );
+/// This does nothing
+ std::string description(){ return ""; }
+/// Get the orientation of the ith vector
+ void getVector( const unsigned& , std::vector<double>& );
+/// Chain rule for component
+ void chainRuleForComponent( const unsigned& , const unsigned& , const unsigned& jout, const unsigned& , const double& , multicolvar::MultiColvarFunction* );
+/// Chain rule for whole vector
+ void chainRuleForVector( const unsigned& , const unsigned& , const unsigned& , const std::vector<double>& , multicolvar::MultiColvarFunction* );
+};
+
+inline
+void StoreVectorsVessel::getVector( const unsigned& imol, std::vector<double>& vec ){
+ plumed_dbg_assert( vec.size()==getNumberOfComponents() );
+ for(unsigned i=0;i<getNumberOfComponents();++i) vec[i]=getComponent( imol, i );
+}
+
+
+
+}
+}
+#endif
+
diff --git a/src/crystallization/VectorAverage.cpp b/src/crystallization/VectorAverage.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d1cf4007256a6e543915f12fd677e47627968e78
--- /dev/null
+++ b/src/crystallization/VectorAverage.cpp
@@ -0,0 +1,162 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "core/ActionWithValue.h"
+#include "core/ActionRegister.h"
+#include "core/PlumedMain.h"
+#include "core/ActionSet.h"
+#include "vesselbase/BridgeVessel.h"
+#include "vesselbase/ActionWithVessel.h"
+#include "VectorMultiColvar.h"
+
+//+PLUMEDOC MCOLVARF AVERAGE_VECTOR
+/*
+Calculate an average vector
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace crystallization {
+
+class VectorAverage :
+ public PLMD::ActionWithValue,
+ public vesselbase::ActionWithVessel
+{
+private:
+ vesselbase::BridgeVessel* myBridgeVessel;
+ VectorMultiColvar* mycolv;
+ std::vector<double> values, derivatives;
+public:
+ static void registerKeywords( Keywords& keys );
+ VectorAverage(const ActionOptions&ao);
+/// Don't actually clear the derivatives when this is called from plumed main.
+/// They are calculated inside another action and clearing them would be bad
+ void clearDerivatives(){}
+ void doJobsRequiredBeforeTaskList();
+ unsigned getNumberOfDerivatives();
+ void performTask();
+ void finishComputations();
+ void calculate(){}
+ void apply();
+ void calculateNumericalDerivatives( ActionWithValue* a=NULL );
+ bool isPeriodic();
+ void deactivate_task();
+};
+
+PLUMED_REGISTER_ACTION(VectorAverage,"AVERAGE_VECTOR")
+
+void VectorAverage::registerKeywords( Keywords& keys ){
+ Action::registerKeywords( keys );
+ ActionWithValue::registerKeywords( keys );
+ ActionWithVessel::registerKeywords( keys );
+ keys.add("compulsory","ARG","the label of the action that calculates the vectors we are interested in averaging");
+}
+
+VectorAverage::VectorAverage(const ActionOptions&ao):
+Action(ao),
+ActionWithValue(ao),
+ActionWithVessel(ao)
+{
+ std::string mlab; parse("ARG",mlab);
+ mycolv = plumed.getActionSet().selectWithLabel<crystallization::VectorMultiColvar*>(mlab);
+ if(!mycolv) error("action labeled " + mlab + " does not exist or is not a multicolvar");
+ std::string functype=mycolv->getName();
+ log.printf(" calculating average %s vector\n",functype.c_str() );
+
+ if( checkNumericalDerivatives() ){
+ // If we use numerical derivatives we have to force the base
+ // multicolvar to also use numerical derivatives
+ ActionWithValue* vv=dynamic_cast<ActionWithValue*>( mycolv );
+ plumed_assert( vv ); vv->useNumericalDerivatives();
+ }
+
+ // Now set up the bridging vessel (has to be done this way for internal arrays to be resized properly)
+ addDependency(mycolv); myBridgeVessel = mycolv->addBridgingVessel( this );
+ // And create value
+ addValueWithDerivatives(); setNotPeriodic();
+ // Resize everything
+ unsigned nder = mycolv->getNumberOfDerivatives();
+ unsigned ncomp = mycolv->getNumberOfQuantities() - 5;
+ values.resize( ncomp ); derivatives.resize( ncomp*nder );
+ getPntrToComponent(0)->resizeDerivatives( nder );
+}
+
+void VectorAverage::doJobsRequiredBeforeTaskList(){
+ ActionWithValue::clearDerivatives();
+ values.assign( values.size(), 0.0 );
+ derivatives.assign( derivatives.size(), 0.0 );
+}
+
+unsigned VectorAverage::getNumberOfDerivatives(){
+ return mycolv->getNumberOfDerivatives();
+}
+
+void VectorAverage::performTask(){
+ unsigned nder=mycolv->getNumberOfDerivatives();
+ for(unsigned i=5;i<mycolv->getNumberOfQuantities();++i){
+ values[i-5] += mycolv->getElementValue( i );
+ unsigned nl=(i-5)*nder, nj=i*nder;
+ for(unsigned j=0;j<mycolv->getNumberOfDerivatives();++j){
+ derivatives[nl+j] += mycolv->getElementDerivative( nj + j );
+ }
+ }
+}
+
+void VectorAverage::finishComputations(){
+ comm.Sum( values ); comm.Sum( derivatives );
+ double norm = static_cast<double>( mycolv->getFullNumberOfTasks() );
+ double sum=0; unsigned nder = mycolv->getNumberOfDerivatives();
+ for(unsigned i=0;i<values.size();++i){ values[i]/=norm; sum+=values[i]*values[i]; }
+
+ double inorm = 1.0 / ( norm*sqrt(sum) );
+ Value* val=getPntrToComponent(0); val->set( sqrt(sum) );
+ for(unsigned icomp=0;icomp<values.size();++icomp){
+ for(unsigned jder=0;jder<mycolv->getNumberOfDerivatives();++jder){
+ val->addDerivative( jder, inorm*values[icomp]*derivatives[nder*icomp+jder] );
+ }
+ }
+}
+
+void VectorAverage::apply(){
+ Value* val=getPntrToComponent(0);
+ std::vector<double> tforces( mycolv->getNumberOfDerivatives(), 0 );
+ if( val->applyForce( tforces ) ) mycolv->addForcesOnAtoms( tforces );
+}
+
+void VectorAverage::calculateNumericalDerivatives( ActionWithValue* a ){
+ myBridgeVessel->completeNumericalDerivatives();
+}
+
+bool VectorAverage::isPeriodic(){
+ plumed_merror("This should never be called");
+ return mycolv->isPeriodic();
+}
+
+void VectorAverage::deactivate_task(){
+ plumed_merror("This should never be called");
+}
+
+
+}
+}
diff --git a/src/crystallization/VectorMultiColvar.cpp b/src/crystallization/VectorMultiColvar.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..07fe7758241817fecc13c553e4ab5eab2d481d11
--- /dev/null
+++ b/src/crystallization/VectorMultiColvar.cpp
@@ -0,0 +1,193 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "multicolvar/MultiColvarFunction.h"
+#include "VectorMultiColvar.h"
+
+namespace PLMD {
+namespace crystallization {
+
+void VectorMultiColvar::registerKeywords( Keywords& keys ){
+ MultiColvar::registerKeywords( keys );
+}
+
+VectorMultiColvar::VectorMultiColvar(const ActionOptions& ao):
+PLUMED_MULTICOLVAR_INIT(ao),
+firstcall(false),
+vecs(NULL)
+{
+ setLowMemOption(true);
+}
+
+void VectorMultiColvar::setVectorDimensionality( const unsigned& ncomp, const bool& comp, const int& nat ){
+ // Store number of derivatives and if vectors are complex
+ ncomponents = ncomp; complexvec=comp;
+ if(complexvec) dervec.resize( 2*ncomponents );
+ else dervec.resize( ncomponents );
+ // Read in the atoms if we are using multicolvar reading
+ int natoms=nat; readAtoms( natoms );
+ // Create the store vector object
+ std::string param; vesselbase::VesselOptions da("","",0,param,this);
+ Keywords keys; StoreVectorsVessel::registerKeywords( keys );
+ vesselbase::VesselOptions da2(da,keys);
+ vecs = new StoreVectorsVessel(da2);
+ // Add the vessel to the base
+ addVessel(vecs);
+ // Read in any vessels
+ readVesselKeywords();
+ // Resize a holder for the derivatives of the norm of the vector
+}
+
+double VectorMultiColvar::doCalculation(){
+ // Now calculate the vector
+ calculateVector();
+ // Sort out the active derivatives
+ updateActiveAtoms();
+
+ // Now calculate the norm of the vector (this is what we return here)
+ double norm=0, inorm;
+ if(complexvec){
+ for(unsigned i=0;i<ncomponents;++i) norm += getComponent(i)*getComponent(i) + getImaginaryComponent(i)*getImaginaryComponent(i);
+ norm=sqrt(norm); inorm = 1.0 / norm;
+ for(unsigned i=0;i<ncomponents;++i){ dervec[i] = inorm*getComponent(i); dervec[ncomponents+i] = inorm*getImaginaryComponent(i); }
+ } else {
+ for(unsigned i=0;i<ncomponents;++i) norm += getComponent(i)*getComponent(i);
+ norm=sqrt(norm); inorm = 1.0 / norm;
+ for(unsigned i=0;i<ncomponents;++i) dervec[i] = inorm*getComponent(i);
+ }
+
+ if( usingLowMem() ){
+ vecs->storeDerivativesLowMem( 0 );
+ vecs->chainRule( 0, dervec );
+ } else {
+ vecs->storeDerivativesHighMem( getCurrentPositionInTaskList() );
+ vecs->chainRule( getCurrentPositionInTaskList(), dervec );
+ }
+
+ // Add derivatives to base multicolvars
+ Vector tmpd;
+ for(unsigned i=0;i<atoms_with_derivatives.getNumberActive();++i){
+ unsigned k=atoms_with_derivatives[i];
+ tmpd[0]=vecs->getFinalDerivative(3*i+0);
+ tmpd[1]=vecs->getFinalDerivative(3*i+1);
+ tmpd[2]=vecs->getFinalDerivative(3*i+2);
+ MultiColvarBase::addAtomsDerivatives( 0, k, tmpd );
+ }
+ unsigned vvbase=3*atoms_with_derivatives.getNumberActive(); Tensor tmpv;
+ for(unsigned i=0;i<3;++i){
+ for(unsigned j=0;j<3;++j){
+ tmpv(i,j) = vecs->getFinalDerivative( vvbase+3*i+j );
+ }
+ }
+ MultiColvarBase::addBoxDerivatives( 0, tmpv );
+
+
+ return norm;
+}
+
+void VectorMultiColvar::useInMultiColvarFunction( const bool store_director ){
+ if( setupCentralAtomVessel() ) return;
+ vecs->usedInFunction( store_director );
+}
+
+void VectorMultiColvar::getValueForTask( const unsigned& iatom, std::vector<double>& vals ) const {
+ vecs->getVector( iatom, vals );
+}
+
+void VectorMultiColvar::addWeightedValueDerivatives( const unsigned& iatom, const unsigned& base_cv_no, const double& weight, multicolvar::MultiColvarFunction* func ){
+ if( usingLowMem() ){
+ vecs->recompute( iatom, 1 );
+ for(unsigned j=0;j<getNumberOfQuantities()-5;++j) vecs->chainRuleForComponent( 1, j, 5+j, base_cv_no, weight, func );
+ } else {
+ for(unsigned j=0;j<getNumberOfQuantities()-5;++j) vecs->chainRuleForComponent( iatom, j, 5+j, base_cv_no, weight, func );
+ }
+}
+
+void VectorMultiColvar::finishWeightedAverageCalculation( multicolvar::MultiColvarFunction* func ){
+ // And calculate the norm of the vector
+ double norm=0, inorm; std::vector<unsigned> tmpindices( 1 + func->getNumberOfDerivatives() );
+ if(complexvec){
+ for(unsigned i=0;i<ncomponents;++i){
+ // Calculate average vector
+ func->quotientRule(5+i, 1, 5+i); func->quotientRule(5+ncomponents+i, 1, 5+ncomponents+i);
+ // Calculate length of vector
+ norm += func->getElementValue(5+i)*func->getElementValue(5+i) + func->getElementValue(5+ncomponents+i)*func->getElementValue(5+ncomponents+i);
+ }
+ norm=sqrt(norm); inorm = 1.0 / norm;
+ for(unsigned i=0;i<ncomponents;++i){
+ dervec[i] = inorm*func->getElementValue(5+i); dervec[ncomponents+i] = inorm*func->getElementValue(5+ncomponents+i);
+ }
+ func->getIndexList( 1, 0, func->getNumberOfDerivatives(), tmpindices );
+ unsigned nder = func->getNumberOfDerivatives();
+ for(unsigned i=0;i<tmpindices[0];++i){
+ unsigned ind = tmpindices[1+i];
+ for(unsigned j=0;j<ncomponents;++j){
+ func->addElementDerivative( ind, dervec[j]*func->getElementDerivative(nder*(5+j) + ind) );
+ func->addElementDerivative( ind, dervec[ncomponents+j]*func->getElementDerivative(nder*(5+ncomponents+j) + ind) );
+ }
+ }
+ } else {
+ for(unsigned i=0;i<ncomponents;++i){
+ // Calculate average vector
+ func->quotientRule(5+i, 1, 5+i);
+ // Calculate length of vector
+ norm += func->getElementValue(5+i)*func->getElementValue(5+i);
+ }
+ norm=sqrt(norm); inorm = 1.0 / norm;
+ for(unsigned i=0;i<ncomponents;++i) dervec[i] = inorm*func->getElementValue(5+i);
+ func->getIndexList( 1, 0, func->getNumberOfDerivatives(), tmpindices );
+ // And set derivatives given magnitude of the vector
+ unsigned nder = func->getNumberOfDerivatives();
+ for(unsigned i=0;i<tmpindices[0];++i){
+ unsigned ind = tmpindices[1+i];
+ for(unsigned j=0;j<ncomponents;++j){
+ func->addElementDerivative( ind, dervec[j]*func->getElementDerivative(nder*(5+j) + ind) );
+ }
+ }
+ }
+ func->setElementValue( 0, norm );
+}
+
+void VectorMultiColvar::addOrientationDerivativesToBase( const unsigned& iatom, const unsigned& jstore, const unsigned& base_cv_no,
+ const std::vector<double>& der, multicolvar::MultiColvarFunction* func ){
+ if( usingLowMem() ){
+ if(jstore==1){
+ if(firstcall){ vecs->recompute( iatom, jstore ); firstcall=false; }
+ vecs->chainRuleForVector( jstore, 0, base_cv_no, der, func );
+ } else {
+ vecs->recompute( iatom, jstore );
+ vecs->chainRuleForVector( jstore, 0, base_cv_no, der, func );
+ }
+ } else {
+ vecs->chainRuleForVector( iatom, 0, base_cv_no, der, func );
+ }
+}
+
+void VectorMultiColvar::addForcesOnAtoms( const std::vector<double>& inforces ){
+ plumed_dbg_assert( inforces.size()==getNumberOfDerivatives() );
+ std::vector<double> oldforces( getNumberOfDerivatives() );
+ getForcesFromVessels( oldforces );
+ for(unsigned i=0;i<getNumberOfDerivatives();++i) oldforces[i]+=inforces[i];
+ setForcesOnAtoms( oldforces );
+}
+
+}
+}
diff --git a/src/crystallization/VectorMultiColvar.h b/src/crystallization/VectorMultiColvar.h
new file mode 100644
index 0000000000000000000000000000000000000000..def504e4c07eb794e46a1e1180c7f6cbb74c3fd1
--- /dev/null
+++ b/src/crystallization/VectorMultiColvar.h
@@ -0,0 +1,189 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_crystallization_VectorMultiColvar_h
+#define __PLUMED_crystallization_VectorMultiColvar_h
+
+#include "tools/Matrix.h"
+#include "multicolvar/MultiColvar.h"
+#include "StoreVectorsVessel.h"
+
+namespace PLMD {
+namespace crystallization {
+
+class VectorMultiColvar : public multicolvar::MultiColvar {
+friend class StoreVectorsVessel;
+friend class OrientationSphere;
+friend class VectorAverage;
+private:
+/// Are the vectors complex
+ bool complexvec;
+/// Used to make sure central atom position is only calculated
+/// once when using orientation sphere
+ bool firstcall;
+/// How many components does the vector have
+ unsigned ncomponents;
+/// This object stores the vectors
+ StoreVectorsVessel* vecs;
+/// This is a tempory vector that is used to store derivatives
+ std::vector<double> dervec;
+protected:
+/// Set the dimensionality of the vector
+ void setVectorDimensionality( const unsigned&, const bool&, const int& );
+/// Add some value to the ith component of the vector
+ void addComponent( const unsigned&, const double& );
+/// Get the ith component
+ double getComponent( const unsigned& ) const ;
+/// Set the ith component
+ void setComponent( const unsigned&, const double& );
+/// Add derivatives of ith component of vector with repect to jth atom
+ void addAtomsDerivative( const unsigned&, const unsigned&, const Vector& );
+/// Add atomic derivatives to all components of matrix (note iatom is treated literally here - cf above)
+ void addAtomDerivativeToAllRealComponents( const unsigned& iatom, const std::vector<double>& vec, const Vector& avec );
+/// Add derivatives of ith component of vector with respect to the box
+ void addBoxDerivatives( const unsigned&, const Tensor& );
+/// Add box derivatives to all components of matrix
+ void addBoxDerivativesToAllRealComponents( const std::vector<double>& vec, const Tensor& avec );
+/// Add some value to the imaginary part of the ith component of the vector
+ void addImaginaryComponent( const unsigned&, const double& );
+/// Get the ith component
+ double getImaginaryComponent( const unsigned& ) const ;
+/// Set the ith component
+ void setImaginaryComponent( const unsigned&, const double& );
+/// Add derivatives of the imaginary part of the ith component of vector with repect to jth atom
+ void addImaginaryAtomsDerivative( const unsigned&, const unsigned&, const Vector& );
+/// Add atomic derivatives to all components of matrix (note iatom is treated literally here - cf above)
+ void addAtomDerivativeToAllImagComponents( const unsigned& iatom, const std::vector<double>& vec, const Vector& avec );
+/// Add derivatives of the imaginary part of the ith component of vector with respect to the box
+ void addImaginaryBoxDerivatives( const unsigned&, const Tensor& );
+/// Add box derivatives to all components of matrix
+ void addBoxDerivativesToAllImagComponents( const std::vector<double>& vec, const Tensor& avec );
+/// This can be used to accumulate derivative from a store of vectors
+ void accumulateDerivativesFromVector( const unsigned& ivec, const unsigned& base_cv_no, const double& weight, StoreVectorsVessel* vectors );
+/// Used in vector average to add forces from vector the the forces from here
+ void addForcesOnAtoms( const std::vector<double>& inforces );
+public:
+ static void registerKeywords( Keywords& keys );
+ VectorMultiColvar(const ActionOptions&);
+ ~VectorMultiColvar(){}
+/// The norm of a vector is not periodic
+ virtual bool isPeriodic(){ return false; }
+/// Calculate the multicolvar
+ double doCalculation();
+/// This shouldn't do anything
+ double compute(){ plumed_error(); }
+/// Calculate the vector
+ virtual void calculateVector()=0;
+/// Get the number of components in the vector
+ unsigned getNumberOfComponentsInVector() const ;
+/// Get the number of quantities we are calculating per step
+ unsigned getNumberOfQuantities();
+/// Store bits and bobs so they can be used in a function
+ void useInMultiColvarFunction( const bool store_director );
+/// Get the vector
+ void getValueForTask( const unsigned& iatom, std::vector<double>& vals ) const ;
+/// Used to accumulate values
+ void addWeightedValueDerivatives( const unsigned& iatom, const unsigned& base_cv_no, const double& weight, multicolvar::MultiColvarFunction* func );
+/// Used for calculating weighted averages
+ void finishWeightedAverageCalculation( multicolvar::MultiColvarFunction* func );
+/// Used in functions to add derivatives to the orientation vector
+ void addOrientationDerivativesToBase( const unsigned& iatom, const unsigned& jstore, const unsigned& base_cv_no,
+ const std::vector<double>& der, multicolvar::MultiColvarFunction* func );
+/// Can we differentiate the orientation - yes we can the multicolvar is a vector
+ bool hasDifferentiableOrientation() const { return true; }
+};
+
+inline
+unsigned VectorMultiColvar::getNumberOfComponentsInVector() const {
+ return ncomponents;
+}
+
+inline
+void VectorMultiColvar::addComponent( const unsigned& icomp, const double& val ){
+ plumed_dbg_assert( icomp<ncomponents );
+ addElementValue( 5 + icomp, val );
+}
+
+inline
+void VectorMultiColvar::setComponent( const unsigned& icomp, const double& val ){
+ plumed_dbg_assert( icomp<ncomponents );
+ setElementValue( 5 + icomp, val );
+}
+
+inline
+double VectorMultiColvar::getComponent( const unsigned& icomp ) const {
+ plumed_dbg_assert( icomp<ncomponents );
+ return getElementValue( 5 + icomp );
+}
+
+
+inline
+void VectorMultiColvar::addAtomsDerivative( const unsigned& icomp, const unsigned& jatom, const Vector& der ){
+ plumed_dbg_assert( icomp<ncomponents && jatom<getNAtoms() );
+ MultiColvarBase::addAtomsDerivatives( 5 + icomp, getAtomIndex(jatom), der );
+}
+
+inline
+void VectorMultiColvar::addBoxDerivatives( const unsigned& icomp, const Tensor& vir ){
+ plumed_dbg_assert( icomp<ncomponents );
+ MultiColvarBase::addBoxDerivatives( 5 + icomp, vir );
+}
+
+inline
+void VectorMultiColvar::addImaginaryComponent( const unsigned& icomp, const double& val ){
+ plumed_dbg_assert( icomp<ncomponents && complexvec );
+ addElementValue( 5 + ncomponents + icomp, val );
+}
+
+inline
+void VectorMultiColvar::setImaginaryComponent( const unsigned& icomp, const double& val ){
+ plumed_dbg_assert( icomp<ncomponents && complexvec );
+ setElementValue( 5 + ncomponents + icomp, val );
+}
+
+inline
+double VectorMultiColvar::getImaginaryComponent( const unsigned& icomp ) const {
+ plumed_dbg_assert( icomp<ncomponents && complexvec );
+ return getElementValue( 5 + ncomponents + icomp );
+}
+
+inline
+void VectorMultiColvar::addImaginaryAtomsDerivative( const unsigned& icomp, const unsigned& jatom, const Vector& der){
+ plumed_dbg_assert( icomp<ncomponents && complexvec && jatom<getNAtoms() );
+ MultiColvarBase::addAtomsDerivatives( 5 + ncomponents + icomp, getAtomIndex(jatom), der );
+}
+
+inline
+void VectorMultiColvar::addImaginaryBoxDerivatives( const unsigned& icomp, const Tensor& vir ){
+ plumed_dbg_assert( icomp<ncomponents && complexvec );
+ MultiColvarBase::addBoxDerivatives( 5 + ncomponents + icomp, vir );
+}
+
+inline
+unsigned VectorMultiColvar::getNumberOfQuantities(){
+ if( complexvec ) return 5 + 2*ncomponents;
+ return 5 + ncomponents;
+}
+
+}
+}
+#endif
+
diff --git a/src/crystallization/module.type b/src/crystallization/module.type
new file mode 100644
index 0000000000000000000000000000000000000000..de832730330473a1870bd368868640da677460ae
--- /dev/null
+++ b/src/crystallization/module.type
@@ -0,0 +1 @@
+default-off