diff --git a/regtest/rt-mpi1/COLVAR.reference b/regtest/rt-mpi1/COLVAR.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e15c277f8f2df3ba6256d8d20b78a4a8905fe888
--- /dev/null
+++ b/regtest/rt-mpi1/COLVAR.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c cexp cexpn cgaus cgausn @10.bias @10.force2
+ 0.000000 16.119 25.183 25.183 1.651 1.651 3.131 31.308
+ 0.050000 16.094 25.199 25.199 1.792 1.792 2.993 29.935
+ 0.100000 16.352 25.268 25.268 1.893 1.893 4.571 45.705
+ 0.150000 16.714 25.365 25.365 2.069 2.069 7.342 73.417
+ 0.200000 16.764 25.358 25.358 2.170 2.170 7.781 77.810
diff --git a/regtest/rt-mpi1/Makefile b/regtest/rt-mpi1/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..e243f28ec12e78ddba5668c5792e1cbde775ee88
--- /dev/null
+++ b/regtest/rt-mpi1/Makefile
@@ -0,0 +1,13 @@
+
+test:
+ ../scripts/run
+
+reset:
+ ../scripts/reset
+
+clean:
+ rm -fr tmp/ report.txt
+
+valgrind:
+ ../scripts/run --valgrind
+
diff --git a/regtest/rt-mpi1/config b/regtest/rt-mpi1/config
new file mode 100644
index 0000000000000000000000000000000000000000..30fb3be363b8ef339c926e501c3411f22d588bf1
--- /dev/null
+++ b/regtest/rt-mpi1/config
@@ -0,0 +1,5 @@
+mpiprocs=4
+type=driver
+# this is to test a different name
+arg="--plumed=plumed.dat --timestep=0.05 trajectory.xyz --dump-forces ff --debug-pd"
+extra_files="../trajectories/trajectory.xyz"
diff --git a/regtest/rt-mpi1/deriv.reference b/regtest/rt-mpi1/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..3d3772dcc9c2245478c81c4addc373eeef17f919
--- /dev/null
+++ b/regtest/rt-mpi1/deriv.reference
@@ -0,0 +1,1141 @@
+#! FIELDS time parameter cexp cexpn cgaus cgausn
+ 0.000000 0 -1.0977 -1.0977 -0.7054 -0.7054
+ 0.000000 1 -0.2824 -0.2824 -0.0438 -0.0438
+ 0.000000 2 0.0752 0.0752 -0.0282 -0.0282
+ 0.000000 3 0.6840 0.6840 0.7185 0.7185
+ 0.000000 4 -0.5934 -0.5934 -0.4636 -0.4636
+ 0.000000 5 0.1136 0.1136 -0.1332 -0.1332
+ 0.000000 6 0.3101 0.3101 0.2409 0.2409
+ 0.000000 7 -0.1363 -0.1363 -0.1608 -0.1608
+ 0.000000 8 0.2909 0.2909 0.0897 0.0897
+ 0.000000 9 -1.0297 -1.0297 -0.2256 -0.2256
+ 0.000000 10 -0.1280 -0.1280 -0.0841 -0.0841
+ 0.000000 11 0.0601 0.0601 0.1194 0.1194
+ 0.000000 12 -0.6495 -2.0781 -0.3451 -0.3451
+ 0.000000 13 -0.2061 -1.6347 -0.1230 -0.1230
+ 0.000000 14 -0.0308 -1.4594 -0.0865 -0.0865
+ 0.000000 15 0.0380 0.0380 -0.0014 -0.0014
+ 0.000000 16 -0.8860 -0.8860 -0.5686 -0.5686
+ 0.000000 17 -0.2267 -0.2267 -0.0699 -0.0699
+ 0.000000 18 0.3070 0.3070 -0.0146 -0.0146
+ 0.000000 19 -0.0731 -0.0731 -0.0758 -0.0758
+ 0.000000 20 -0.1410 -0.1410 -0.0742 -0.0742
+ 0.000000 21 -1.0747 -1.0747 -0.4865 -0.4865
+ 0.000000 22 -0.2073 -0.2073 -0.0967 -0.0967
+ 0.000000 23 -0.1092 -0.1092 -0.0954 -0.0954
+ 0.000000 24 -0.7491 -0.7491 -0.5879 -0.5879
+ 0.000000 25 -0.3566 -0.3566 0.0377 0.0377
+ 0.000000 26 0.0253 0.0253 -0.0503 -0.0503
+ 0.000000 27 0.0127 0.0127 0.1754 0.1754
+ 0.000000 28 -0.8136 -0.8136 -0.3167 -0.3167
+ 0.000000 29 0.1078 0.1078 0.1731 0.1731
+ 0.000000 30 -0.0651 -0.0651 0.0000 0.0000
+ 0.000000 31 0.2948 0.2948 0.0000 0.0000
+ 0.000000 32 -0.0443 -0.0443 -0.0000 -0.0000
+ 0.000000 33 -0.2944 -0.2944 -0.0894 -0.0894
+ 0.000000 34 0.9309 0.9309 0.5351 0.5351
+ 0.000000 35 -0.0980 -0.0980 -0.1758 -0.1758
+ 0.000000 36 0.2315 0.2315 0.0739 0.0739
+ 0.000000 37 0.8375 0.8375 0.2379 0.2379
+ 0.000000 38 -0.0971 -0.0971 0.0339 0.0339
+ 0.000000 39 0.0618 0.0618 -0.0000 -0.0000
+ 0.000000 40 0.2260 0.2260 0.0000 0.0000
+ 0.000000 41 0.0121 0.0121 -0.0000 -0.0000
+ 0.000000 42 -0.0786 -0.0786 -0.0000 -0.0000
+ 0.000000 43 0.2729 0.2729 0.0000 0.0000
+ 0.000000 44 0.0254 0.0254 0.0000 0.0000
+ 0.000000 45 -0.2716 -0.2716 -0.0492 -0.0492
+ 0.000000 46 0.7259 0.7259 0.2443 0.2443
+ 0.000000 47 -0.0782 -0.0782 -0.0918 -0.0918
+ 0.000000 48 0.2540 0.2540 0.1367 0.1367
+ 0.000000 49 0.7601 0.7601 0.3852 0.3852
+ 0.000000 50 0.0533 0.0533 -0.0471 -0.0471
+ 0.000000 51 -0.8718 -0.8718 -0.7649 -0.7649
+ 0.000000 52 0.3340 0.3340 0.2155 0.2155
+ 0.000000 53 0.1759 0.1759 0.2944 0.2944
+ 0.000000 54 -0.3789 -0.3789 -0.0001 -0.0001
+ 0.000000 55 0.0941 0.0941 0.0000 0.0000
+ 0.000000 56 0.0104 0.0104 -0.0000 -0.0000
+ 0.000000 57 -0.1572 -0.1572 -0.0000 -0.0000
+ 0.000000 58 -0.0789 -0.0789 0.0000 0.0000
+ 0.000000 59 0.0669 0.0669 0.0000 0.0000
+ 0.000000 60 -0.9160 -0.9160 -0.3638 -0.3638
+ 0.000000 61 -0.2738 -0.2738 -0.1589 -0.1589
+ 0.000000 62 0.0314 0.0314 -0.0241 -0.0241
+ 0.000000 63 0.6121 -0.8165 0.3885 0.3885
+ 0.000000 64 0.5548 -0.8738 0.4182 0.4182
+ 0.000000 65 -0.0903 -1.5188 -0.0046 -0.0046
+ 0.000000 66 -0.0998 -0.0998 -0.0000 0.0000
+ 0.000000 67 -0.1529 -0.1529 -0.0000 0.0000
+ 0.000000 68 0.0136 0.0136 0.0000 0.0000
+ 0.000000 69 -0.0649 -0.0649 -0.0000 0.0000
+ 0.000000 70 -0.1017 -0.1017 -0.0000 0.0000
+ 0.000000 71 0.0254 0.0254 0.0000 0.0000
+ 0.000000 72 -0.1515 -0.1515 -0.0000 0.0000
+ 0.000000 73 -0.1743 -0.1743 -0.0000 0.0000
+ 0.000000 74 0.0132 0.0132 -0.0000 0.0000
+ 0.000000 75 -0.4421 -0.4421 -0.0874 -0.0874
+ 0.000000 76 -0.4605 -0.4605 -0.0911 -0.0911
+ 0.000000 77 -0.0625 -0.0625 -0.0043 -0.0043
+ 0.000000 78 -0.1093 -0.1093 -0.0000 0.0000
+ 0.000000 79 -0.1330 -0.1330 -0.0000 0.0000
+ 0.000000 80 -0.0579 -0.0579 -0.0000 0.0000
+ 0.000000 81 -0.0526 -0.0526 -0.0000 0.0000
+ 0.000000 82 -0.0583 -0.0583 -0.0000 0.0000
+ 0.000000 83 -0.0116 -0.0116 -0.0000 0.0000
+ 0.000000 84 -0.1163 -0.1163 -0.0000 0.0000
+ 0.000000 85 -0.1200 -0.1200 -0.0000 0.0000
+ 0.000000 86 -0.0574 -0.0574 -0.0000 0.0000
+ 0.000000 87 -0.2353 -0.2353 -0.0000 0.0000
+ 0.000000 88 -0.2803 -0.2803 -0.0000 0.0000
+ 0.000000 89 -0.0356 -0.0356 -0.0000 0.0000
+ 0.000000 90 -0.1647 -0.1647 -0.0000 0.0000
+ 0.000000 91 -0.1300 -0.1300 -0.0000 0.0000
+ 0.000000 92 0.0262 0.0262 0.0000 0.0000
+ 0.000000 93 -0.0231 -0.0231 -0.0000 0.0000
+ 0.000000 94 -0.0644 -0.0644 -0.0000 0.0000
+ 0.000000 95 0.0024 0.0024 0.0000 0.0000
+ 0.000000 96 -0.0975 -0.0975 -0.0000 0.0000
+ 0.000000 97 -0.0009 -0.0009 -0.0000 0.0000
+ 0.000000 98 0.0224 0.0224 0.0000 0.0000
+ 0.000000 99 -0.1493 -0.1493 -0.0000 0.0000
+ 0.000000 100 0.1424 0.1424 0.0000 0.0000
+ 0.000000 101 0.0063 0.0063 0.0000 0.0000
+ 0.000000 102 -0.0365 -0.0365 -0.0000 0.0000
+ 0.000000 103 0.1039 0.1039 0.0000 0.0000
+ 0.000000 104 0.0067 0.0067 0.0000 0.0000
+ 0.000000 105 -0.0957 -0.0957 -0.0000 0.0000
+ 0.000000 106 0.1392 0.1392 0.0000 0.0000
+ 0.000000 107 0.0334 0.0334 0.0000 0.0000
+ 0.000000 108 -0.4930 -0.4930 -0.2818 -0.2818
+ 0.000000 109 0.5157 0.5157 0.3093 0.3093
+ 0.000000 110 0.0113 0.0113 0.0118 0.0118
+ 0.000000 111 -0.1492 -0.1492 -0.0000 0.0000
+ 0.000000 112 0.1246 0.1246 0.0000 0.0000
+ 0.000000 113 -0.0300 -0.0300 -0.0000 0.0000
+ 0.000000 114 -0.0220 -0.0220 -0.0000 0.0000
+ 0.000000 115 0.0641 0.0641 0.0000 0.0000
+ 0.000000 116 -0.0141 -0.0141 0.0000 0.0000
+ 0.000000 117 -0.2117 -0.2117 -0.0000 0.0000
+ 0.000000 118 0.1637 0.1637 0.0000 0.0000
+ 0.000000 119 -0.0294 -0.0294 -0.0000 0.0000
+ 0.000000 120 -0.4586 -0.4586 -0.1770 -0.1770
+ 0.000000 121 0.4473 0.4473 0.1902 0.1902
+ 0.000000 122 -0.0905 -0.0905 -0.0021 -0.0021
+ 0.000000 123 -0.1403 -0.1403 -0.0000 0.0000
+ 0.000000 124 0.2080 0.2080 0.0000 0.0000
+ 0.000000 125 -0.0149 -0.0149 -0.0000 0.0000
+ 0.000000 126 -0.0528 -0.0528 -0.0000 0.0000
+ 0.000000 127 0.0540 0.0540 0.0000 0.0000
+ 0.000000 128 0.0130 0.0130 -0.0000 0.0000
+ 0.000000 129 -0.1666 -0.1666 -0.0000 0.0000
+ 0.000000 130 0.1256 0.1256 0.0000 0.0000
+ 0.000000 131 0.0091 0.0091 -0.0000 0.0000
+ 0.000000 132 -0.4242 -0.4242 -0.0912 -0.0912
+ 0.000000 133 0.3932 0.3932 0.0878 0.0878
+ 0.000000 134 0.0241 0.0241 0.0085 0.0085
+ 0.000000 135 0.3415 0.3415 0.0001 0.0001
+ 0.000000 136 0.0598 0.0598 0.0000 0.0000
+ 0.000000 137 0.0175 0.0175 0.0000 0.0000
+ 0.000000 138 0.9032 0.9032 0.5729 0.5729
+ 0.000000 139 0.3194 0.3194 0.0957 0.0957
+ 0.000000 140 0.0087 0.0087 -0.0371 -0.0371
+ 0.000000 141 0.7147 0.7147 0.1712 0.1712
+ 0.000000 142 -0.2856 -0.2856 -0.1158 -0.1158
+ 0.000000 143 0.1527 0.1527 0.0525 0.0525
+ 0.000000 144 0.3818 0.3818 0.0000 0.0000
+ 0.000000 145 -0.0933 -0.0933 0.0000 0.0000
+ 0.000000 146 0.0210 0.0210 0.0000 0.0000
+ 0.000000 147 0.1934 0.1934 0.0000 0.0000
+ 0.000000 148 0.0627 0.0627 -0.0000 -0.0000
+ 0.000000 149 -0.0140 -0.0140 -0.0000 -0.0000
+ 0.000000 150 0.8504 0.8504 0.5189 0.5189
+ 0.000000 151 0.2858 0.2858 0.1916 0.1916
+ 0.000000 152 -0.0922 -0.0922 0.1859 0.1859
+ 0.000000 153 0.8571 0.8571 0.1830 0.1830
+ 0.000000 154 -0.2699 -0.2699 -0.0839 -0.0839
+ 0.000000 155 -0.0370 -0.0370 0.0268 0.0268
+ 0.000000 156 0.1594 0.1594 0.0000 0.0000
+ 0.000000 157 -0.0877 -0.0877 -0.0000 -0.0000
+ 0.000000 158 -0.0360 -0.0360 -0.0000 0.0000
+ 0.000000 159 0.2899 0.2899 0.0001 0.0001
+ 0.000000 160 0.0351 0.0351 -0.0000 -0.0000
+ 0.000000 161 -0.0119 -0.0119 -0.0000 -0.0000
+ 0.000000 162 0.7163 0.7163 0.3761 0.3761
+ 0.000000 163 0.1261 0.1261 0.0182 0.0182
+ 0.000000 164 0.0712 0.0712 0.0842 0.0842
+ 0.000000 165 0.6206 0.6206 0.3723 0.3723
+ 0.000000 166 -0.3722 -0.3722 -0.3508 -0.3508
+ 0.000000 167 -0.1478 -0.1478 -0.1459 -0.1459
+ 0.000000 168 0.3266 0.3266 0.0000 0.0000
+ 0.000000 169 -0.1100 -0.1100 -0.0000 -0.0000
+ 0.000000 170 0.0297 0.0297 -0.0000 -0.0000
+ 0.000000 171 0.0834 0.0834 0.0000 0.0000
+ 0.000000 172 -0.1280 -0.1280 -0.0000 0.0000
+ 0.000000 173 0.0307 0.0307 0.0000 0.0000
+ 0.000000 174 0.4551 0.4551 0.1114 0.1114
+ 0.000000 175 -0.4582 -0.4582 -0.1049 -0.1049
+ 0.000000 176 0.0434 0.0434 -0.0007 -0.0007
+ 0.000000 177 0.1191 0.1191 0.0000 0.0000
+ 0.000000 178 -0.0161 -0.0161 -0.0000 0.0000
+ 0.000000 179 0.0321 0.0321 0.0000 0.0000
+ 0.000000 180 0.0223 0.0223 0.0000 0.0000
+ 0.000000 181 -0.0506 -0.0506 -0.0000 0.0000
+ 0.000000 182 0.0138 0.0138 -0.0000 0.0000
+ 0.000000 183 0.1417 0.1417 0.0000 0.0000
+ 0.000000 184 -0.1581 -0.1581 -0.0000 0.0000
+ 0.000000 185 -0.0071 -0.0071 0.0000 0.0000
+ 0.000000 186 0.4073 0.4073 0.1702 0.1702
+ 0.000000 187 -0.4679 -0.4679 -0.1878 -0.1878
+ 0.000000 188 -0.0971 -0.0971 -0.0036 -0.0036
+ 0.000000 189 0.1486 0.1486 0.0000 0.0000
+ 0.000000 190 -0.2072 -0.2072 -0.0000 0.0000
+ 0.000000 191 -0.0145 -0.0145 -0.0000 0.0000
+ 0.000000 192 0.0478 0.0478 0.0000 0.0000
+ 0.000000 193 -0.0101 -0.0101 -0.0000 0.0000
+ 0.000000 194 -0.0226 -0.0226 0.0000 0.0000
+ 0.000000 195 0.0977 0.0977 0.0000 0.0000
+ 0.000000 196 -0.1254 -0.1254 -0.0000 0.0000
+ 0.000000 197 -0.0133 -0.0133 -0.0000 0.0000
+ 0.000000 198 0.2620 0.2620 0.0000 0.0000
+ 0.000000 199 -0.3188 -0.3188 -0.0000 0.0000
+ 0.000000 200 0.0718 0.0718 0.0000 0.0000
+ 0.000000 201 0.1032 0.1032 0.0000 0.0000
+ 0.000000 202 -0.1908 -0.1908 -0.0000 0.0000
+ 0.000000 203 -0.0142 -0.0142 -0.0000 0.0000
+ 0.000000 204 0.0292 0.0292 0.0000 0.0000
+ 0.000000 205 -0.0736 -0.0736 -0.0000 0.0000
+ 0.000000 206 0.0124 0.0124 0.0000 0.0000
+ 0.000000 207 0.0715 0.0715 0.0000 0.0000
+ 0.000000 208 0.0641 0.0641 0.0000 0.0000
+ 0.000000 209 0.0125 0.0125 -0.0000 0.0000
+ 0.000000 210 0.1531 0.1531 0.0000 0.0000
+ 0.000000 211 0.1179 0.1179 0.0000 0.0000
+ 0.000000 212 0.0142 0.0142 0.0000 0.0000
+ 0.000000 213 0.4328 0.4328 0.0612 0.0612
+ 0.000000 214 0.3977 0.3977 0.0596 0.0596
+ 0.000000 215 0.0449 0.0449 -0.0052 -0.0052
+ 0.000000 216 0.1509 0.1509 0.0000 0.0000
+ 0.000000 217 0.1543 0.1543 0.0000 0.0000
+ 0.000000 218 -0.0050 -0.0050 -0.0000 0.0000
+ 0.000000 219 27.2276 27.2276 4.0959 4.0959
+ 0.000000 220 -2.7210 6.0024 -0.5727 1.8363
+ 0.000000 221 -0.0063 -0.4066 -0.0506 -0.8411
+ 0.000000 222 -2.7210 6.0496 -0.5727 1.5273
+ 0.000000 223 21.2405 21.2406 3.3478 3.3478
+ 0.000000 224 -0.2061 1.0111 -0.1358 1.2141
+ 0.000000 225 -0.0063 -2.2624 -0.0506 -2.4472
+ 0.000000 226 -0.2061 -0.4108 -0.1358 -0.4293
+ 0.000000 227 18.6484 18.6484 3.2887 3.2887
+ 0.050000 0 -1.0934 -1.0934 -0.8874 -0.8874
+ 0.050000 1 -0.2438 -0.2438 -0.0471 -0.0471
+ 0.050000 2 0.0868 0.0868 -0.0453 -0.0453
+ 0.050000 3 0.7016 0.7016 0.9150 0.9150
+ 0.050000 4 -0.6333 -0.6333 -0.7489 -0.7489
+ 0.050000 5 0.0960 0.0960 -0.3982 -0.3982
+ 0.050000 6 0.3195 0.3195 0.1820 0.1820
+ 0.050000 7 -0.1363 -0.1363 -0.1547 -0.1547
+ 0.050000 8 0.2525 0.2525 0.0424 0.0424
+ 0.050000 9 -1.0638 -1.0638 -0.1625 -0.1625
+ 0.050000 10 -0.1283 -0.1283 -0.1267 -0.1267
+ 0.050000 11 0.0548 0.0548 0.1733 0.1733
+ 0.050000 12 -0.6583 -2.0868 -0.4109 -0.4109
+ 0.050000 13 -0.2239 -1.6525 -0.1595 -0.1595
+ 0.050000 14 -0.0668 -1.4954 -0.2072 -0.2072
+ 0.050000 15 -0.0009 -0.0009 0.0245 0.0245
+ 0.050000 16 -0.9168 -0.9168 -0.5182 -0.5182
+ 0.050000 17 -0.2318 -0.2318 -0.0680 -0.0680
+ 0.050000 18 0.2980 0.2980 -0.1280 -0.1280
+ 0.050000 19 -0.2101 -0.2101 -0.1369 -0.1369
+ 0.050000 20 -0.1199 -0.1199 -0.0508 -0.0508
+ 0.050000 21 -1.0721 -1.0721 -0.5740 -0.5740
+ 0.050000 22 -0.2186 -0.2186 -0.2229 -0.2229
+ 0.050000 23 -0.1215 -0.1215 -0.1278 -0.1278
+ 0.050000 24 -0.7472 -0.7472 -0.8543 -0.8543
+ 0.050000 25 -0.2345 -0.2345 0.3227 0.3227
+ 0.050000 26 0.0407 0.0407 -0.0700 -0.0700
+ 0.050000 27 -0.0156 -0.0156 0.2246 0.2246
+ 0.050000 28 -0.8181 -0.8181 -0.3358 -0.3358
+ 0.050000 29 0.0940 0.0940 0.2708 0.2708
+ 0.050000 30 -0.0594 -0.0594 0.0000 0.0000
+ 0.050000 31 0.3444 0.3444 0.0000 0.0000
+ 0.050000 32 -0.0448 -0.0448 -0.0000 -0.0000
+ 0.050000 33 -0.2816 -0.2816 -0.0438 -0.0438
+ 0.050000 34 0.9458 0.9458 0.6336 0.6336
+ 0.050000 35 -0.1242 -0.1242 -0.2983 -0.2983
+ 0.050000 36 0.1905 0.1905 0.0526 0.0526
+ 0.050000 37 0.8189 0.8189 0.1478 0.1478
+ 0.050000 38 -0.0887 -0.0887 0.0294 0.0294
+ 0.050000 39 0.0536 0.0536 -0.0000 -0.0000
+ 0.050000 40 0.2021 0.2021 0.0000 0.0000
+ 0.050000 41 0.0165 0.0165 -0.0000 0.0000
+ 0.050000 42 -0.0826 -0.0826 -0.0000 -0.0000
+ 0.050000 43 0.2674 0.2674 0.0000 0.0000
+ 0.050000 44 0.0435 0.0435 0.0000 0.0000
+ 0.050000 45 -0.2636 -0.2636 -0.0109 -0.0109
+ 0.050000 46 0.6898 0.6898 0.1701 0.1701
+ 0.050000 47 -0.0732 -0.0732 -0.0976 -0.0976
+ 0.050000 48 0.2214 0.2214 0.1489 0.1489
+ 0.050000 49 0.7622 0.7622 0.4011 0.4011
+ 0.050000 50 0.0586 0.0586 -0.0656 -0.0656
+ 0.050000 51 -0.8572 -0.8572 -0.9778 -0.9778
+ 0.050000 52 0.3873 0.3873 0.3060 0.3060
+ 0.050000 53 0.2269 0.2269 0.5569 0.5569
+ 0.050000 54 -0.3627 -0.3627 -0.0004 -0.0004
+ 0.050000 55 0.1164 0.1164 0.0000 0.0000
+ 0.050000 56 0.0013 0.0013 -0.0001 -0.0001
+ 0.050000 57 -0.1303 -0.1303 -0.0000 -0.0000
+ 0.050000 58 -0.0751 -0.0751 0.0000 0.0000
+ 0.050000 59 0.0714 0.0714 0.0000 0.0000
+ 0.050000 60 -0.8990 -0.8990 -0.3022 -0.3022
+ 0.050000 61 -0.2451 -0.2451 -0.1545 -0.1545
+ 0.050000 62 0.0370 0.0370 -0.0162 -0.0162
+ 0.050000 63 0.6143 -0.8143 0.3588 0.3588
+ 0.050000 64 0.5283 -0.9003 0.4933 0.4933
+ 0.050000 65 -0.0909 -1.5195 -0.0008 -0.0008
+ 0.050000 66 -0.0883 -0.0883 -0.0000 0.0000
+ 0.050000 67 -0.1527 -0.1527 -0.0000 0.0000
+ 0.050000 68 0.0137 0.0137 0.0000 0.0000
+ 0.050000 69 -0.0373 -0.0373 -0.0000 0.0000
+ 0.050000 70 -0.1058 -0.1058 -0.0000 0.0000
+ 0.050000 71 0.0271 0.0271 0.0000 0.0000
+ 0.050000 72 -0.1530 -0.1530 -0.0000 0.0000
+ 0.050000 73 -0.1788 -0.1788 -0.0000 0.0000
+ 0.050000 74 0.0157 0.0157 -0.0000 0.0000
+ 0.050000 75 -0.4110 -0.4110 -0.0415 -0.0415
+ 0.050000 76 -0.4371 -0.4371 -0.0448 -0.0448
+ 0.050000 77 -0.0741 -0.0741 -0.0044 -0.0044
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index 0000000000000000000000000000000000000000..5a4bede353d53adb2bd1a204fa085d35de356bb9
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diff --git a/regtest/rt-mpi1/ff.3.reference b/regtest/rt-mpi1/ff.3.reference
new file mode 100644
index 0000000000000000000000000000000000000000..5a4bede353d53adb2bd1a204fa085d35de356bb9
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+X 0.420893 0.458706 -0.017342
+X 0.174304 0.253516 -0.040003
+X 0.439838 0.901173 0.002003
+X 3.836307 4.689714 0.764603
+X 0.203675 0.303115 0.122144
+X 0.096312 0.122463 0.024032
+X 0.164951 0.211318 0.100544
+X 0.755700 1.030282 0.286216
+X 0.404852 0.338424 -0.212551
+X 0.030321 0.053952 -0.001248
+X 0.181053 0.179737 -0.135579
+X 0.353410 -0.491023 -0.054866
+X 0.130537 -0.226885 -0.005780
+X 0.352584 -0.393885 -0.176568
+X 5.036851 -8.455230 -1.371308
+X 0.290583 -0.672523 0.140344
+X 0.031158 -0.149774 0.005085
+X 0.815278 -0.850888 0.221127
+X 3.667827 -4.595975 0.421219
+X 0.313659 -0.465244 0.010178
+X 0.053025 -0.103669 -0.015993
+X 0.098820 -0.270354 0.020839
+X 4.642436 -3.814640 -0.518415
+X -2.874229 -0.559375 -0.092211
+X -18.807969 -9.974039 2.628546
+X -19.479206 9.923211 -10.040469
+X -4.807497 0.770135 0.178802
+X -1.817431 -0.499206 -0.011280
+X -18.416870 -12.301402 -4.711012
+X -22.020062 7.321810 -2.510624
+X -0.575727 0.287584 0.089748
+X -5.338358 0.803217 0.588120
+X -19.047534 -5.586692 2.860003
+X -9.989089 11.552803 8.325955
+X -0.911130 0.613179 0.048538
+X -0.542372 0.491894 -0.233447
+X -6.378605 8.058473 -0.002831
+X -0.292467 0.381693 -0.160179
+X -0.137350 0.226828 -0.012085
+X -0.870734 0.696458 -0.036186
+X -5.654711 7.534722 1.575043
+X -0.492655 0.942545 0.036620
+X -0.134065 0.159693 0.026566
+X -0.234554 0.271215 0.076334
+X -1.082856 1.474077 -0.739163
+X -0.211545 0.289748 0.131901
+X -0.044304 0.021818 -0.017092
+X -0.120536 -0.128007 0.006260
+X -0.247933 -0.275923 0.043024
+X -3.758017 -4.760025 0.295407
+X -0.407012 -0.468710 0.027806
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
diff --git a/regtest/rt-mpi1/plumed.dat b/regtest/rt-mpi1/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..b15f5183554f7c7644a689bbda131317901c34b1
--- /dev/null
+++ b/regtest/rt-mpi1/plumed.dat
@@ -0,0 +1,23 @@
+g1: GROUP ATOMS=1-10
+g2: GROUP ATOMS=30-40,5
+c1: COM ATOMS=g1
+c2: COM ATOMS=g2
+
+c: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH=(SPLINE R_0=1.0)
+cexp: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH=(EXP R_0=0.7)
+cexpn: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH=(EXP R_0=0.7) NUMERICAL_DERIVATIVES
+cgaus: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH=(GAUSSIAN R_0=0.2 D_0=0.6)
+cgausn: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH=(GAUSSIAN R_0=0.2 D_0=0.6) NUMERICAL_DERIVATIVES
+
+DUMPDERIVATIVES ARG=cexp,cexpn,cgaus,cgausn FILE=deriv FMT=%8.4f
+
+RESTRAINT ARG=c AT=15 KAPPA=5.0
+
+PRINT ...
+ STRIDE=1
+ ARG=*
+ FILE=COLVAR FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/src/CLToolDriver.cpp b/src/CLToolDriver.cpp
index dde7dc833ac31755135d88bbae96011eceefe29e..5b6ee620c97c0d15c0db7abd7c79219d3a78f599 100644
--- a/src/CLToolDriver.cpp
+++ b/src/CLToolDriver.cpp
@@ -3,6 +3,7 @@
#include "Tools.h"
#include "Plumed.h"
#include "PlumedCommunicator.h"
+#include "Random.h"
#include <cstdio>
#include <string>
#include <vector>
@@ -48,6 +49,8 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
unsigned stride(1);
bool printhelp=false;
bool printhelpdebug=false;
+ bool debug_dd=false;
+ bool debug_pd=false;
// Start parsing options
string prefix("");
@@ -69,6 +72,10 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
delete cl;
return ret;
}
+ } else if(a=="--debug-pd"){
+ debug_pd=true;
+ } else if(a=="--debug-dd"){
+ debug_dd=true;
} else if(a.find("--plumed=")==0){
a.erase(0,a.find("=")+1);
plumedFile=a;
@@ -130,10 +137,15 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
fprintf(out,"%s",
"Additional options for debug (only to be used in regtest):\n"
" [--debug-float] : turns on the single precision version (to check float interface)\n"
+ " [--debug-dd] : use a fake domain decomposition\n"
+ " [--debug-pd] : use a fake particle decomposition\n"
);
return 0;
}
+ if(debug_dd) plumed_merror("debug_dd not yet implemented");
+ plumed_massert(!(debug_dd&debug_pd),"cannot use debug-dd and debug-pd at the same time");
+ if(debug_pd) plumed_massert(PlumedCommunicator::initialized(),"needs mpi for debug-pd");
if(trajectoryFile.length()==0){
string msg="ERROR: please specify a trajectory";
@@ -167,10 +179,17 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
std::vector<real> cell;
std::vector<real> virial;
+// variables to test particle decomposition
+ int pd_nlocal;
+ int pd_start;
+// random stream to choose decompositions
+ Random rnd;
+
while(Tools::getline(fp,line)){
int natoms;
bool ok;
+ bool first_step=false;
sscanf(line.c_str(),"%d",&natoms);
if(checknatoms==0){
checknatoms=natoms;
@@ -181,6 +200,9 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
p.cmd("setPlumedDat",plumedFile.c_str());
p.cmd("setLog",out);
p.cmd("init");
+ pd_nlocal=natoms;
+ pd_start=0;
+ first_step=true;
}
plumed_massert(checknatoms==natoms,"number of atom changed");
@@ -190,6 +212,30 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
cell.assign(9,real(0.0));
virial.assign(9,real(0.0));
+ if(debug_pd && ( first_step || rnd.U01()>0.5)){
+ int npe=pc.Get_size();
+ vector<int> loc(npe,0);
+ vector<int> start(npe,0);
+ for(int i=0;i<npe-1;i++){
+ int cc=(natoms*2*rnd.U01())/npe;
+ if(start[i]+cc>natoms) cc=natoms-start[i];
+ loc[i]=cc;
+ start[i+1]=start[i]+loc[i];
+ }
+ loc[npe-1]=natoms-start[npe-1];
+ pc.Bcast(&loc[0],npe,0);
+ pc.Bcast(&start[0],npe,0);
+ pd_nlocal=loc[pc.Get_rank()];
+ pd_start=start[pc.Get_rank()];
+ if(pc.Get_rank()==0){
+ fprintf(out,"\nDRIVER: Reassigning particle decomposition\n");
+ fprintf(out,"DRIVER: "); for(int i=0;i<npe;i++) fprintf(out,"%d ",loc[i]); printf("\n");
+ fprintf(out,"DRIVER: "); for(int i=0;i<npe;i++) fprintf(out,"%d ",start[i]); printf("\n");
+ }
+ p.cmd("setAtomsNlocal",&pd_nlocal);
+ p.cmd("setAtomsContiguous",&pd_start);
+ }
+
ok=Tools::getline(fp,line);
plumed_massert(ok,"premature end of file");
@@ -211,14 +257,16 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
char dummy[1000];
double cc[3];
std::sscanf(line.c_str(),"%s %lf %lf %lf",dummy,&cc[0],&cc[1],&cc[2]);
- coordinates[3*i]=real(cc[0]);
- coordinates[3*i+1]=real(cc[1]);
- coordinates[3*i+2]=real(cc[2]);
+ if(!debug_pd || ( i>=pd_start && i<pd_start+pd_nlocal) ){
+ coordinates[3*i]=real(cc[0]);
+ coordinates[3*i+1]=real(cc[1]);
+ coordinates[3*i+2]=real(cc[2]);
+ }
}
- p.cmd("setForces",&forces[0]);
- p.cmd("setPositions",&coordinates[0]);
- p.cmd("setMasses",&masses[0]);
+ p.cmd("setForces",&forces[3*pd_start]);
+ p.cmd("setPositions",&coordinates[3*pd_start]);
+ p.cmd("setMasses",&masses[3*pd_start]);
p.cmd("setBox",&cell[0]);
p.cmd("setVirial",&virial[0]);
p.cmd("setStep",&step);
@@ -226,6 +274,7 @@ int CLToolDriver<real>::main(int argc,char**argv,FILE*in,FILE*out,PlumedCommunic
// this is necessary as only processor zero is adding to the virial:
pc.Bcast(&virial[0],9,0);
+ if(debug_pd) pc.Sum(&forces[0],natoms*3);
if(fp_forces){
fprintf(fp_forces,"%d\n",natoms);