diff --git a/regtest/rt10-mpi/COLVAR.reference b/regtest/rt10-mpi/COLVAR.reference
index d9b5a49b617d8f2bbe2b7ea2c0a5306588f3b3fb..7504a6077aaf93e5b0e56fe050a85827d094b8f1 100644
--- a/regtest/rt10-mpi/COLVAR.reference
+++ b/regtest/rt10-mpi/COLVAR.reference
@@ -1,6 +1,6 @@
#! FIELDS time mu1 vol md.bias
0.000000 1.163 127.933 0.000
- 0.050000 1.131 127.933 0.950
- 0.100000 1.098 127.933 1.759
- 0.150000 1.080 127.933 2.578
- 0.200000 1.087 127.933 3.651
+ 0.050000 1.131 127.933 0.000
+ 0.100000 1.098 127.933 0.948
+ 0.150000 1.080 127.933 1.866
+ 0.200000 1.087 127.933 2.901
diff --git a/regtest/rt10-mpi/HILLS.reference b/regtest/rt10-mpi/HILLS.reference
index b64cc24463e4cf7508dd73de432d9c15a9a86970..02cc0bd9a167a21972835abce12a5d5ba32c0014 100644
--- a/regtest/rt10-mpi/HILLS.reference
+++ b/regtest/rt10-mpi/HILLS.reference
@@ -1,7 +1,6 @@
#! FIELDS time mu1 vol sigma_mu1 sigma_vol height biasf
#! SET multivariate false
- 0 1.162646040831079 127.932640011072 0.1 0.2 1 1
- 0.05 1.130546273059004 127.932640011072 0.1 0.2 1 1
- 0.1 1.097928292824707 127.932640011072 0.1 0.2 1 1
- 0.15 1.080244153391634 127.932640011072 0.1 0.2 1 1
- 0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
+ 0.050000 1.130546 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.100000 1.097928 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.150000 1.080244 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.200000 1.086855 127.932640 0.100000 0.200000 1.000000 1.000000
diff --git a/regtest/rt10-mpi/forces.0.reference b/regtest/rt10-mpi/forces.0.reference
index 6aa58604076185752396848e0c810efd560f8a2e..0f6df3cbbd41c5c7f6d18daa3a1004ccd40f4bb6 100644
--- a/regtest/rt10-mpi/forces.0.reference
+++ b/regtest/rt10-mpi/forces.0.reference
@@ -109,8 +109,9 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 1.638054 0.000271 1.808470
-X 2.101762 0.027021 -2.208387
+ 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
@@ -119,7 +120,6 @@ 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 -2.101762 -0.027021 2.208387
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -219,8 +219,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 4.042953 0.006377 5.109348
-X 5.542322 -0.220112 -6.230532
+ 1.498973 0.002364 1.894352
+X 2.054883 -0.081609 -2.310045
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -229,7 +229,7 @@ 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 -5.542322 0.220112 6.230532
+X -2.054883 0.081609 2.310045
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -329,8 +329,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 5.105457 0.066644 7.835592
-X 7.543893 -0.861902 -9.345749
+ 2.617465 0.034167 4.017150
+X 3.867602 -0.441880 -4.791378
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -339,7 +339,7 @@ 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 -7.543893 0.861902 9.345749
+X -3.867602 0.441880 4.791378
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -439,8 +439,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 3.594713 0.120538 7.261337
-X 5.779554 -1.058339 -8.214299
+ 1.570522 0.052663 3.172461
+X 2.525074 -0.462386 -3.588808
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -449,7 +449,7 @@ 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 -5.779554 1.058339 8.214299
+X -2.525074 0.462386 3.588808
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/rt10-mpi/forces.1.reference b/regtest/rt10-mpi/forces.1.reference
index 6aa58604076185752396848e0c810efd560f8a2e..0f6df3cbbd41c5c7f6d18daa3a1004ccd40f4bb6 100644
--- a/regtest/rt10-mpi/forces.1.reference
+++ b/regtest/rt10-mpi/forces.1.reference
@@ -109,8 +109,9 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 1.638054 0.000271 1.808470
-X 2.101762 0.027021 -2.208387
+ 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
@@ -119,7 +120,6 @@ 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 -2.101762 -0.027021 2.208387
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -219,8 +219,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 4.042953 0.006377 5.109348
-X 5.542322 -0.220112 -6.230532
+ 1.498973 0.002364 1.894352
+X 2.054883 -0.081609 -2.310045
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -229,7 +229,7 @@ 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 -5.542322 0.220112 6.230532
+X -2.054883 0.081609 2.310045
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -329,8 +329,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 5.105457 0.066644 7.835592
-X 7.543893 -0.861902 -9.345749
+ 2.617465 0.034167 4.017150
+X 3.867602 -0.441880 -4.791378
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -339,7 +339,7 @@ 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 -7.543893 0.861902 9.345749
+X -3.867602 0.441880 4.791378
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -439,8 +439,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 3.594713 0.120538 7.261337
-X 5.779554 -1.058339 -8.214299
+ 1.570522 0.052663 3.172461
+X 2.525074 -0.462386 -3.588808
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -449,7 +449,7 @@ 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 -5.779554 1.058339 8.214299
+X -2.525074 0.462386 3.588808
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/rt10-mpi/plumed.dat b/regtest/rt10-mpi/plumed.dat
index 35c22198e6dae9f06cbbb3614509fad03fed3edc..ebde2b3ad545381b2ec56d5450d712200623fa1f 100644
--- a/regtest/rt10-mpi/plumed.dat
+++ b/regtest/rt10-mpi/plumed.dat
@@ -1,7 +1,7 @@
mu1: DISTANCE ATOMS=1,10
vol: VOLUME
-METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md
+METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md FMT=%14.6f
PRINT ...
STRIDE=1
diff --git a/regtest/rt10-restart/HILLS.reference b/regtest/rt10-restart/HILLS.reference
index df5a9f3dca322a036f8f9d936ea5f834f65b54e2..e1d4b5d7818cf251c61e0ad2a6204d11d48e2304 100644
--- a/regtest/rt10-restart/HILLS.reference
+++ b/regtest/rt10-restart/HILLS.reference
@@ -7,7 +7,7 @@
0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
#! FIELDS time mu1 vol sigma_mu1 sigma_vol height biasf
#! SET multivariate false
- 0.05 1.130546273059004 127.932640011072 0.1 0.2 1 1
- 0.1 1.097928292824707 127.932640011072 0.1 0.2 1 1
- 0.15 1.080244153391634 127.932640011072 0.1 0.2 1 1
- 0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
+ 0.050000 1.130546 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.100000 1.097928 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.150000 1.080244 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.200000 1.086855 127.932640 0.100000 0.200000 1.000000 1.000000
diff --git a/regtest/rt10-restart/plumed.dat b/regtest/rt10-restart/plumed.dat
index ceaf41d5d2e7c4752eb201fc4d0f25a439b30e58..f65aa3fd23aae46c5355b5e1ff7b750dbedafc5c 100644
--- a/regtest/rt10-restart/plumed.dat
+++ b/regtest/rt10-restart/plumed.dat
@@ -2,7 +2,7 @@ RESTART
mu1: DISTANCE ATOMS=1,10
vol: VOLUME
-METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md
+METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md FMT=%14.6f
PRINT ...
STRIDE=1
diff --git a/regtest/rt10/HILLS.reference b/regtest/rt10/HILLS.reference
index ddf3a9e63e174568471b025ef5e0d3942be8ac9f..02cc0bd9a167a21972835abce12a5d5ba32c0014 100644
--- a/regtest/rt10/HILLS.reference
+++ b/regtest/rt10/HILLS.reference
@@ -1,6 +1,6 @@
#! FIELDS time mu1 vol sigma_mu1 sigma_vol height biasf
#! SET multivariate false
- 0.05 1.130546273059004 127.932640011072 0.1 0.2 1 1
- 0.1 1.097928292824707 127.932640011072 0.1 0.2 1 1
- 0.15 1.080244153391634 127.932640011072 0.1 0.2 1 1
- 0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
+ 0.050000 1.130546 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.100000 1.097928 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.150000 1.080244 127.932640 0.100000 0.200000 1.000000 1.000000
+ 0.200000 1.086855 127.932640 0.100000 0.200000 1.000000 1.000000
diff --git a/regtest/rt10/plumed.dat b/regtest/rt10/plumed.dat
index 35c22198e6dae9f06cbbb3614509fad03fed3edc..ebde2b3ad545381b2ec56d5450d712200623fa1f 100644
--- a/regtest/rt10/plumed.dat
+++ b/regtest/rt10/plumed.dat
@@ -1,7 +1,7 @@
mu1: DISTANCE ATOMS=1,10
vol: VOLUME
-METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md
+METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md FMT=%14.6f
PRINT ...
STRIDE=1
diff --git a/regtest/rt11-mpi/COLVAR.reference b/regtest/rt11-mpi/COLVAR.reference
index d038a56db15acba45ade5e965ba4516fba2155ab..d526b2413b220075d72d9225c95cc93b57c88f4d 100644
--- a/regtest/rt11-mpi/COLVAR.reference
+++ b/regtest/rt11-mpi/COLVAR.reference
@@ -1,6 +1,6 @@
#! FIELDS time d1 vol md.bias
0.000000 1.163 127.933 0.000
- 0.050000 1.131 127.933 0.949
- 0.100000 1.098 127.933 1.719
- 0.150000 1.080 127.933 2.468
- 0.200000 1.087 127.933 3.435
+ 0.050000 1.131 127.933 0.000
+ 0.100000 1.098 127.933 0.948
+ 0.150000 1.080 127.933 1.824
+ 0.200000 1.087 127.933 2.781
diff --git a/regtest/rt11-mpi/HILLS.reference b/regtest/rt11-mpi/HILLS.reference
index 6d6dfc5cd9668ae4694dea1573d9d21549dc4474..c7916b811f55e77097aaa2d1267d811ed7fab241 100644
--- a/regtest/rt11-mpi/HILLS.reference
+++ b/regtest/rt11-mpi/HILLS.reference
@@ -1,7 +1,6 @@
#! FIELDS time d1 vol sigma_d1 sigma_vol height biasf
#! SET multivariate false
- 0 1.162646040831079 127.932640011072 0.1 0.2 1.111111111111111 10
- 0.05 1.130546273059004 127.932640011072 0.1 0.2 1.065099172242622 10
- 0.1 1.097928292824707 127.932640011072 0.1 0.2 1.029189249157886 10
- 0.15 1.080244153391634 127.932640011072 0.1 0.2 0.9954423252507112 10
- 0.2 1.086854650075657 127.932640011072 0.1 0.2 0.9534672200896532 10
+ 0.050000 1.130546 127.932640 0.100000 0.200000 1.111111 10.000000
+ 0.100000 1.097928 127.932640 0.100000 0.200000 1.065174 10.000000
+ 0.150000 1.080244 127.932640 0.100000 0.200000 1.024390 10.000000
+ 0.200000 1.086855 127.932640 0.100000 0.200000 0.981665 10.000000
diff --git a/regtest/rt11-mpi/forces.0.reference b/regtest/rt11-mpi/forces.0.reference
index b04e0302600193b77f810ff18a2f339d1e004eef..bfa86a4fd2d71982aabfef26b42d4c5b70ef9f39 100644
--- a/regtest/rt11-mpi/forces.0.reference
+++ b/regtest/rt11-mpi/forces.0.reference
@@ -109,8 +109,9 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 1.626689 -0.010586 1.797052
-X 2.101110 0.027013 -2.207702
+ 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
@@ -119,7 +120,6 @@ 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 -2.101110 -0.027013 2.207702
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -219,8 +219,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 3.960245 -0.013384 5.010011
-X 5.455894 -0.216680 -6.133373
+ 1.488048 -0.008475 1.883404
+X 2.054765 -0.081605 -2.309912
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -229,7 +229,7 @@ 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 -5.455894 0.216680 6.133373
+X -2.054765 0.081605 2.309912
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -329,8 +329,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 4.943026 0.036672 7.601393
-X 7.345582 -0.839245 -9.100071
+ 2.564989 0.012893 3.947768
+X 3.820888 -0.436543 -4.733505
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -339,7 +339,7 @@ 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 -7.345582 0.839245 9.100071
+X -3.820888 0.436543 4.733505
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -439,8 +439,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 3.489935 0.079062 7.089751
-X 5.674247 -1.039055 -8.064629
+ 1.539029 0.020875 3.141279
+X 2.525564 -0.462475 -3.589505
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -449,7 +449,7 @@ 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 -5.674247 1.039055 8.064629
+X -2.525564 0.462475 3.589505
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/rt11-mpi/forces.1.reference b/regtest/rt11-mpi/forces.1.reference
index b04e0302600193b77f810ff18a2f339d1e004eef..bfa86a4fd2d71982aabfef26b42d4c5b70ef9f39 100644
--- a/regtest/rt11-mpi/forces.1.reference
+++ b/regtest/rt11-mpi/forces.1.reference
@@ -109,8 +109,9 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 1.626689 -0.010586 1.797052
-X 2.101110 0.027013 -2.207702
+ 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
@@ -119,7 +120,6 @@ 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 -2.101110 -0.027013 2.207702
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -219,8 +219,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 3.960245 -0.013384 5.010011
-X 5.455894 -0.216680 -6.133373
+ 1.488048 -0.008475 1.883404
+X 2.054765 -0.081605 -2.309912
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -229,7 +229,7 @@ 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 -5.455894 0.216680 6.133373
+X -2.054765 0.081605 2.309912
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -329,8 +329,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 4.943026 0.036672 7.601393
-X 7.345582 -0.839245 -9.100071
+ 2.564989 0.012893 3.947768
+X 3.820888 -0.436543 -4.733505
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -339,7 +339,7 @@ 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 -7.345582 0.839245 9.100071
+X -3.820888 0.436543 4.733505
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -439,8 +439,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
- 3.489935 0.079062 7.089751
-X 5.674247 -1.039055 -8.064629
+ 1.539029 0.020875 3.141279
+X 2.525564 -0.462475 -3.589505
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -449,7 +449,7 @@ 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 -5.674247 1.039055 8.064629
+X -2.525564 0.462475 3.589505
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/rt11-mpi/plumed.dat b/regtest/rt11-mpi/plumed.dat
index d6b219e74733158915642ea22ab0202486a38a4a..6b8f1d964dfb8063a9e1819e3823c96be119a387 100644
--- a/regtest/rt11-mpi/plumed.dat
+++ b/regtest/rt11-mpi/plumed.dat
@@ -1,7 +1,7 @@
d1: DISTANCE ATOMS=1,10
vol: VOLUME
-METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100
+METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f
PRINT ...
STRIDE=1
diff --git a/regtest/rt11/HILLS.reference b/regtest/rt11/HILLS.reference
index 2c699aa1999cc9a96202cb5680d374c8cff2545a..c7916b811f55e77097aaa2d1267d811ed7fab241 100644
--- a/regtest/rt11/HILLS.reference
+++ b/regtest/rt11/HILLS.reference
@@ -1,6 +1,6 @@
#! FIELDS time d1 vol sigma_d1 sigma_vol height biasf
#! SET multivariate false
- 0.05 1.130546273059004 127.932640011072 0.1 0.2 1.111111111111111 10
- 0.1 1.097928292824707 127.932640011072 0.1 0.2 1.065174260458566 10
- 0.15 1.080244153391634 127.932640011072 0.1 0.2 1.024390181269172 10
- 0.2 1.086854650075657 127.932640011072 0.1 0.2 0.9816652626232401 10
+ 0.050000 1.130546 127.932640 0.100000 0.200000 1.111111 10.000000
+ 0.100000 1.097928 127.932640 0.100000 0.200000 1.065174 10.000000
+ 0.150000 1.080244 127.932640 0.100000 0.200000 1.024390 10.000000
+ 0.200000 1.086855 127.932640 0.100000 0.200000 0.981665 10.000000
diff --git a/regtest/rt11/plumed.dat b/regtest/rt11/plumed.dat
index d6b219e74733158915642ea22ab0202486a38a4a..6b8f1d964dfb8063a9e1819e3823c96be119a387 100644
--- a/regtest/rt11/plumed.dat
+++ b/regtest/rt11/plumed.dat
@@ -1,7 +1,7 @@
d1: DISTANCE ATOMS=1,10
vol: VOLUME
-METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100
+METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f
PRINT ...
STRIDE=1
diff --git a/regtest/rt31/HILLS.reference b/regtest/rt31/HILLS.reference
index bebe8daae0fa630e0cf04c16ffde6df6ca1e51a5..d4206a5ecf991dbf31eb6700145af393d4426cfd 100644
--- a/regtest/rt31/HILLS.reference
+++ b/regtest/rt31/HILLS.reference
@@ -4,14 +4,14 @@
#! SET max_t1 pi
#! SET min_t2 -pi
#! SET max_t2 pi
- 0.05 -3.083261300014765 -3.024982280130822 0.3068765374446373 0.1317156819534852 0.2219038336879245 1 1
- 0.1 -3.068159974124374 -2.840724239954784 0.3273752284905043 0.1287946985205632 0.2191728672385122 1 1
- 0.15 -3.040634447344844 -3.001399224210649 0.309012487480437 0.1368894742549938 0.2128896103566548 1 1
- 0.2 -3.085485424299153 -3.048472374414181 0.312030154944296 0.1369706721914347 0.2146164336102369 1 1
- 0.25 -3.102321573753832 3.033460965705072 0.3107788468383018 0.1355310104840249 0.2100200249057109 1 1
- 0.3 3.068176644482511 -2.954097708713826 0.2875605380481934 0.1285158240590685 0.1985684006304812 1 1
- 0.35 2.967036219353802 2.833197690878928 0.3036270845480871 0.1282463447576107 0.203873623452256 1 1
- 0.4 3.126411602927766 -2.930178200023739 0.314328841908631 0.1353785688455022 0.2122610191413208 1 1
- 0.45 -3.114958785366576 3.085118956120171 0.3056075480858189 0.1265084850028464 0.2145894252982076 1 1
- 0.5 2.971974894171093 -3.038293528216732 0.3041333929431195 0.129670884404099 0.2177895007541573 1 1
- 0.55 -3.137597902359275 -3.047325071464987 0.2927564500621495 0.1294356748447308 0.196081564199542 1 1
+ 0.050000 -3.083261 -3.024982 0.306877 0.131716 0.221904 1.000000 1.000000
+ 0.100000 -3.068160 -2.840724 0.327375 0.128795 0.219173 1.000000 1.000000
+ 0.150000 -3.040634 -3.001399 0.309012 0.136889 0.212890 1.000000 1.000000
+ 0.200000 -3.085485 -3.048472 0.312030 0.136971 0.214616 1.000000 1.000000
+ 0.250000 -3.102322 3.033461 0.310779 0.135531 0.210020 1.000000 1.000000
+ 0.300000 3.068177 -2.954098 0.287561 0.128516 0.198568 1.000000 1.000000
+ 0.350000 2.967036 2.833198 0.303627 0.128246 0.203874 1.000000 1.000000
+ 0.400000 3.126412 -2.930178 0.314329 0.135379 0.212261 1.000000 1.000000
+ 0.450000 -3.114959 3.085119 0.305608 0.126508 0.214589 1.000000 1.000000
+ 0.500000 2.971975 -3.038294 0.304133 0.129671 0.217790 1.000000 1.000000
+ 0.550000 -3.137598 -3.047325 0.292756 0.129436 0.196082 1.000000 1.000000
diff --git a/regtest/rt31/plumed.dat b/regtest/rt31/plumed.dat
index 7b3cf503d64d85e803a47441affa8adffdf637fb..3308cba87753f58c48fe406c3a151fc98fed7e8a 100644
--- a/regtest/rt31/plumed.dat
+++ b/regtest/rt31/plumed.dat
@@ -1,4 +1,4 @@
TORSION ATOMS=2,5,6,7 LABEL=t1
TORSION ATOMS=5,6,7,9 LABEL=t2
PRINT ARG=t1,t2 STRIDE=1 FILE=colvar FMT=%8.4f
-METAD ARG=t1,t2 SIGMA=0.01 ADAPTIVE=GEOM HEIGHT=1.0 PACE=10 LABEL=md
+METAD ARG=t1,t2 SIGMA=0.01 ADAPTIVE=GEOM HEIGHT=1.0 PACE=10 LABEL=md FMT=%14.6f
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 49f8b6a36d1ba24b09c7d134996153d825dbdda3..f4be0260d8493916ff122b7896e6ea41143543da 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -152,6 +152,7 @@ private:
void finiteDifferenceGaussian(const vector<double>&, const Gaussian&);
vector<unsigned> getGaussianSupport(const Gaussian&);
bool scanOneHill(IFile *ifile, vector<Value> &v, vector<double> ¢er, vector<double> &sigma, double &height, bool &multivariate );
+ std::string fmt;
public:
MetaD(const ActionOptions&);
@@ -171,6 +172,7 @@ void MetaD::registerKeywords(Keywords& keys){
keys.add("compulsory","HEIGHT","the heights of the Gaussian hills");
keys.add("compulsory","PACE","the frequency for hill addition");
keys.add("compulsory","FILE","HILLS","a file in which the list of added hills is stored");
+ keys.add("optional","FMT","specify format for HILLS files (useful for decrease the number of digits in regtests)");
keys.add("optional","BIASFACTOR","use well tempered metadynamics and use this biasfactor. Please note you must also specify temp");
keys.add("optional","TEMP","the system temperature - this is only needed if you are doing well-tempered metadynamics");
keys.add("optional","GRID_MIN","the lower bounds for the grid");
@@ -232,6 +234,8 @@ isFirstStep(true)
// parse the sigma
parseVector("SIGMA",sigma0_);
+ parse("FMT",fmt);
+
// if you use normal sigma you need one sigma per argument
if (adaptive_==FlexibleBin::none){
if( sigma0_.size()!=getNumberOfArguments() ) error("number of arguments does not match number of SIGMA parameters");
@@ -363,6 +367,7 @@ isFirstStep(true)
hillsOfile_.link(*this);
if(plumed.getRestart()) hillsOfile_.open(ifilesnames[mw_id_],"aw");
else hillsOfile_.open(ifilesnames[mw_id_]);
+ if(fmt.length()>0) hillsOfile_.fmtField(fmt);
hillsOfile_.addConstantField("multivariate");
hillsOfile_.setHeavyFlush();
// output periodicities of variables