diff --git a/CHANGES/v2.0.txt b/CHANGES/v2.0.txt
index ad2e5cef9be2ee28e423278699cd4f809e0608ce..f0845dd334fda5718dd1767ea2343e703a332090 100644
--- a/CHANGES/v2.0.txt
+++ b/CHANGES/v2.0.txt
@@ -24,7 +24,7 @@ Version 2.0.1
-------------
For users:
-- Fixed a bug in \ref HISTOGRAM with REWEIGHT_BIAS. Reweighting was only done when also temperature-reweighing was enabled.
+- Fixed a bug in \ref HISTOGRAM with REWEIGHT_BIAS. Reweighting was only done when also temperature-reweighting was enabled.
- Fixed a bug that was sometime crashing code with domain decomposition and
non-dense simulation boxes (e.g. implicit solvent).
- Performance improvements for \ref GYRATION.
diff --git a/CHANGES/v2.1.txt b/CHANGES/v2.1.txt
index 5298580d78af133641c77b9aa7b71f3cbaa97dbb..040e4e703a7bb8bbcf461195b332e14d7aa6b2be 100644
--- a/CHANGES/v2.1.txt
+++ b/CHANGES/v2.1.txt
@@ -9,6 +9,8 @@ Includes all fixes in branch 2.0 (see \ref CHANGES-2-0) up to 2.0.1.
Changes from version 2.0 which are relevant for users:
- New configuration system based on autoconf (use ./configure from root directory)
+- Added WALKERS_MPI to \ref METAD, allowing to run multiple walkers in a mpi-based multi-replica framework.
+- Added ACCELERATION to \ref METAD, allowing to calculate on the fly the Metadynamics acceleration factor.
- Added option PRECISION to set number of digits in \ref DUMPATOMS.
- Added NDX_FILE and NDX_GROUP to action \ref GROUP, allowing to import atom lists from ndx files.
- Several optimizations in the following actions: \ref WHOLEMOLECULES, ...
diff --git a/regtest/basic/rt-mpi6/HILLS_multi.0.reference b/regtest/basic/rt-mpi6/HILLS_multi.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2092e8760aec70f3093c8996de206a96f6927a09
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_multi.0.reference
@@ -0,0 +1,14 @@
+#! FIELDS time c d sigma_c sigma_d height biasf
+#! SET multivariate false
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_multi.1.reference b/regtest/basic/rt-mpi6/HILLS_multi.1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2092e8760aec70f3093c8996de206a96f6927a09
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_multi.1.reference
@@ -0,0 +1,14 @@
+#! FIELDS time c d sigma_c sigma_d height biasf
+#! SET multivariate false
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_multi.2.reference b/regtest/basic/rt-mpi6/HILLS_multi.2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2092e8760aec70f3093c8996de206a96f6927a09
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_multi.2.reference
@@ -0,0 +1,14 @@
+#! FIELDS time c d sigma_c sigma_d height biasf
+#! SET multivariate false
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_multi_a.0.reference b/regtest/basic/rt-mpi6/HILLS_multi_a.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..98ae5effb63bbd3e65c2ffbdee401959e1205731
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_multi_a.0.reference
@@ -0,0 +1,14 @@
+#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
+#! SET multivariate true
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_multi_a.1.reference b/regtest/basic/rt-mpi6/HILLS_multi_a.1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..98ae5effb63bbd3e65c2ffbdee401959e1205731
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_multi_a.1.reference
@@ -0,0 +1,14 @@
+#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
+#! SET multivariate true
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_multi_a.2.reference b/regtest/basic/rt-mpi6/HILLS_multi_a.2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..98ae5effb63bbd3e65c2ffbdee401959e1205731
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_multi_a.2.reference
@@ -0,0 +1,14 @@
+#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
+#! SET multivariate true
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_single.0.reference b/regtest/basic/rt-mpi6/HILLS_single.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..ab4025be912600b787479febd5ec01f34f07f9c3
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_single.0.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c d sigma_c sigma_d height biasf
+#! SET multivariate false
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_single.1.reference b/regtest/basic/rt-mpi6/HILLS_single.1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f0fcd361e41759bc8a04198949ffac62e8d895be
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_single.1.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c d sigma_c sigma_d height biasf
+#! SET multivariate false
+ 0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_single.2.reference b/regtest/basic/rt-mpi6/HILLS_single.2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..46d469f849837305ac198fa2b28c5b75f721c116
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_single.2.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c d sigma_c sigma_d height biasf
+#! SET multivariate false
+ 0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_single_a.0.reference b/regtest/basic/rt-mpi6/HILLS_single_a.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..3f0a76a5a19d85d6d25740493c50d23832801574
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_single_a.0.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
+#! SET multivariate true
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
+ 0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
+ 0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_single_a.1.reference b/regtest/basic/rt-mpi6/HILLS_single_a.1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4bae414f06390fd76aeb656f6c034e546fe1774c
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_single_a.1.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
+#! SET multivariate true
+ 0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/HILLS_single_a.2.reference b/regtest/basic/rt-mpi6/HILLS_single_a.2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..73d6c6137cb94e1b4b938b3e7584475441b7c287
--- /dev/null
+++ b/regtest/basic/rt-mpi6/HILLS_single_a.2.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
+#! SET multivariate true
+ 0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
+ 0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
+ 0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
+ 0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
diff --git a/regtest/basic/rt-mpi6/Makefile b/regtest/basic/rt-mpi6/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-mpi6/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-mpi6/colvar.0.reference b/regtest/basic/rt-mpi6/colvar.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..1c21ab2c45921972042a6a37aabf1ccbb95eaf45
--- /dev/null
+++ b/regtest/basic/rt-mpi6/colvar.0.reference
@@ -0,0 +1,11 @@
+#! FIELDS time single.bias multi.bias single_a.bias multi_a.bias
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.050000 0.000000 0.000000 0.000000 0.000000
+ 0.100000 0.000000 0.000000 0.000000 0.000000
+ 0.150000 0.090012 0.180024 0.093739 0.187479
+ 0.200000 0.066541 0.133083 0.079002 0.158004
+ 0.250000 0.000000 0.200000 0.000000 0.200000
+ 0.300000 0.094345 0.210006 0.126986 0.268304
+ 0.350000 0.238022 0.618046 0.265873 0.653185
+ 0.400000 0.224483 0.604507 0.255701 0.643180
+ 0.450000 0.279697 0.716226 0.324273 0.821471
diff --git a/regtest/basic/rt-mpi6/colvar.1.reference b/regtest/basic/rt-mpi6/colvar.1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..dae263b7355de83801a606e5b538cb6152129695
--- /dev/null
+++ b/regtest/basic/rt-mpi6/colvar.1.reference
@@ -0,0 +1,11 @@
+#! FIELDS time single.bias multi.bias single_a.bias multi_a.bias
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.050000 0.000000 0.000000 0.000000 0.000000
+ 0.100000 0.000000 0.000000 0.000000 0.000000
+ 0.150000 0.071481 0.142961 0.081280 0.162559
+ 0.200000 0.000000 0.100000 0.000000 0.100000
+ 0.250000 0.066541 0.323374 0.079002 0.351926
+ 0.300000 0.090012 0.370315 0.093739 0.382150
+ 0.350000 0.190012 0.618046 0.193656 0.653185
+ 0.400000 0.115661 0.425667 0.141318 0.509622
+ 0.450000 0.100000 0.200000 0.100669 0.201339
diff --git a/regtest/basic/rt-mpi6/colvar.2.reference b/regtest/basic/rt-mpi6/colvar.2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..adcd5baf5312d317a5917e079a4d8ebc7559eee7
--- /dev/null
+++ b/regtest/basic/rt-mpi6/colvar.2.reference
@@ -0,0 +1,11 @@
+#! FIELDS time single.bias multi.bias single_a.bias multi_a.bias
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.050000 0.000000 0.000000 0.000000 0.000000
+ 0.100000 0.000000 0.000000 0.000000 0.000000
+ 0.150000 0.000000 0.133083 0.000000 0.158004
+ 0.200000 0.000000 0.180024 0.000000 0.187479
+ 0.250000 0.044180 0.210006 0.060038 0.268304
+ 0.300000 0.090012 0.356553 0.093656 0.374593
+ 0.350000 0.100000 0.200000 0.100000 0.200669
+ 0.400000 0.156832 0.503071 0.172924 0.576200
+ 0.450000 0.280303 0.838978 0.288411 0.905141
diff --git a/regtest/basic/rt-mpi6/config b/regtest/basic/rt-mpi6/config
new file mode 100644
index 0000000000000000000000000000000000000000..87bae6c4d2525c92b4711c4945a287fc5358d24a
--- /dev/null
+++ b/regtest/basic/rt-mpi6/config
@@ -0,0 +1,4 @@
+mpiprocs=6
+type=driver
+# this is to test a different name
+arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3"
diff --git a/regtest/basic/rt-mpi6/ff.0.reference b/regtest/basic/rt-mpi6/ff.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..0e95b3aa984604506f00ad066f062dbbfc6bda9c
--- /dev/null
+++ b/regtest/basic/rt-mpi6/ff.0.reference
@@ -0,0 +1,1100 @@
+108
+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
+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
+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
+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
+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
+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
+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
+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
+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
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diff --git a/regtest/basic/rt-mpi6/plumed.dat b/regtest/basic/rt-mpi6/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..bc47f67fe9b2d7c9e507ef8c6a54612635fac4f0
--- /dev/null
+++ b/regtest/basic/rt-mpi6/plumed.dat
@@ -0,0 +1,11 @@
+d: DISTANCE ATOMS=1,10
+c: COORDINATION GROUPA=1-108 GROUPB=1-108 R_0=0.5
+
+single: METAD ARG=c,d SIGMA=0.1,0.2 HEIGHT=0.1 PACE=2 FMT=%14.6f FILE=HILLS_single
+multi: METAD ARG=c,d SIGMA=0.1,0.2 HEIGHT=0.1 PACE=2 FMT=%14.6f WALKERS_MPI FILE=HILLS_multi
+
+single_a: METAD ARG=c,d ADAPTIVE=GEOM SIGMA=0.1 HEIGHT=0.1 PACE=2 FMT=%14.6f FILE=HILLS_single_a
+multi_a: METAD ARG=c,d ADAPTIVE=GEOM SIGMA=0.1 HEIGHT=0.1 PACE=2 FMT=%14.6f WALKERS_MPI FILE=HILLS_multi_a
+
+PRINT ARG=single.bias,multi.bias,single_a.bias,multi_a.bias FILE=colvar
+
diff --git a/regtest/basic/rt-mpi6/test.pdb b/regtest/basic/rt-mpi6/test.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..32c805761fdf9285aa92786672bdf49d6e2bc632
--- /dev/null
+++ b/regtest/basic/rt-mpi6/test.pdb
@@ -0,0 +1,108 @@
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+ATOM 2 Ar 0.000 0.000 0.000 2.00 0.00
+ATOM 3 Ar 0.000 0.000 0.000 3.00 1.00
+ATOM 4 Ar 0.000 0.000 0.000 2.00 0.00
+ATOM 5 Ar 0.000 0.000 0.000 1.00 1.00
+ATOM 6 Ar 0.000 0.000 0.000 2.00 0.00
+ATOM 7 Ar 0.000 0.000 0.000 3.00 1.00
+ATOM 8 Ar 0.000 0.000 0.000 2.00 0.00
+ATOM 9 Ar 0.000 0.000 0.000 1.00 10.00
+ATOM 10 Ar 0.000 0.000 0.000 2.00 0.00
+ATOM 11 Ar 0.000 0.000 0.000 3.00 20.00
+ATOM 12 Ar 0.000 0.000 0.000 1.00 1.00
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+ATOM 108 Ar 0.000 0.000 0.000 1.00 10.00
diff --git a/regtest/basic/rt-mpi6/trajectory.xyz.0 b/regtest/basic/rt-mpi6/trajectory.xyz.0
new file mode 100644
index 0000000000000000000000000000000000000000..e9766a03312bd6580f19bf1a8e6242940a4cc7bf
--- /dev/null
+++ b/regtest/basic/rt-mpi6/trajectory.xyz.0
@@ -0,0 +1,1100 @@
+ 108
+ 5.03880000000000 5.03880000000000 5.03880000000000
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diff --git a/regtest/basic/rt-mpi6/trajectory.xyz.1 b/regtest/basic/rt-mpi6/trajectory.xyz.1
new file mode 100644
index 0000000000000000000000000000000000000000..a33fb0241bc304e573b5ca30e71b85e974e0a192
--- /dev/null
+++ b/regtest/basic/rt-mpi6/trajectory.xyz.1
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diff --git a/regtest/basic/rt-mpi6/trajectory.xyz.2 b/regtest/basic/rt-mpi6/trajectory.xyz.2
new file mode 100644
index 0000000000000000000000000000000000000000..be99d48b46b6aea5beb4d96a7766e30ecc74659d
--- /dev/null
+++ b/regtest/basic/rt-mpi6/trajectory.xyz.2
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+ Ar -1.379213686791012E-002 0.256241229367184 1.59133161572265
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+ Ar 1.07037330347587 0.826616373920690 3.34414336262104
+ Ar 0.139933830206105 0.894944240160303 4.23931373885249
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+ Ar 0.793827788836604 1.72311560745600 0.854570817004752
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+ Ar 9.391142211481951E-002 2.50939629174054 0.766706449913365
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+ Ar 5.330866373689025E-002 2.47912871052219 4.29687753961537
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+ Ar 1.66198358502796 2.62662961039618 4.14581214829625
+ Ar 1.61432007617580 3.33675992937427 -9.198216120115887E-002
+ Ar 2.54997551077735 3.39001218287189 0.804363833238966
+ Ar 2.67549399879809 4.22696836103878 2.019092409152441E-002
+ Ar 1.69831501887192 4.07907041713030 0.710401192596392
+ Ar 1.48901327324377 3.34011407155308 1.62476943995495
+ Ar 2.65685596912055 3.40100754562658 2.58347563968942
+ Ar 2.26543776263867 3.91432079479253 1.71306213171578
+ Ar 1.70804784262747 4.18471288680684 2.51627297613172
+ Ar 1.76241400557924 3.41585089716674 3.27435565953233
+ Ar 2.53740415340355 3.37637005240528 4.40353620818175
+ Ar 2.59882712336245 4.18860370005384 3.43344891237083
+ Ar 1.58679351485567 4.16532527349342 4.07891013297633
+ Ar 3.41480899148196 -0.105862933987887 4.332197424292997E-002
+ Ar 4.18117306748340 -0.104198212794959 0.845630545288090
+ Ar 4.26158342257447 0.860538255107908 -7.986763401132907E-003
+ Ar 3.51915574246071 0.916666049635457 0.861263189436829
+ Ar 3.33779249095084 5.370703219584836E-002 1.65160878918868
+ Ar 4.25210237661920 -0.106050756665172 2.39263438790343
+ Ar 4.12956174228336 0.858900787345078 1.76555634595488
+ Ar 3.00618202547916 0.906180609132706 2.61426031686693
+ Ar 3.39101729495302 0.213154855589085 3.52065358084472
+ Ar 4.25045707608892 -0.199036766661000 4.30241233273391
+ Ar 4.28953467738381 1.02487273955679 3.44257006644446
+ Ar 3.39615360597383 1.06606421714045 4.15160907492794
+ Ar 3.39317315047633 1.74906165412885 3.829840222083043E-002
+ Ar 4.21494911633779 1.80203040880518 0.736983465230285
+ Ar 4.31016754071017 2.63869544682861 7.870451971871394E-002
+ Ar 3.39877116069656 2.49417514361512 0.895328581375493
+ Ar 3.43046483156166 1.72940805158736 1.84480612576827
+ Ar 4.18575172819875 1.73449608891478 2.70642857575136
+ Ar 4.17098587978233 2.44262911878011 1.68291782509776
+ Ar 3.38153229222238 2.47806724082894 2.59385052805114
+ Ar 3.27332287709101 1.90549856439275 3.44374420545942
+ Ar 4.21859711774123 1.76784920307225 4.42086154720453
+ Ar 4.20545854168167 2.46000291143715 3.48964674127964
+ Ar 3.28475820436697 2.57538134210400 4.36701459683137
+ Ar 3.39506433758779 3.26624750412182 4.107762344320081E-002
+ Ar 4.32622103735388 3.21482954005330 0.927977020564315
+ Ar 4.13412985645090 4.02325006679475 6.080895986874384E-002
+ Ar 3.29372086607892 4.23255420120987 1.04029427605013
+ Ar 3.49577371462389 3.35145578011939 1.55584747752986
+ Ar 4.19956823542160 3.37780135246845 2.41348593593863
+ Ar 4.12118864250303 4.21050970308083 1.68011405294024
+ Ar 3.29962417872968 4.38878323501144 2.36340382857920
+ Ar 3.28535095964371 3.21534338371035 3.39621591476258
+ Ar 4.30440692933406 3.24949161933914 4.22940851531796
+ Ar 4.14084086455829 3.87553484377385 3.29277241758537
+ Ar 3.41229836071068 4.09680820286438 4.19286599513161
+ 108
+ 5.03880000000000 5.03880000000000 5.03880000000000
+ Ar -8.735856035964419E-002 3.511349404237906E-002 1.296773141419529E-002
+ Ar 1.09328123411052 4.009060269148090E-002 0.897898320020556
+ Ar 0.893793550567136 0.854776850501300 6.847615222804763E-002
+ Ar -5.860985396881536E-002 0.859171915838160 0.735653173663602
+ Ar -8.576214971048636E-003 0.228402625971825 1.56696315044537
+ Ar 0.872039863539916 0.158393455861845 2.51266829177390
+ Ar 0.920833748436969 0.802970573603860 1.61245454641008
+ Ar -0.122084376099736 0.758232453089905 2.50816506986603
+ Ar -0.300050930412277 -2.691790722316102E-002 3.40551136139304
+ Ar 0.589408318931022 -4.220822668177523E-002 4.21335531885326
+ Ar 1.01099793344525 0.876762950153892 3.32580617609314
+ Ar 8.523140746960001E-002 0.933127353330385 4.23513713084302
+ Ar 0.156499436832098 1.68468057031760 -9.594827767211603E-002
+ Ar 0.746618038106215 1.73662138243060 0.810829542200024
+ Ar 0.927288946734158 2.46410925736120 -9.762439061586216E-002
+ Ar 7.319605951489296E-002 2.51342859409447 0.756189935960968
+ Ar -0.198394513711245 1.67062183892626 1.77471218211948
+ Ar 0.748867698726696 1.48029846703818 2.44344173865394
+ Ar 0.831481187227995 2.45348624687604 1.83447640560423
+ Ar 2.275634915793389E-002 2.52271341006240 2.67424503981914
+ Ar 0.238943959037059 1.67403694032172 3.36532631074907
+ Ar 0.942620254796907 1.81912126519010 4.15909361060737
+ Ar 1.00163065818914 2.66532895836760 3.36930957251371
+ Ar 7.923613691992921E-002 2.42133216540335 4.22511555582955
+ Ar 0.252483957217493 3.24519104326748 -7.979386912274679E-002
+ Ar 0.942814301930496 3.28899337225252 0.746110554407181
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+ Ar 0.159940438251024 4.33600962296278 0.904694657205339
+ Ar 0.213369229874731 3.37963394159564 1.51297959176879
+ Ar 0.850275999773602 3.40369575647846 2.49965401838964
+ Ar 0.867374063083304 4.32436203352539 1.66731048744850
+ Ar 3.321879204841226E-002 4.18618798026429 2.46514029506811
+ Ar -2.595559104680908E-002 3.25450818165688 3.43732624666049
+ Ar 0.848943921734992 3.40111029827168 4.12161745750416
+ Ar 0.853112388901856 4.14014819377398 3.21163977399677
+ Ar -2.360287893954655E-002 4.13617159369109 4.02701515419008
+ Ar 1.53434877740256 -9.862059722246620E-002 -0.143068860190910
+ Ar 2.42929413472072 -0.202018044050102 1.01391903735769
+ Ar 2.68850975221274 0.714184415965185 6.215813923704888E-002
+ Ar 1.96172030860112 0.737950605922870 0.813688246379800
+ Ar 1.66729161635375 9.976589356285996E-002 1.76222560015032
+ Ar 2.43524783055626 7.283860601822041E-003 2.55609054567335
+ Ar 2.52434003149483 0.941305467110868 1.66020984570691
+ Ar 1.87094184307141 0.886211657177718 2.69851813980997
+ Ar 1.86029001550161 9.377774473146003E-002 3.44494416822133
+ Ar 2.65164050874469 3.675674891677785E-002 4.27470627730305
+ Ar 2.53237773297591 0.915115515740788 3.60644838868091
+ Ar 1.62348739558255 0.976122568551903 4.19000619463884
+ Ar 1.74714204543334 1.71960780038654 -3.180299331921611E-002
+ Ar 2.72357265708674 1.67471659587174 0.955815343255857
+ Ar 2.50075495959361 2.40559762458999 0.123940014363873
+ Ar 1.65697017725872 2.54391837039703 0.718664352730165
+ Ar 1.78705988463886 1.82295056396206 1.73823424105958
+ Ar 2.50802352225715 1.85323458626510 2.56737770278786
+ Ar 2.49714059583393 2.60146393113767 1.72533413405484
+ Ar 1.70717245561055 2.63812341680069 2.56312338929261
+ Ar 1.60895594190589 1.81829298638051 3.30589547146573
+ Ar 2.40466909539224 1.77735361741411 4.17777218576841
+ Ar 2.50158282360438 2.54754885618802 3.44787548939131
+ Ar 1.67148086080540 2.64773782567095 4.14328399099856
+ Ar 1.55856067665018 3.33914886257725 -7.882223611267573E-002
+ Ar 2.61401897649377 3.42323653514337 0.805744343409354
+ Ar 2.68199978871527 4.20249660577513 2.401513187003788E-003
+ Ar 1.70131148235919 4.11224625852237 0.734798642838649
+ Ar 1.50744011367944 3.33746989638913 1.66359162278271
+ Ar 2.68317527355494 3.40543551523704 2.49105937409657
+ Ar 2.30865993097341 3.96454642231613 1.71404351796603
+ Ar 1.69073020869972 4.20351567358475 2.49105320830998
+ Ar 1.79104324256645 3.40488120714126 3.29374799997469
+ Ar 2.52268012820315 3.37663615600579 4.40544846289852
+ Ar 2.52690275226929 4.18061141469645 3.42056328195702
+ Ar 1.59690054599501 4.19084593585540 4.07988898024915
+ Ar 3.38837032905679 -0.106719050973078 -4.044580819091372E-002
+ Ar 4.20574882005637 -0.127340558861311 0.824241728638394
+ Ar 4.21064834970282 0.859143843346849 -3.048607191605546E-002
+ Ar 3.52714128903246 0.891515712949772 0.811294570666182
+ Ar 3.29829365298609 9.678824809121567E-002 1.64970824790893
+ Ar 4.24779258165091 -8.060095250857245E-002 2.42137863318697
+ Ar 4.08628662225109 0.841487343553101 1.73222389512198
+ Ar 3.05004747602194 0.907631966281553 2.58964371713587
+ Ar 3.38958079865663 0.199058381418399 3.50477081239431
+ Ar 4.24808745031262 -0.147777592146594 4.28248268311284
+ Ar 4.28344245386949 1.01013663146064 3.44469553501090
+ Ar 3.43321954653266 1.05244431874078 4.10034911394721
+ Ar 3.31763727211403 1.73521335486417 2.006500916657193E-002
+ Ar 4.20268695212408 1.79841295223325 0.745579809104725
+ Ar 4.34156837483850 2.69960210790029 0.112246200494744
+ Ar 3.33057921681367 2.51995980580015 0.910925609209384
+ Ar 3.42369773618588 1.73041116938367 1.79530781722495
+ Ar 4.23124644947798 1.69432699031619 2.71118773546222
+ Ar 4.18398923911985 2.44681180741616 1.68621090884286
+ Ar 3.37454046721136 2.51793386685518 2.56953949733156
+ Ar 3.30048333616920 1.83682309426927 3.47314845619438
+ Ar 4.30325743099893 1.77079150059311 4.40618089109385
+ Ar 4.21675502976708 2.42263013811371 3.43242056200395
+ Ar 3.26889408783612 2.52152574924775 4.38400652761676
+ Ar 3.35166589609703 3.29461545705247 2.199556782777175E-002
+ Ar 4.27375962177807 3.21707865035780 0.951813096355821
+ Ar 4.08939395943035 4.05846281502895 9.459333352382746E-002
+ Ar 3.30072279587725 4.22606475976981 1.00197308516514
+ Ar 3.49578477491527 3.32102036930211 1.54043986519850
+ Ar 4.17767771645916 3.34557125587935 2.42029079445840
+ Ar 4.11107971070805 4.20427308709450 1.66847390720948
+ Ar 3.20825153540620 4.36732876704832 2.39490914474285
+ Ar 3.28498236284964 3.26964325452891 3.37491549727801
+ Ar 4.31661446993803 3.25360215079398 4.20376952300048
+ Ar 4.15434425381581 3.88712049196740 3.36153925845236
+ Ar 3.41917467863288 4.08991256559258 4.15013804937161
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 3736425183d4626ca6767bc90f1910e3e453f6ad..124a8617361304f28451529773f948a1b5b58f14 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -163,7 +163,6 @@ METAD ...
PRINT ARG=d1,d2,restraint.bias STRIDE=100 FILE=COLVAR
\endverbatim
-
\par
Multiple walkers can be also use as in \cite multiplewalkers
These are enabled by setting the number of walker used, the id of the
@@ -185,6 +184,12 @@ id of the present walker (starting from 0 ) and the WALKERS_DIR is the directory
where all the walkers are located. WALKERS_RSTRIDE is the number of step between
one update and the other.
+\par
+The kinetics of the transitions between basins can also be analysed on the fly as
+in \cite pratyush13prl. The flag ACCELERATION turn on accumulation of the acceleration
+factor that can then be used to determine the rate. This method can be used together
+with \ref COMMITTOR analysis to stop the simulation when the system get to the target basin.
+It must be used together with well-tempered metadynamics.
*/
//+ENDPLUMEDOC
@@ -227,6 +232,9 @@ private:
string mw_dir_;
int mw_id_;
int mw_rstride_;
+ bool walkers_mpi;
+ bool acceleration;
+ double acc;
vector<IFile*> ifiles;
vector<string> ifilesnames;
double uppI_;
@@ -284,6 +292,8 @@ void MetaD::registerKeywords(Keywords& keys){
keys.add("optional","GRID_RFILE","a grid file from which the bias should be read at the initial step of the simulation");
keys.add("optional","SIGMA_MAX","the upper bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
keys.add("optional","SIGMA_MIN","the lower bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
+ keys.addFlag("WALKERS_MPI",false,"Switch on MPI version of multiple walkers - not compatible with other WALKERS_* options");
+ keys.addFlag("ACCELERATION",false,"Set to TRUE if you want to compute the metadynamics acceleration factor.");
}
MetaD::~MetaD(){
@@ -311,6 +321,8 @@ dp_(NULL), adaptive_(FlexibleBin::none),
flexbin(NULL),
// Multiple walkers initialization
mw_n_(1), mw_dir_("./"), mw_id_(0), mw_rstride_(1),
+walkers_mpi(false),
+acceleration(false), acc(0.0),
// Interval initialization
uppI_(-1), lowI_(-1), doInt_(false),
isFirstStep(true)
@@ -412,6 +424,9 @@ isFirstStep(true)
parse("WALKERS_DIR",mw_dir_);
parse("WALKERS_RSTRIDE",mw_rstride_);
+ // MPI version
+ parseFlag("WALKERS_MPI",walkers_mpi);
+
// Inteval keyword
vector<double> tmpI(2);
parseVector("INTERVAL",tmpI);
@@ -425,6 +440,9 @@ isFirstStep(true)
spline=false;
}
+ acceleration=false;
+ parseFlag("ACCELERATION",acceleration);
+
checkRead();
log.printf(" Gaussian width ");
@@ -464,6 +482,12 @@ isFirstStep(true)
addComponent("bias"); componentIsNotPeriodic("bias");
+ if(acceleration) {
+ if(!welltemp_) error("The calculation of the acceleration works only if Welltempered metadynamics is on");
+ log.printf(" calculation on the fly of the acceleration factor");
+ addComponent("acc"); componentIsNotPeriodic("acc");
+ }
+
// for performance
dp_ = new double[getNumberOfArguments()];
@@ -499,6 +523,8 @@ isFirstStep(true)
}
}
+ if(walkers_mpi && mw_n_>1) error("MPI version of multiple walkers is not compatible with filesystem version of multiple walkers");
+
// creating vector of ifile* for hills reading
// open all files at the beginning and read Gaussians if restarting
for(int i=0;i<mw_n_;++i){
@@ -543,6 +569,8 @@ isFirstStep(true)
"Branduardi, Bussi, and Parrinello, J. Chem. Theory Comput. 8, 2247 (2012)");
if(doInt_) log<<plumed.cite(
"Baftizadeh, Cossio, Pietrucci, and Laio, Curr. Phys. Chem. 2, 79 (2012)");
+ if(acceleration) log<<plumed.cite(
+ "Pratyush and Parrinello, Phys. Rev. Lett. ... (2013)");
log<<"\n";
}
@@ -849,7 +877,12 @@ void MetaD::calculate()
for(unsigned i=0;i<ncv;++i){der[i]=0.0;}
double ene=getBiasAndDerivatives(cv,der);
getPntrToComponent("bias")->set(ene);
-
+// calculate the acceleration factor
+ if(acceleration&&!isFirstStep) {
+ acc += exp(ene/(plumed.getAtoms().getKBoltzmann()*temp_));
+ double mean_acc = acc/((double) getStep());
+ getPntrToComponent("acc")->set(mean_acc);
+ }
// set Forces
for(unsigned i=0;i<ncv;++i){
const double f=-der[i];
@@ -888,10 +921,52 @@ void MetaD::update(){
}else{
thissigma=sigma0_; // returns normal sigma
}
- Gaussian newhill=Gaussian(cv,thissigma,height,multivariate);
- addGaussian(newhill);
+// In case we use walkers_mpi, it is now necessary to communicate with other replicas.
+ if(walkers_mpi){
+ int nw=0;
+ int mw=0;
+ if(comm.Get_rank()==0){
+// Only root of group can communicate with other walkers
+ nw=multi_sim_comm.Get_size();
+ mw=multi_sim_comm.Get_rank();
+ }
+// Communicate to the other members of the same group
+// info abount number of walkers and walker index
+ comm.Bcast(nw,0);
+ comm.Bcast(mw,0);
+// Allocate arrays to store all walkers hills
+ std::vector<double> all_cv(nw*cv.size(),0.0);
+ std::vector<double> all_sigma(nw*thissigma.size(),0.0);
+ std::vector<double> all_height(nw,0.0);
+ std::vector<int> all_multivariate(nw,0);
+ if(comm.Get_rank()==0){
+// Communicate (only root)
+ multi_sim_comm.Allgather(cv,all_cv);
+ multi_sim_comm.Allgather(thissigma,all_sigma);
+ multi_sim_comm.Allgather(height,all_height);
+ multi_sim_comm.Allgather(int(multivariate),all_multivariate);
+ }
+// Share info with group members
+ comm.Bcast(all_cv,0);
+ comm.Bcast(all_sigma,0);
+ comm.Bcast(all_height,0);
+ comm.Bcast(all_multivariate,0);
+ for(int i=0;i<nw;i++){
+// actually add hills one by one
+ std::vector<double> cv_now(cv.size());
+ std::vector<double> sigma_now(thissigma.size());
+ for(unsigned j=0;j<cv.size();j++) cv_now[j]=all_cv[i*cv.size()+j];
+ for(unsigned j=0;j<thissigma.size();j++) sigma_now[j]=all_sigma[i*thissigma.size()+j];
+ Gaussian newhill=Gaussian(cv_now,sigma_now,all_height[i],all_multivariate[i]);
+ addGaussian(newhill);
+ writeGaussian(newhill,hillsOfile_);
+ }
+ } else {
+ Gaussian newhill=Gaussian(cv,thissigma,height,multivariate);
+ addGaussian(newhill);
// print on HILLS file
- writeGaussian(newhill,hillsOfile_);
+ writeGaussian(newhill,hillsOfile_);
+ }
}
// dump grid on file
if(wgridstride_>0&&getStep()%wgridstride_==0){
diff --git a/src/lib/Makefile b/src/lib/Makefile
index 7381bf14a4a36d561f6d16cbe6fcd6e47de10b67..d97fe6f0fd08903629743a32d4e9b2d87dd1708e 100644
--- a/src/lib/Makefile
+++ b/src/lib/Makefile
@@ -52,7 +52,7 @@ PLUMED_MAIN_STATIC := $(PLUMED_LIBDIR)plumed
PLUMED_MAIN_SHARED := $(PLUMED_LIBDIR)plumed-shared
PLUMED_MAIN_RUNTIME := $(PLUMED_LIBDIR)plumed-runtime
-.PHONY: all dirs $(DIRS) all-static
+.PHONY: all dirs $(DIRS) all-static Plumed.cmake Plumed.inc
ifdef SOEXT
all:
@echo First making other dirs $(DIRS)