Parallelized metadynamics

Sum over past hills and addition of a potential on a grid are now parallelized
chen-jialan · Dec 4, 2012 · 1f6fa1d · 1f6fa1d
1 parent d3f645a
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diff --git a/regtest/rt10-mpi/COLVAR.reference b/regtest/rt10-mpi/COLVAR.reference
@@ -0,0 +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
diff --git a/regtest/rt10-mpi/HILLS.reference b/regtest/rt10-mpi/HILLS.reference
@@ -0,0 +1,7 @@
+#! 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
diff --git a/regtest/rt10-mpi/Makefile b/regtest/rt10-mpi/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/rt10-mpi/config b/regtest/rt10-mpi/config
@@ -0,0 +1,6 @@
+mpiprocs=2
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f
+  --box 5.0388,5.0388,5.0388"
+extra_files="../trajectories/trajectory.xyz"