From c8943218a6f28f1e8a8f7bfeb5de90b22e397688 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Fri, 16 Nov 2012 10:37:07 +0100 Subject: [PATCH] Added regtest for RESTART --- regtest/rt10-restart/COLVAR | 6 ++++++ regtest/rt10-restart/COLVAR.reference | 12 ++++++++++++ regtest/rt10-restart/HILLS | 7 +++++++ regtest/rt10-restart/HILLS.reference | 14 ++++++++++++++ regtest/rt10-restart/Makefile | 1 + regtest/rt10-restart/config | 5 +++++ regtest/rt10-restart/plumed.dat | 16 ++++++++++++++++ 7 files changed, 61 insertions(+) create mode 100644 regtest/rt10-restart/COLVAR create mode 100644 regtest/rt10-restart/COLVAR.reference create mode 100644 regtest/rt10-restart/HILLS create mode 100644 regtest/rt10-restart/HILLS.reference create mode 120000 regtest/rt10-restart/Makefile create mode 100644 regtest/rt10-restart/config create mode 100644 regtest/rt10-restart/plumed.dat diff --git a/regtest/rt10-restart/COLVAR b/regtest/rt10-restart/COLVAR new file mode 100644 index 000000000..d9b5a49b6 --- /dev/null +++ b/regtest/rt10-restart/COLVAR @@ -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-restart/COLVAR.reference b/regtest/rt10-restart/COLVAR.reference new file mode 100644 index 000000000..02b4fc8a6 --- /dev/null +++ b/regtest/rt10-restart/COLVAR.reference @@ -0,0 +1,12 @@ +#! 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 +#! FIELDS time mu1 vol md.bias + 0.000000 1.163 127.933 4.223 + 0.050000 1.131 127.933 5.638 + 0.100000 1.098 127.933 6.497 + 0.150000 1.080 127.933 7.153 + 0.200000 1.087 127.933 8.302 diff --git a/regtest/rt10-restart/HILLS b/regtest/rt10-restart/HILLS new file mode 100644 index 000000000..b64cc2446 --- /dev/null +++ b/regtest/rt10-restart/HILLS @@ -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-restart/HILLS.reference b/regtest/rt10-restart/HILLS.reference new file mode 100644 index 000000000..b01ab7d29 --- /dev/null +++ b/regtest/rt10-restart/HILLS.reference @@ -0,0 +1,14 @@ +#! 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 +#! 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-restart/Makefile b/regtest/rt10-restart/Makefile new file mode 120000 index 000000000..a19fbb5e9 --- /dev/null +++ b/regtest/rt10-restart/Makefile @@ -0,0 +1 @@ +../scripts/test.make \ No newline at end of file diff --git a/regtest/rt10-restart/config b/regtest/rt10-restart/config new file mode 100644 index 000000000..61c0c5213 --- /dev/null +++ b/regtest/rt10-restart/config @@ -0,0 +1,5 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --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" diff --git a/regtest/rt10-restart/plumed.dat b/regtest/rt10-restart/plumed.dat new file mode 100644 index 000000000..ceaf41d5d --- /dev/null +++ b/regtest/rt10-restart/plumed.dat @@ -0,0 +1,16 @@ +RESTART +mu1: DISTANCE ATOMS=1,10 +vol: VOLUME + +METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md + +PRINT ... + STRIDE=1 + ARG=mu1,vol,md.bias + FILE=COLVAR FMT=%6.3f +... PRINT + +FLUSH STRIDE=100 + +ENDPLUMED + -- GitLab