From ce4bbf4e002b623d73a1f9106cb0e38baf8eda25 Mon Sep 17 00:00:00 2001 From: Gareth Tribello <gareth.tribello@gmail.com> Date: Thu, 30 May 2019 19:01:11 +0100 Subject: [PATCH] Added regtest for pesmd --- regtest/basic/rt-pesmd/Makefile | 1 + regtest/basic/rt-pesmd/colv.reference | 52 +++++++++++++++++++++++++++ regtest/basic/rt-pesmd/config | 2 ++ regtest/basic/rt-pesmd/input.dat | 7 ++++ regtest/basic/rt-pesmd/plumed.dat | 3 ++ 5 files changed, 65 insertions(+) create mode 100644 regtest/basic/rt-pesmd/Makefile create mode 100644 regtest/basic/rt-pesmd/colv.reference create mode 100644 regtest/basic/rt-pesmd/config create mode 100644 regtest/basic/rt-pesmd/input.dat create mode 100644 regtest/basic/rt-pesmd/plumed.dat diff --git a/regtest/basic/rt-pesmd/Makefile b/regtest/basic/rt-pesmd/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/basic/rt-pesmd/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-pesmd/colv.reference b/regtest/basic/rt-pesmd/colv.reference new file mode 100644 index 000000000..72a923f4e --- /dev/null +++ b/regtest/basic/rt-pesmd/colv.reference @@ -0,0 +1,52 @@ +#! FIELDS time d1.x rr.bias rr.force2 + 0.000000 0.1000 0.0100 0.0400 + 0.005000 0.0993 0.0099 0.0394 + 0.010000 0.0989 0.0098 0.0391 + 0.015000 0.0984 0.0097 0.0387 + 0.020000 0.0986 0.0097 0.0389 + 0.025000 0.0985 0.0097 0.0388 + 0.030000 0.0985 0.0097 0.0388 + 0.035000 0.0981 0.0096 0.0385 + 0.040000 0.0980 0.0096 0.0384 + 0.045000 0.0976 0.0095 0.0381 + 0.050000 0.0965 0.0093 0.0373 + 0.055000 0.0951 0.0091 0.0362 + 0.060000 0.0938 0.0088 0.0352 + 0.065000 0.0916 0.0084 0.0336 + 0.070000 0.0894 0.0080 0.0320 + 0.075000 0.0882 0.0078 0.0311 + 0.080000 0.0877 0.0077 0.0308 + 0.085000 0.0878 0.0077 0.0308 + 0.090000 0.0874 0.0076 0.0306 + 0.095000 0.0868 0.0075 0.0301 + 0.100000 0.0860 0.0074 0.0296 + 0.105000 0.0856 0.0073 0.0293 + 0.110000 0.0847 0.0072 0.0287 + 0.115000 0.0841 0.0071 0.0283 + 0.120000 0.0837 0.0070 0.0280 + 0.125000 0.0828 0.0069 0.0274 + 0.130000 0.0817 0.0067 0.0267 + 0.135000 0.0801 0.0064 0.0256 + 0.140000 0.0777 0.0060 0.0242 + 0.145000 0.0764 0.0058 0.0233 + 0.150000 0.0755 0.0057 0.0228 + 0.155000 0.0743 0.0055 0.0221 + 0.160000 0.0727 0.0053 0.0212 + 0.165000 0.0723 0.0052 0.0209 + 0.170000 0.0717 0.0051 0.0206 + 0.175000 0.0713 0.0051 0.0204 + 0.180000 0.0709 0.0050 0.0201 + 0.185000 0.0713 0.0051 0.0203 + 0.190000 0.0718 0.0052 0.0206 + 0.195000 0.0717 0.0051 0.0206 + 0.200000 0.0719 0.0052 0.0207 + 0.205000 0.0722 0.0052 0.0209 + 0.210000 0.0724 0.0052 0.0210 + 0.215000 0.0726 0.0053 0.0211 + 0.220000 0.0727 0.0053 0.0211 + 0.225000 0.0730 0.0053 0.0213 + 0.230000 0.0738 0.0054 0.0218 + 0.235000 0.0747 0.0056 0.0223 + 0.240000 0.0754 0.0057 0.0227 + 0.245000 0.0767 0.0059 0.0236 + 0.250000 0.0768 0.0059 0.0236 diff --git a/regtest/basic/rt-pesmd/config b/regtest/basic/rt-pesmd/config new file mode 100644 index 000000000..f65c8c59b --- /dev/null +++ b/regtest/basic/rt-pesmd/config @@ -0,0 +1,2 @@ +type=plumed +arg="pesmd input.dat" diff --git a/regtest/basic/rt-pesmd/input.dat b/regtest/basic/rt-pesmd/input.dat new file mode 100644 index 000000000..2a8df0809 --- /dev/null +++ b/regtest/basic/rt-pesmd/input.dat @@ -0,0 +1,7 @@ +temperature 0.1 +friction 0.1 +tstep 0.005 +dimension 1 +nstep 50 +ipos 0.1 +periodic false diff --git a/regtest/basic/rt-pesmd/plumed.dat b/regtest/basic/rt-pesmd/plumed.dat new file mode 100644 index 000000000..da2d0d818 --- /dev/null +++ b/regtest/basic/rt-pesmd/plumed.dat @@ -0,0 +1,3 @@ +d1: DISTANCE ATOMS=1,2 COMPONENTS +rr: RESTRAINT ARG=d1.x AT=0.0 KAPPA=2 +PRINT ARG=d1.x,rr.* FILE=colv FMT=%8.4f -- GitLab