From 38119ad536c601c34d1e162566340e46e2bde7a9 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Thu, 9 Feb 2012 16:01:44 +0100 Subject: [PATCH] Added regtest for ENERGY To have it working I also had to update simplemd.f90 so as to pass engconf to plumed --- regtest/rt-simplemd2/COLVAR.reference | 6 ++ regtest/rt-simplemd2/Makefile | 13 +++ regtest/rt-simplemd2/config | 2 + regtest/rt-simplemd2/in | 10 +++ regtest/rt-simplemd2/input.xyz | 110 ++++++++++++++++++++++++++ regtest/rt-simplemd2/plumed.dat | 16 ++++ test/simplemd/simplemd.f90 | 1 + 7 files changed, 158 insertions(+) create mode 100644 regtest/rt-simplemd2/COLVAR.reference create mode 100644 regtest/rt-simplemd2/Makefile create mode 100644 regtest/rt-simplemd2/config create mode 100644 regtest/rt-simplemd2/in create mode 100644 regtest/rt-simplemd2/input.xyz create mode 100644 regtest/rt-simplemd2/plumed.dat diff --git a/regtest/rt-simplemd2/COLVAR.reference b/regtest/rt-simplemd2/COLVAR.reference new file mode 100644 index 000000000..f2a8c4ac5 --- /dev/null +++ b/regtest/rt-simplemd2/COLVAR.reference @@ -0,0 +1,6 @@ +#! FIELDS time ene @1.bias @1.force2 + 0.050000 -646.445 54.237 0.868 + 0.100000 -526.978 0.037 0.001 + 0.150000 -553.082 2.131 0.034 + 0.200000 -542.004 0.576 0.009 + 0.250000 -543.916 0.775 0.012 diff --git a/regtest/rt-simplemd2/Makefile b/regtest/rt-simplemd2/Makefile new file mode 100644 index 000000000..e243f28ec --- /dev/null +++ b/regtest/rt-simplemd2/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/rt-simplemd2/config b/regtest/rt-simplemd2/config new file mode 100644 index 000000000..57d886c44 --- /dev/null +++ b/regtest/rt-simplemd2/config @@ -0,0 +1,2 @@ +type=simplemd + diff --git a/regtest/rt-simplemd2/in b/regtest/rt-simplemd2/in new file mode 100644 index 000000000..7bc5fdcb8 --- /dev/null +++ b/regtest/rt-simplemd2/in @@ -0,0 +1,10 @@ +inputfile input.xyz +outputfile output.xyz +temperature 1.0 +tstep 0.005 +friction 1 +forcecutoff 2.5 +listcutoff 3.0 +nstep 50 +nconfig 10 trajectory.xyz +nstat 10 energies.dat diff --git a/regtest/rt-simplemd2/input.xyz b/regtest/rt-simplemd2/input.xyz new file mode 100644 index 000000000..bd0d514ea --- /dev/null +++ b/regtest/rt-simplemd2/input.xyz @@ -0,0 +1,110 @@ +108 +5.0388 5.0388 5.0388 +Ar 0 0 0 +Ar 0.8398 0 0.8398 +Ar 0.8398 0.8398 0 +Ar 0 0.8398 0.8398 +Ar 0 0 1.6796 +Ar 0.8398 0 2.5194 +Ar 0.8398 0.8398 1.6796 +Ar 0 0.8398 2.5194 +Ar 0 0 3.3592 +Ar 0.8398 0 4.199 +Ar 0.8398 0.8398 3.3592 +Ar 0 0.8398 4.199 +Ar 0 1.6796 0 +Ar 0.8398 1.6796 0.8398 +Ar 0.8398 2.5194 0 +Ar 0 2.5194 0.8398 +Ar 0 1.6796 1.6796 +Ar 0.8398 1.6796 2.5194 +Ar 0.8398 2.5194 1.6796 +Ar 0 2.5194 2.5194 +Ar 0 1.6796 3.3592 +Ar 0.8398 1.6796 4.199 +Ar 0.8398 2.5194 3.3592 +Ar 0 2.5194 4.199 +Ar 0 3.3592 0 +Ar 0.8398 3.3592 0.8398 +Ar 0.8398 4.199 0 +Ar 0 4.199 0.8398 +Ar 0 3.3592 1.6796 +Ar 0.8398 3.3592 2.5194 +Ar 0.8398 4.199 1.6796 +Ar 0 4.199 2.5194 +Ar 0 3.3592 3.3592 +Ar 0.8398 3.3592 4.199 +Ar 0.8398 4.199 3.3592 +Ar 0 4.199 4.199 +Ar 1.6796 0 0 +Ar 2.5194 0 0.8398 +Ar 2.5194 0.8398 0 +Ar 1.6796 0.8398 0.8398 +Ar 1.6796 0 1.6796 +Ar 2.5194 0 2.5194 +Ar 2.5194 0.8398 1.6796 +Ar 1.6796 0.8398 2.5194 +Ar 1.6796 0 3.3592 +Ar 2.5194 0 4.199 +Ar 2.5194 0.8398 3.3592 +Ar 1.6796 0.8398 4.199 +Ar 1.6796 1.6796 0 +Ar 2.5194 1.6796 0.8398 +Ar 2.5194 2.5194 0 +Ar 1.6796 2.5194 0.8398 +Ar 1.6796 1.6796 1.6796 +Ar 2.5194 1.6796 2.5194 +Ar 2.5194 2.5194 1.6796 +Ar 1.6796 2.5194 2.5194 +Ar 1.6796 1.6796 3.3592 +Ar 2.5194 1.6796 4.199 +Ar 2.5194 2.5194 3.3592 +Ar 1.6796 2.5194 4.199 +Ar 1.6796 3.3592 0 +Ar 2.5194 3.3592 0.8398 +Ar 2.5194 4.199 0 +Ar 1.6796 4.199 0.8398 +Ar 1.6796 3.3592 1.6796 +Ar 2.5194 3.3592 2.5194 +Ar 2.5194 4.199 1.6796 +Ar 1.6796 4.199 2.5194 +Ar 1.6796 3.3592 3.3592 +Ar 2.5194 3.3592 4.199 +Ar 2.5194 4.199 3.3592 +Ar 1.6796 4.199 4.199 +Ar 3.3592 0 0 +Ar 4.199 0 0.8398 +Ar 4.199 0.8398 0 +Ar 3.3592 0.8398 0.8398 +Ar 3.3592 0 1.6796 +Ar 4.199 0 2.5194 +Ar 4.199 0.8398 1.6796 +Ar 3.3592 0.8398 2.5194 +Ar 3.3592 0 3.3592 +Ar 4.199 0 4.199 +Ar 4.199 0.8398 3.3592 +Ar 3.3592 0.8398 4.199 +Ar 3.3592 1.6796 0 +Ar 4.199 1.6796 0.8398 +Ar 4.199 2.5194 0 +Ar 3.3592 2.5194 0.8398 +Ar 3.3592 1.6796 1.6796 +Ar 4.199 1.6796 2.5194 +Ar 4.199 2.5194 1.6796 +Ar 3.3592 2.5194 2.5194 +Ar 3.3592 1.6796 3.3592 +Ar 4.199 1.6796 4.199 +Ar 4.199 2.5194 3.3592 +Ar 3.3592 2.5194 4.199 +Ar 3.3592 3.3592 0 +Ar 4.199 3.3592 0.8398 +Ar 4.199 4.199 0 +Ar 3.3592 4.199 0.8398 +Ar 3.3592 3.3592 1.6796 +Ar 4.199 3.3592 2.5194 +Ar 4.199 4.199 1.6796 +Ar 3.3592 4.199 2.5194 +Ar 3.3592 3.3592 3.3592 +Ar 4.199 3.3592 4.199 +Ar 4.199 4.199 3.3592 +Ar 3.3592 4.199 4.199 diff --git a/regtest/rt-simplemd2/plumed.dat b/regtest/rt-simplemd2/plumed.dat new file mode 100644 index 000000000..1c6ef9d21 --- /dev/null +++ b/regtest/rt-simplemd2/plumed.dat @@ -0,0 +1,16 @@ +ene: ENERGY + +RESTRAINT ... + ARG=ene + KAPPA=0.008 + AT=-530 +... + +PRINT ... + STRIDE=10 + ARG=* + FILE=COLVAR FMT=%6.3f +... PRINT + +ENDPLUMED + diff --git a/test/simplemd/simplemd.f90 b/test/simplemd/simplemd.f90 index 32a9cc81d..2fa539bd7 100644 --- a/test/simplemd/simplemd.f90 +++ b/test/simplemd/simplemd.f90 @@ -198,6 +198,7 @@ IF(plumed) THEN CALL plumed_f_cmd(iplumed,"setStep"//char(0),istep) CALL plumed_f_cmd(iplumed,"setPositions"//char(0),positions) CALL plumed_f_cmd(iplumed,"setBox"//char(0),cell9) + CALL plumed_f_cmd(iplumed,"setEnergy"//char(0),engconf) CALL plumed_f_cmd(iplumed,"calc"//char(0),0) ENDIF -- GitLab