From d0b9cf056de517c8fe539aadf4c7ba564a426d2e Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Mon, 27 Mar 2017 23:29:30 +0200 Subject: [PATCH] Regtest GRID_SPARSE --- regtest/basic/rt11/plumed.dat | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/regtest/basic/rt11/plumed.dat b/regtest/basic/rt11/plumed.dat index c8ea0710b..51b2acf42 100644 --- a/regtest/basic/rt11/plumed.dat +++ b/regtest/basic/rt11/plumed.dat @@ -1,14 +1,14 @@ d1: DISTANCE ATOMS=1,10 vol: VOLUME -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md1 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=50,300 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h1 -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md2 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h2 -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md3 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 FMT=%14.6f FILE=h3 +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f GRID_SPARSE +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md1 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=50,300 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h1 GRID_SPARSE +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md2 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h2 GRID_SPARSE +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md3 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 FMT=%14.6f FILE=h3 GRID_SPARSE # this is doubling the force # (to test TAU) -METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX +METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX GRID_SPARSE PRINT ... STRIDE=1 -- GitLab