From 50bf5314e76837e8e690be4ff08d2db41bbbdbf1 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Tue, 6 Oct 2020 21:59:10 +0200 Subject: [PATCH] Test READ EVERY with atoms See #619 --- regtest/basic/rt19/CC2.reference | 6 ++++++ regtest/basic/rt19/input_colvar2 | 11 +++++++++++ regtest/basic/rt19/plumed.dat | 3 +++ 3 files changed, 20 insertions(+) create mode 100644 regtest/basic/rt19/CC2.reference create mode 100644 regtest/basic/rt19/input_colvar2 diff --git a/regtest/basic/rt19/CC2.reference b/regtest/basic/rt19/CC2.reference new file mode 100644 index 000000000..35d128d79 --- /dev/null +++ b/regtest/basic/rt19/CC2.reference @@ -0,0 +1,6 @@ +#! FIELDS time r2 + 0.000000 1.4960 + 0.050000 1.5030 + 0.100000 1.4960 + 0.150000 1.5020 + 0.200000 1.5020 diff --git a/regtest/basic/rt19/input_colvar2 b/regtest/basic/rt19/input_colvar2 new file mode 100644 index 000000000..d028707bc --- /dev/null +++ b/regtest/basic/rt19/input_colvar2 @@ -0,0 +1,11 @@ +#! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @11.bias @11.force2 + 0.000000 1.496 1.643 1.496 1.643 1.337 1.486 1.336 1.486 2.329 2.130 16.381 6.550 13.100 + 0.050000 1.502 1.650 1.503 1.650 1.347 1.497 1.347 1.496 2.332 2.128 16.452 6.294 12.589 + 0.100000 1.503 1.653 1.504 1.653 1.351 1.502 1.350 1.501 2.324 2.120 16.461 6.262 12.525 + 0.150000 1.502 1.653 1.502 1.654 1.350 1.503 1.350 1.503 2.308 2.108 16.433 6.361 12.721 + 0.200000 1.496 1.649 1.496 1.649 1.347 1.500 1.346 1.499 2.278 2.080 16.340 6.696 13.392 + 0.000000 1.496 1.643 1.496 1.643 1.337 1.486 1.336 1.486 2.329 2.130 16.381 6.550 13.100 + 0.050000 1.502 1.650 1.503 1.650 1.347 1.497 1.347 1.496 2.332 2.128 16.452 6.294 12.589 + 0.100000 1.503 1.653 1.504 1.653 1.351 1.502 1.350 1.501 2.324 2.120 16.461 6.262 12.525 + 0.150000 1.502 1.653 1.502 1.654 1.350 1.503 1.350 1.503 2.308 2.108 16.433 6.361 12.721 + 0.200000 1.496 1.649 1.496 1.649 1.347 1.500 1.346 1.499 2.278 2.080 16.340 6.696 13.392 diff --git a/regtest/basic/rt19/plumed.dat b/regtest/basic/rt19/plumed.dat index 6641feedb..62d6de79f 100644 --- a/regtest/basic/rt19/plumed.dat +++ b/regtest/basic/rt19/plumed.dat @@ -22,6 +22,9 @@ PRINT ARG=* FILE=COLVAR.nores.gz FMT=%6.3f RESTART=NO r1: READ VALUES=rmsd0 FILE=input_colvar.gz PRINT ARG=r1 STRIDE=10 FILE=CC.gz FMT=%8.4f +r2: READ VALUES=rmsd0 FILE=input_colvar2 EVERY=2 IGNORE_TIME +PRINT ARG=r2 FILE=CC2 FMT=%8.4f + METAD FILE=HH.gz ARG=rmsd0 SIGMA=1 HEIGHT=0.1 PACE=10 FMT=%10.6f ENDPLUMED -- GitLab