From cd81a35dae8a1e75a305df55409de470a7592f16 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Fri, 6 Sep 2024 12:18:42 +0100 Subject: [PATCH] The rt-bops regtest was calculating the values of this type of CV incorrectly because the actions have to be a particular order in the input file in that old version. The new reference values that I have put here are consistent with the values output by master when the actions are in the correct order. Furthermore, because of the changes to the mechanism via which the forces are applied the order of operations is no longer important --- regtest/crystdistrib/rt-bops/colvar.reference | 6 +++--- regtest/crystdistrib/rt-bops/config | 8 ++++++++ regtest/crystdistrib/rt-bops/plumed.dat | 2 ++ 3 files changed, 13 insertions(+), 3 deletions(-) diff --git a/regtest/crystdistrib/rt-bops/colvar.reference b/regtest/crystdistrib/rt-bops/colvar.reference index 75f0d872dd..c7f1e94b5c 100644 --- a/regtest/crystdistrib/rt-bops/colvar.reference +++ b/regtest/crystdistrib/rt-bops/colvar.reference @@ -1,4 +1,4 @@ #! FIELDS time s - 0.000000 10.66 - 0.025000 922.28 - 0.050000 993.43 + 0.000000 925.50 + 0.025000 1019.81 + 0.050000 1064.21 diff --git a/regtest/crystdistrib/rt-bops/config b/regtest/crystdistrib/rt-bops/config index 344183aa97..00a6231889 100644 --- a/regtest/crystdistrib/rt-bops/config +++ b/regtest/crystdistrib/rt-bops/config @@ -2,3 +2,11 @@ type=driver plumed_modules="adjmat crystdistrib" arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25" extra_files="../../trajectories/em.xtc" + +function plumed_regtest_before() { + export PLUMED_FORBID_CHAINS=yes +} + +function plumed_regtest_after() { + export PLUMED_FORBID_CHAINS=no +} diff --git a/regtest/crystdistrib/rt-bops/plumed.dat b/regtest/crystdistrib/rt-bops/plumed.dat index 7249b9de3b..1c3d0191d2 100644 --- a/regtest/crystdistrib/rt-bops/plumed.dat +++ b/regtest/crystdistrib/rt-bops/plumed.dat @@ -260,6 +260,8 @@ ops: CUSTOM ARG=qp.i,qp.j,qp.k,c1.w VAR=i,j,k,d FUNC=((2.26628554234*exp(-(32.27 ones: ONES SIZE=252 +cc: MATRIX_VECTOR_PRODUCT ARG=qp.i,ones +PRINT ARG=cc FILE=cc FMT=%8.4f sdot: MATRIX_VECTOR_PRODUCT ARG=ops,ones s: SUM ARG=sdot PERIODIC=NO