From 1f468153fe0e9d18237cf8a96b6aaea2a024620b Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Mon, 19 Jun 2017 11:49:55 +0200 Subject: [PATCH] DO NOT MERGE This is just to check if lepton gives same results as matheval --- regtest/basic/rt-ghost-1/config | 2 +- regtest/basic/rt-maxent-1/config | 2 +- regtest/basic/rt-maxent-2/config | 3 ++- regtest/basic/rt-maxent-3/config | 3 ++- regtest/basic/rt-maxent-4/config | 2 +- regtest/basic/rt-maxent-5/config | 2 +- regtest/basic/rt23/config | 3 ++- regtest/basic/rt63c-mpi/config | 2 +- regtest/basic/rt63c/config | 2 +- 9 files changed, 12 insertions(+), 9 deletions(-) diff --git a/regtest/basic/rt-ghost-1/config b/regtest/basic/rt-ghost-1/config index 83a65f73d..7b2cb650e 100644 --- a/regtest/basic/rt-ghost-1/config +++ b/regtest/basic/rt-ghost-1/config @@ -1,3 +1,3 @@ type=driver -plumed_needs="matheval" arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt-maxent-1/config b/regtest/basic/rt-maxent-1/config index 513d265c8..abf1fa487 100644 --- a/regtest/basic/rt-maxent-1/config +++ b/regtest/basic/rt-maxent-1/config @@ -1,3 +1,3 @@ type=driver -plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt-maxent-2/config b/regtest/basic/rt-maxent-2/config index 513d265c8..8d96fd6b8 100644 --- a/regtest/basic/rt-maxent-2/config +++ b/regtest/basic/rt-maxent-2/config @@ -1,3 +1,4 @@ type=driver -plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +export PLUMED_USE_LEPTON=yes + diff --git a/regtest/basic/rt-maxent-3/config b/regtest/basic/rt-maxent-3/config index c19de798f..cf1eacb4d 100644 --- a/regtest/basic/rt-maxent-3/config +++ b/regtest/basic/rt-maxent-3/config @@ -1,5 +1,6 @@ mpiprocs=6 type=driver -plumed_needs="matheval" # this is to test a different name arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 6 --dump-forces-fmt=%8.4f" +export PLUMED_USE_LEPTON=yes + diff --git a/regtest/basic/rt-maxent-4/config b/regtest/basic/rt-maxent-4/config index 2dacd25cd..2cd7d1f8c 100644 --- a/regtest/basic/rt-maxent-4/config +++ b/regtest/basic/rt-maxent-4/config @@ -1,4 +1,4 @@ mpiprocs=6 type=driver -plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f --debug-dd" +export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt-maxent-5/config b/regtest/basic/rt-maxent-5/config index 3d1aed0c1..16036960e 100644 --- a/regtest/basic/rt-maxent-5/config +++ b/regtest/basic/rt-maxent-5/config @@ -1,4 +1,4 @@ mpiprocs=6 type=driver -plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.4f --debug-dd" +export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt23/config b/regtest/basic/rt23/config index 36ac59817..4fae92952 100644 --- a/regtest/basic/rt23/config +++ b/regtest/basic/rt23/config @@ -1,4 +1,5 @@ type=driver # this is to test a different name arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces.xyz --dump-forces-fmt=%10.6f" -plumed_needs="matheval" +export PLUMED_USE_LEPTON=yes + diff --git a/regtest/basic/rt63c-mpi/config b/regtest/basic/rt63c-mpi/config index 9e7954b34..fbe364f0b 100644 --- a/regtest/basic/rt63c-mpi/config +++ b/regtest/basic/rt63c-mpi/config @@ -1,4 +1,4 @@ type=driver mpiprocs=2 -plumed_needs="matheval" arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f --debug-dd" +export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt63c/config b/regtest/basic/rt63c/config index 20ada5f71..fc77b1e66 100644 --- a/regtest/basic/rt63c/config +++ b/regtest/basic/rt63c/config @@ -1,3 +1,3 @@ type=driver -plumed_needs="matheval" arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" +export PLUMED_USE_LEPTON=yes -- GitLab