From 4e4cc4f9a705f509e23847e5ab6fdd462224c710 Mon Sep 17 00:00:00 2001 From: jakryd Date: Sat, 6 Apr 2019 16:29:48 +0200 Subject: [PATCH] update regtests --- regtest/maze/rt-bias/plumed.dat | 12 ++++++------ regtest/maze/rt-loss/plumed.dat | 4 ++-- .../rt-opt-memetic-sampling-heuristics/plumed.dat | 8 ++++---- regtest/maze/rt-opt-memetic-sampling/plumed.dat | 8 ++++---- regtest/maze/rt-opt-random-acceleration/plumed.dat | 8 ++++---- regtest/maze/rt-opt-random-walk/plumed.dat | 8 ++++---- regtest/maze/rt-opt-simulated-annealing/plumed.dat | 8 ++++---- regtest/maze/rt-opt-steered-md/plumed.dat | 8 ++++---- 8 files changed, 32 insertions(+), 32 deletions(-) diff --git a/regtest/maze/rt-bias/plumed.dat b/regtest/maze/rt-bias/plumed.dat index b4f8a7282a..6fe7c4ac75 100644 --- a/regtest/maze/rt-bias/plumed.dat +++ b/regtest/maze/rt-bias/plumed.dat @@ -1,12 +1,12 @@ UNITS LENGTH=A TIME=ps ENERGY=kcal/mol -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -RANDOM_WALK ... +MAZE_RANDOM_WALK ... LABEL=opt LOSS=l @@ -18,11 +18,11 @@ RANDOM_WALK ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... RANDOM_WALK +... MAZE_RANDOM_WALK p: POSITION ATOM=2635 NOPBC -OPTIMIZER_BIAS ... +MAZE_OPTIMIZER_BIAS ... LABEL=b ARG=p.x,p.y,p.z @@ -30,7 +30,7 @@ OPTIMIZER_BIAS ... BIASING_RATE=0.02 ALPHA=7.2 OPTIMIZER=opt -... OPTIMIZER_BIAS +... MAZE_OPTIMIZER_BIAS PRINT ... ARG=opt.sr,p.* diff --git a/regtest/maze/rt-loss/plumed.dat b/regtest/maze/rt-loss/plumed.dat index 0ac99ba055..3a926436e8 100644 --- a/regtest/maze/rt-loss/plumed.dat +++ b/regtest/maze/rt-loss/plumed.dat @@ -1,8 +1,8 @@ -LOSS ... +MAZE_LOSS ... LABEL=loss PARAMS=1,1,1 -... LOSS +... MAZE_LOSS PRINT ... ARG=* diff --git a/regtest/maze/rt-opt-memetic-sampling-heuristics/plumed.dat b/regtest/maze/rt-opt-memetic-sampling-heuristics/plumed.dat index 34654e7ae3..a2740ade12 100644 --- a/regtest/maze/rt-opt-memetic-sampling-heuristics/plumed.dat +++ b/regtest/maze/rt-opt-memetic-sampling-heuristics/plumed.dat @@ -1,10 +1,10 @@ -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -MEMETIC_SAMPLING ... +MAZE_MEMETIC_SAMPLING ... LABEL=opt N_ITER=5 @@ -29,7 +29,7 @@ MEMETIC_SAMPLING ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... MEMETIC_SAMPLING +... MAZE_MEMETIC_SAMPLING PRINT ... ARG=opt.sr diff --git a/regtest/maze/rt-opt-memetic-sampling/plumed.dat b/regtest/maze/rt-opt-memetic-sampling/plumed.dat index 8e55a09bce..81bc886cfa 100644 --- a/regtest/maze/rt-opt-memetic-sampling/plumed.dat +++ b/regtest/maze/rt-opt-memetic-sampling/plumed.dat @@ -1,10 +1,10 @@ -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -MEMETIC_SAMPLING ... +MAZE_MEMETIC_SAMPLING ... LABEL=opt N_ITER=5 @@ -24,7 +24,7 @@ MEMETIC_SAMPLING ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... MEMETIC_SAMPLING +... MAZE_MEMETIC_SAMPLING PRINT ... ARG=opt.sr diff --git a/regtest/maze/rt-opt-random-acceleration/plumed.dat b/regtest/maze/rt-opt-random-acceleration/plumed.dat index 6a54ef53d8..413aec1fdc 100644 --- a/regtest/maze/rt-opt-random-acceleration/plumed.dat +++ b/regtest/maze/rt-opt-random-acceleration/plumed.dat @@ -1,10 +1,10 @@ -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -RANDOM_ACCELERATION_MD ... +MAZE_RANDOM_ACCELERATION_MD ... LABEL=opt LOSS=l @@ -18,7 +18,7 @@ RANDOM_ACCELERATION_MD ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... RANDOM_ACCELERATION_MD +... MAZE_RANDOM_ACCELERATION_MD PRINT ... ARG=opt.sr diff --git a/regtest/maze/rt-opt-random-walk/plumed.dat b/regtest/maze/rt-opt-random-walk/plumed.dat index 9a487e68c0..ae05b14e55 100644 --- a/regtest/maze/rt-opt-random-walk/plumed.dat +++ b/regtest/maze/rt-opt-random-walk/plumed.dat @@ -1,12 +1,12 @@ UNITS LENGTH=A TIME=ps ENERGY=kcal/mol -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -RANDOM_WALK ... +MAZE_RANDOM_WALK ... LABEL=opt LOSS=l @@ -18,7 +18,7 @@ RANDOM_WALK ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... RANDOM_WALK +... MAZE_RANDOM_WALK PRINT ... ARG=opt.sr diff --git a/regtest/maze/rt-opt-simulated-annealing/plumed.dat b/regtest/maze/rt-opt-simulated-annealing/plumed.dat index e5b62ec8b0..38422c3d79 100644 --- a/regtest/maze/rt-opt-simulated-annealing/plumed.dat +++ b/regtest/maze/rt-opt-simulated-annealing/plumed.dat @@ -1,10 +1,10 @@ -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -SIMULATED_ANNEALING ... +MAZE_SIMULATED_ANNEALING ... LABEL=opt N_ITER=10 @@ -21,7 +21,7 @@ SIMULATED_ANNEALING ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... SIMULATED_ANNEALING +... MAZE_SIMULATED_ANNEALING PRINT ... ARG=opt.sr diff --git a/regtest/maze/rt-opt-steered-md/plumed.dat b/regtest/maze/rt-opt-steered-md/plumed.dat index 1c291e6d2c..e76be246a7 100644 --- a/regtest/maze/rt-opt-steered-md/plumed.dat +++ b/regtest/maze/rt-opt-steered-md/plumed.dat @@ -1,10 +1,10 @@ -LOSS ... +MAZE_LOSS ... LABEL=l PARAMS=1,1,1 -... LOSS +... MAZE_LOSS -STEERED_MD ... +MAZE_STEERED_MD ... LABEL=opt LOSS=l @@ -18,7 +18,7 @@ STEERED_MD ... NLIST NL_CUTOFF=7 NL_STRIDE=100 -... STEERED_MD +... MAZE_STEERED_MD PRINT ... ARG=opt.sr