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Commit c8943218 authored by Giovanni Bussi's avatar Giovanni Bussi
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Added regtest for RESTART

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#! FIELDS time mu1 vol md.bias
0.000000 1.163 127.933 0.000
0.050000 1.131 127.933 0.950
0.100000 1.098 127.933 1.759
0.150000 1.080 127.933 2.578
0.200000 1.087 127.933 3.651
#! FIELDS time mu1 vol md.bias
0.000000 1.163 127.933 0.000
0.050000 1.131 127.933 0.950
0.100000 1.098 127.933 1.759
0.150000 1.080 127.933 2.578
0.200000 1.087 127.933 3.651
#! FIELDS time mu1 vol md.bias
0.000000 1.163 127.933 4.223
0.050000 1.131 127.933 5.638
0.100000 1.098 127.933 6.497
0.150000 1.080 127.933 7.153
0.200000 1.087 127.933 8.302
#! FIELDS time mu1 vol sigma_mu1 sigma_vol height biasf
#! SET multivariate false
0 1.162646040831079 127.932640011072 0.1 0.2 1 1
0.05 1.130546273059004 127.932640011072 0.1 0.2 1 1
0.1 1.097928292824707 127.932640011072 0.1 0.2 1 1
0.15 1.080244153391634 127.932640011072 0.1 0.2 1 1
0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
#! FIELDS time mu1 vol sigma_mu1 sigma_vol height biasf
#! SET multivariate false
0 1.162646040831079 127.932640011072 0.1 0.2 1 1
0.05 1.130546273059004 127.932640011072 0.1 0.2 1 1
0.1 1.097928292824707 127.932640011072 0.1 0.2 1 1
0.15 1.080244153391634 127.932640011072 0.1 0.2 1 1
0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
#! FIELDS time mu1 vol sigma_mu1 sigma_vol height biasf
#! SET multivariate false
0 1.162646040831079 127.932640011072 0.1 0.2 1 1
0.05 1.130546273059004 127.932640011072 0.1 0.2 1 1
0.1 1.097928292824707 127.932640011072 0.1 0.2 1 1
0.15 1.080244153391634 127.932640011072 0.1 0.2 1 1
0.2 1.086854650075657 127.932640011072 0.1 0.2 1 1
../scripts/test.make
\ No newline at end of file
type=driver
# this is to test a different name
arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f
--box 5.0388,5.0388,5.0388"
extra_files="../trajectories/trajectory.xyz"
RESTART
mu1: DISTANCE ATOMS=1,10
vol: VOLUME
METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md
PRINT ...
STRIDE=1
ARG=mu1,vol,md.bias
FILE=COLVAR FMT=%6.3f
... PRINT
FLUSH STRIDE=100
ENDPLUMED
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