diff --git a/regtest/basic/rt80/COLVAR.reference b/regtest/basic/rt80/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..2de1d2b766d71b1016d2deaa29952e1cabeba444 --- /dev/null +++ b/regtest/basic/rt80/COLVAR.reference @@ -0,0 +1,8 @@ +#! FIELDS time mu1 phi md.bias +#! SET min_phi -pi +#! SET max_phi pi + 0.000000 1.163 0.497 -0.000 + 0.050000 1.131 0.444 -0.000 + 0.100000 1.098 0.398 0.480 + 0.150000 1.080 0.351 0.934 + 0.200000 1.087 0.314 1.403 diff --git a/regtest/basic/rt80/HILLS.0.reference b/regtest/basic/rt80/HILLS.0.reference new file mode 100644 index 0000000000000000000000000000000000000000..e78f843c321f7d72e3be25cd07559dda124e8602 --- /dev/null +++ b/regtest/basic/rt80/HILLS.0.reference @@ -0,0 +1,6 @@ +#! FIELDS time mu1 sigma_mu1 height biasf +#! SET multivariate false + 0.050000 1.130546 0.100000 0.500000 1.000000 + 0.100000 1.097928 0.100000 0.501269 1.000000 + 0.150000 1.080244 0.100000 0.500010 1.000000 + 0.200000 1.086855 0.100000 0.490273 1.000000 diff --git a/regtest/basic/rt80/HILLS.1.reference b/regtest/basic/rt80/HILLS.1.reference new file mode 100644 index 0000000000000000000000000000000000000000..e67d6ebb44cc23a2e1fb8fed14c09927f7157872 --- /dev/null +++ b/regtest/basic/rt80/HILLS.1.reference @@ -0,0 +1,8 @@ +#! FIELDS time phi sigma_phi height biasf +#! SET multivariate false +#! SET min_phi -pi +#! SET max_phi pi + 0.050000 0.443934 0.200000 0.500000 1.000000 + 0.100000 0.397591 0.200000 0.498731 1.000000 + 0.150000 0.350972 0.200000 0.499990 1.000000 + 0.200000 0.314416 0.200000 0.509727 1.000000 diff --git a/regtest/basic/rt80/Makefile b/regtest/basic/rt80/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt80/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt80/config b/regtest/basic/rt80/config new file mode 100644 index 0000000000000000000000000000000000000000..c84525b6501a6a90eb262fa4b1199789012383fd --- /dev/null +++ b/regtest/basic/rt80/config @@ -0,0 +1,5 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-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" diff --git 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ARG=mu1,phi SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md FMT=%14.6f FILE=HILLS.0,HILLS.1 TEMP=300 + +PRINT ... + STRIDE=1 + ARG=mu1,phi,md.bias + FILE=COLVAR FMT=%6.3f +... PRINT + +ENDPLUMED +