diff --git a/regtest/drr/rt-pmf1d/Makefile b/regtest/drr/rt-pmf1d/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/drr/rt-pmf1d/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/drr/rt-pmf1d/config b/regtest/drr/rt-pmf1d/config new file mode 100644 index 0000000000000000000000000000000000000000..a254d2b0630ea4ad327cbb3717259e1188c8bf53 --- /dev/null +++ b/regtest/drr/rt-pmf1d/config @@ -0,0 +1,5 @@ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference new file mode 100644 index 0000000000000000000000000000000000000000..fc3c53347d600e0993c0814c9f4f2e323275ec1f --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference @@ -0,0 +1,11 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + +-0.500000000 0 +0.500000000 0 +1.500000000 4 +2.500000000 0 +3.500000000 0 +4.500000000 0 +5.500000000 0 + diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference new file mode 100644 index 0000000000000000000000000000000000000000..e3ea6a45cbc0508337c3c6483ec6c7ec1fd326b3 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference @@ -0,0 +1,11 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + +-0.500000000 0.000000000 +0.500000000 0.000000000 +1.500000000 53.438807842 +2.500000000 0.000000000 +3.500000000 0.000000000 +4.500000000 0.000000000 +5.500000000 0.000000000 + diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference new file mode 100644 index 0000000000000000000000000000000000000000..9e85e2343e56c1a72c6ba29b9d37a4bb26e12186 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference @@ -0,0 +1,33 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + +-0.500000000 0.000000000 +0.500000000 0.000000000 +1.500000000 0.000000000 +2.500000000 0.000000000 +3.500000000 0.000000000 +4.500000000 0.000000000 +5.500000000 0.000000000 + +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + +-0.500000000 0.000000000 +0.500000000 0.000000000 +1.500000000 692.508883276 +2.500000000 0.000000000 +3.500000000 0.000000000 +4.500000000 0.000000000 +5.500000000 0.000000000 + +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + +-0.500000000 0.000000000 +0.500000000 0.000000000 +1.500000000 53.438807842 +2.500000000 0.000000000 +3.500000000 0.000000000 +4.500000000 0.000000000 +5.500000000 0.000000000 + diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.pmf.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.pmf.reference new file mode 100644 index 0000000000000000000000000000000000000000..36d98ea9398d3569fc3b60c73ceff497590bc2a3 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.pmf.reference @@ -0,0 +1,8 @@ +-1 0 +0 0 +1 0 +2 53.4388 +3 53.4388 +4 53.4388 +5 53.4388 +6 53.4388 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.abf.count.reference b/regtest/drr/rt-pmf1d/eabf_dist.abf.count.reference new file mode 100644 index 0000000000000000000000000000000000000000..a65cd79cf43996f50666843bf549f904e2d7ca61 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.abf.count.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0 + 0.500000000 0 + 1.500000000 4 + 2.500000000 0 + 3.500000000 0 + 4.500000000 0 + 5.500000000 0 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.abf.grad.reference b/regtest/drr/rt-pmf1d/eabf_dist.abf.grad.reference new file mode 100644 index 0000000000000000000000000000000000000000..587854a39aa6048f28eb01d30d15cbdd4daa6c45 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.abf.grad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.abf.pmf.reference b/regtest/drr/rt-pmf1d/eabf_dist.abf.pmf.reference new file mode 100644 index 0000000000000000000000000000000000000000..08338c6d423215fe33bdf55969a98267d311e8ca --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.abf.pmf.reference @@ -0,0 +1,8 @@ +-1.000000000 0.000000000 +0.000000000 0.000000000 +1.000000000 0.000000000 +2.000000000 -0.496740662 +3.000000000 -0.496740662 +4.000000000 -0.496740662 +5.000000000 -0.496740662 +6.000000000 -0.496740662 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.czar.count.reference b/regtest/drr/rt-pmf1d/eabf_dist.czar.count.reference new file mode 100644 index 0000000000000000000000000000000000000000..a65cd79cf43996f50666843bf549f904e2d7ca61 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.czar.count.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0 + 0.500000000 0 + 1.500000000 4 + 2.500000000 0 + 3.500000000 0 + 4.500000000 0 + 5.500000000 0 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.czar.grad.reference b/regtest/drr/rt-pmf1d/eabf_dist.czar.grad.reference new file mode 100644 index 0000000000000000000000000000000000000000..587854a39aa6048f28eb01d30d15cbdd4daa6c45 --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.czar.grad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.czar.pmf.reference b/regtest/drr/rt-pmf1d/eabf_dist.czar.pmf.reference new file mode 100644 index 0000000000000000000000000000000000000000..08338c6d423215fe33bdf55969a98267d311e8ca --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.czar.pmf.reference @@ -0,0 +1,8 @@ +-1.000000000 0.000000000 +0.000000000 0.000000000 +1.000000000 0.000000000 +2.000000000 -0.496740662 +3.000000000 -0.496740662 +4.000000000 -0.496740662 +5.000000000 -0.496740662 +6.000000000 -0.496740662 diff --git a/regtest/drr/rt-pmf1d/plumed.dat b/regtest/drr/rt-pmf1d/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..121ae94aa87ae2352bbca9a4cdd56bf3cbbbf0d5 --- /dev/null +++ b/regtest/drr/rt-pmf1d/plumed.dat @@ -0,0 +1,2 @@ +d1: DISTANCE ATOMS=1,2 +eabf_dist: DRR ARG=d1 GRID_MIN=-1.0 GRID_MAX=6.0 GRID_SPACING=1.0 OUTPUTFREQ=2 TEMP=300 UIESTIMATOR KAPPA=5 TEXTOUTPUT