From e11a1b408408d4c01f2c596e2cedbecc952433bf Mon Sep 17 00:00:00 2001 From: hanatok <summersnow9403@gmail.com> Date: Fri, 15 Sep 2017 09:36:38 +0800 Subject: [PATCH] Add more regtest for drr module. --- regtest/drr/rt-pmf1d/Makefile | 1 + regtest/drr/rt-pmf1d/config | 5 +++ .../drr/rt-pmf1d/eabf_dist.UI.count.reference | 11 +++++++ .../drr/rt-pmf1d/eabf_dist.UI.grad.reference | 11 +++++++ .../rt-pmf1d/eabf_dist.UI.hist.grad.reference | 33 +++++++++++++++++++ .../drr/rt-pmf1d/eabf_dist.UI.pmf.reference | 8 +++++ .../rt-pmf1d/eabf_dist.abf.count.reference | 9 +++++ .../drr/rt-pmf1d/eabf_dist.abf.grad.reference | 9 +++++ .../drr/rt-pmf1d/eabf_dist.abf.pmf.reference | 8 +++++ .../rt-pmf1d/eabf_dist.czar.count.reference | 9 +++++ .../rt-pmf1d/eabf_dist.czar.grad.reference | 9 +++++ .../drr/rt-pmf1d/eabf_dist.czar.pmf.reference | 8 +++++ regtest/drr/rt-pmf1d/plumed.dat | 2 ++ 13 files changed, 123 insertions(+) create mode 100644 regtest/drr/rt-pmf1d/Makefile create mode 100644 regtest/drr/rt-pmf1d/config create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.UI.pmf.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.abf.count.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.abf.grad.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.abf.pmf.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.czar.count.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.czar.grad.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.czar.pmf.reference create mode 100644 regtest/drr/rt-pmf1d/plumed.dat diff --git a/regtest/drr/rt-pmf1d/Makefile b/regtest/drr/rt-pmf1d/Makefile new file mode 100644 index 000000000..3703b27ce --- /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 000000000..a254d2b06 --- /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 000000000..fc3c53347 --- /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 000000000..e3ea6a45c --- /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 000000000..9e85e2343 --- /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 000000000..36d98ea93 --- /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 000000000..a65cd79cf --- /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 000000000..587854a39 --- /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 000000000..08338c6d4 --- /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 000000000..a65cd79cf --- /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 000000000..587854a39 --- /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 000000000..08338c6d4 --- /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 000000000..121ae94aa --- /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 -- GitLab