From f5ab7a1bc6b2bd41cae4956e51640384f5697145 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Mon, 8 May 2017 19:29:01 +0100 Subject: [PATCH] Added a regtest on fibonacci sphere stuff with neighbor list --- .../rt-fibonacci-neighbors/Makefile | 1 + .../rt-fibonacci-neighbors/config | 4 + .../mykde.xyz.reference | 146 +++ .../rt-fibonacci-neighbors/plumed.dat | 5 + .../rt-fibonacci-neighbors/trajectory.xyz | 1015 +++++++++++++++++ 5 files changed, 1171 insertions(+) create mode 100644 regtest/crystallization/rt-fibonacci-neighbors/Makefile create mode 100644 regtest/crystallization/rt-fibonacci-neighbors/config create mode 100644 regtest/crystallization/rt-fibonacci-neighbors/mykde.xyz.reference create mode 100644 regtest/crystallization/rt-fibonacci-neighbors/plumed.dat create mode 100644 regtest/crystallization/rt-fibonacci-neighbors/trajectory.xyz diff --git a/regtest/crystallization/rt-fibonacci-neighbors/Makefile b/regtest/crystallization/rt-fibonacci-neighbors/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/crystallization/rt-fibonacci-neighbors/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/crystallization/rt-fibonacci-neighbors/config b/regtest/crystallization/rt-fibonacci-neighbors/config new file mode 100644 index 0000000000..86881dd730 --- /dev/null +++ b/regtest/crystallization/rt-fibonacci-neighbors/config @@ -0,0 +1,4 @@ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num" diff --git a/regtest/crystallization/rt-fibonacci-neighbors/mykde.xyz.reference b/regtest/crystallization/rt-fibonacci-neighbors/mykde.xyz.reference new file mode 100644 index 0000000000..fca6042116 --- /dev/null +++ b/regtest/crystallization/rt-fibonacci-neighbors/mykde.xyz.reference @@ -0,0 +1,146 @@ +144 +Grid converted to xyz file +X 0.0000 -0.0001 0.0000 +X 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+X 0.0000 0.0000 -0.0000 +X -0.0001 0.0001 -0.0000 +X 12.6815 22.4857 21.1626 +X 0.7136 3.3712 -3.4886 +X -0.0003 0.0003 0.0002 +X 0.0023 0.0024 0.0003 +X -0.4946 0.8039 -0.5697 +X -0.0011 0.0478 0.0431 +X 0.4105 0.6843 -0.4248 +X -0.0100 0.0121 0.0006 +X 0.0849 0.1383 0.0688 +X -0.5650 5.0714 -3.7799 +X -0.0000 0.0000 0.0000 +X 0.2993 0.4518 -0.0720 +X -0.0005 0.0010 -0.0003 +X 0.0746 0.3857 0.2226 +X 2.5084 10.8001 -5.6446 +X -0.0001 0.0001 0.0000 +X 0.2341 0.4989 0.0803 +X -0.0375 0.1721 -0.0690 +X -0.0000 0.0000 0.0000 +X 0.1546 0.5001 -0.1027 +X -0.0000 0.0000 -0.0000 +X 0.0012 0.0070 0.0015 +X 0.0000 0.0014 -0.0003 +X -0.0000 0.0000 0.0000 diff --git a/regtest/crystallization/rt-fibonacci-neighbors/plumed.dat b/regtest/crystallization/rt-fibonacci-neighbors/plumed.dat new file mode 100644 index 0000000000..9b7e2cabfe --- /dev/null +++ b/regtest/crystallization/rt-fibonacci-neighbors/plumed.dat @@ -0,0 +1,5 @@ +b1: BOND_DIRECTIONS GROUP=1-5 SWITCH={RATIONAL D_0=2.0 R_0=0.5 D_MAX=5.0} + +h: HISTOGRAM VECTORS=b1 CONCENTRATION=100 GRID_BIN=144 + +GRID_TO_XYZ GRID=h FILE=mykde.xyz UNITS=A PRECISION=4 diff --git a/regtest/crystallization/rt-fibonacci-neighbors/trajectory.xyz b/regtest/crystallization/rt-fibonacci-neighbors/trajectory.xyz new file mode 100644 index 0000000000..13fdd1145b --- /dev/null +++ b/regtest/crystallization/rt-fibonacci-neighbors/trajectory.xyz @@ -0,0 +1,1015 @@ +201 +10 10 10 +Ar 5 5 5 +Ar 7.82637e-05 1.31538 7.55605 +Ar 2.18959 0.470446 6.78865 +Ar 3.83502 5.19416 8.30965 +Ar 5.297 6.71149 0.0769819 +Ar 4.17486 6.86773 5.88977 +Ar 5.26929 0.919649 6.53919 +Ar 9.10321 7.62198 2.62453 +Ar 3.28234 6.32639 7.5641 +Ar 2.47039 9.8255 7.2266 +Ar 0.726859 6.31635 8.84707 +Ar 7.66495 4.77732 2.37774 +Ar 1.66507 4.86517 8.97656 +Ar 9.04653 5.04523 5.16292 +Ar 4.93977 2.66145 0.907329 +Ar 5.00707 3.84142 2.77082 +Ar 4.64446 9.4098 0.50084 +Ar 8.27817 1.25365 0.158677 +Ar 6.29543 7.36225 7.25412 +Ar 2.33195 3.06322 3.51015 +Ar 8.45982 4.12081 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