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Added a regtest on fibonacci sphere stuff with neighbor list
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| include ../../scripts/test.make |
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| 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" |
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regtest/crystallization/rt-fibonacci-neighbors/mykde.xyz.reference
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| 144 | ||
| Grid converted to xyz file | ||
| X 0.0000 -0.0001 0.0000 | ||
| X -0.0000 -0.0001 -0.0000 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X 0.0328 -0.1666 -0.0428 | ||
| X -0.2303 -0.6301 0.0407 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X -0.0008 -0.0068 -0.0030 | ||
| X -0.0001 -0.0006 0.0003 | ||
| X 0.0212 -0.0423 -0.0078 | ||
| X -0.0214 -0.0406 -0.0089 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X 0.0578 -0.2994 -0.1843 | ||
| X -0.6092 -1.0333 0.3530 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X -0.0000 -0.0000 0.0000 | ||
| X 0.0244 -0.0387 -0.0206 | ||
| X -0.3800 -0.4406 -0.0157 | ||
| X 0.0004 -0.0006 0.0004 | ||
| X -0.0000 -0.0003 -0.0003 | ||
| X -0.0001 -0.0002 0.0001 | ||
| X 0.0000 -0.0000 -0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 0.0000 -0.0002 0.0002 | ||
| X 0.0003 -0.0005 -0.0005 | ||
| X -0.0318 -0.0282 0.0101 | ||
| X 0.0002 -0.0002 0.0001 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X -0.0000 -0.0000 0.0000 | ||
| X 0.0002 -0.0002 -0.0001 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 0.6438 -0.8099 1.0013 | ||
| X 0.0002 -0.0007 -0.0011 | ||
| X -0.0001 -0.0000 0.0000 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 0.0002 -0.0191 0.0337 | ||
| X 0.0001 -0.0001 -0.0001 | ||
| X -0.0018 -0.0009 0.0002 | ||
| X 1.1777 -0.7479 0.8938 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X -0.0000 -0.0000 0.0000 | ||
| X 0.0001 -0.0001 -0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 3.1931 -3.7962 8.6127 | ||
| X 0.1915 -0.2011 -0.4704 | ||
| X -0.0038 -0.0016 0.0018 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X -0.0001 -0.0002 0.0005 | ||
| X 0.0160 -0.0061 -0.0114 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 6.1119 -2.6530 7.1805 | ||
| X 0.0002 -0.0017 -0.0065 | ||
| X -0.0000 -0.0000 0.0000 | ||
| X 0.0000 -0.0000 -0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 1.8448 -2.7449 13.2225 | ||
| X 0.0376 -0.0126 -0.0545 | ||
| X -0.0002 -0.0000 0.0001 | ||
| X 0.0029 -0.0005 0.0016 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X -0.0000 -0.0000 0.0000 | ||
| X 0.0190 -0.0025 -0.0081 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X 0.7140 -0.1378 1.3425 | ||
| X 0.0288 -0.0088 -0.1113 | ||
| X -0.0000 -0.0000 0.0000 | ||
| X 0.0000 -0.0000 0.0000 | ||
| X -0.0000 -0.0000 -0.0000 | ||
| X -0.0005 -0.0001 0.0070 | ||
| X 0.0008 -0.0000 -0.0008 | ||
| X -0.0000 0.0000 0.0000 | ||
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| X -0.0000 0.0000 -0.0000 | ||
| X -0.0000 0.0000 0.0000 | ||
| X 0.0000 0.0000 -0.0000 | ||
| X -0.0000 0.0000 -0.0000 | ||
| X 0.0424 0.0143 0.1517 | ||
| X 0.0005 0.0001 -0.0010 | ||
| X -0.0015 0.0002 0.0006 | ||
| X 0.0000 0.0000 0.0000 | ||
| X -0.0000 0.0000 -0.0000 | ||
| X -0.0000 0.0000 0.0001 | ||
| X 0.0001 0.0000 -0.0001 | ||
| X -0.0000 0.0000 -0.0000 | ||
| X 0.0000 0.0000 0.0000 | ||
| X 0.0000 0.0000 -0.0000 | ||
| X -0.0001 0.0000 0.0001 | ||
| X 0.0000 0.0000 0.0000 | ||
| X -0.0000 0.0000 -0.0000 | ||
| X 0.0001 0.0005 0.0018 | ||
| X 0.0000 0.0000 -0.0000 | ||
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| X 0.0000 0.0000 0.0000 | ||
| X -0.0000 0.0000 -0.0000 | ||
| X -0.0000 0.0000 0.0000 | ||
| X 0.0000 0.0000 -0.0000 | ||
| X -0.0000 0.0000 -0.0000 | ||
| X 0.0329 0.0344 0.0765 | ||
| X 0.0000 0.0000 -0.0001 | ||
| X -0.1620 0.0826 0.0872 | ||
| X 0.0000 0.0000 0.0000 | ||
| X -0.0011 0.0010 -0.0017 | ||
| X -0.0015 0.0048 0.0093 | ||
| X 0.0000 0.0000 -0.0000 | ||
| X -0.0007 0.0004 -0.0000 | ||
| X 0.1343 0.1109 0.1423 | ||
| X -0.0001 0.0030 -0.0050 | ||
| X -0.0000 0.0000 0.0000 | ||
| X 0.0000 0.0000 -0.0000 | ||
| X -0.0001 0.0000 -0.0000 | ||
| X 0.2179 0.7861 1.1347 | ||
| X 0.0475 0.0639 -0.0771 | ||
| X -0.0947 0.0720 0.0269 | ||
| X 0.0002 0.0001 0.0001 | ||
| X -1.1281 2.4860 -2.9541 | ||
| X -0.0000 0.0000 0.0000 | ||
| 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 |
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| b1: BOND_DIRECTIONS GROUP=1-5 SWITCH={RATIONAL D_0=2.0 R_0=0.5 D_MAX=5.0} | ||
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| h: HISTOGRAM VECTORS=b1 CONCENTRATION=100 GRID_BIN=144 | ||
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| GRID_TO_XYZ GRID=h FILE=mykde.xyz UNITS=A PRECISION=4 |
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