From c4b59b4feb1d6fd6cae398557efe31c60016d522 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Fri, 19 Apr 2013 12:40:24 +0200 Subject: [PATCH] Regtest for CELL --- regtest/rt55/Makefile | 1 + regtest/rt55/cell.reference | 109 ++++ regtest/rt55/config | 3 + regtest/rt55/dcell.reference | 973 ++++++++++++++++++++++++++++++++++ regtest/rt55/dcelln.reference | 973 ++++++++++++++++++++++++++++++++++ regtest/rt55/dv.reference | 973 ++++++++++++++++++++++++++++++++++ regtest/rt55/dvn.reference | 973 ++++++++++++++++++++++++++++++++++ regtest/rt55/plumed.dat | 15 + regtest/rt55/trajectory.xyz | 324 +++++++++++ regtest/rt55/v.reference | 109 ++++ 10 files changed, 4453 insertions(+) create mode 100644 regtest/rt55/Makefile create mode 100644 regtest/rt55/cell.reference create mode 100644 regtest/rt55/config create mode 100644 regtest/rt55/dcell.reference create mode 100644 regtest/rt55/dcelln.reference create mode 100644 regtest/rt55/dv.reference create mode 100644 regtest/rt55/dvn.reference create mode 100644 regtest/rt55/plumed.dat create mode 100644 regtest/rt55/trajectory.xyz create mode 100644 regtest/rt55/v.reference diff --git a/regtest/rt55/Makefile b/regtest/rt55/Makefile new file mode 100644 index 000000000..275c4b504 --- /dev/null +++ b/regtest/rt55/Makefile @@ -0,0 +1 @@ +include ../scripts/test.make diff --git a/regtest/rt55/cell.reference b/regtest/rt55/cell.reference new file mode 100644 index 000000000..b94c54813 --- /dev/null +++ b/regtest/rt55/cell.reference @@ -0,0 +1,109 @@ +#! FIELDS time cell.ax cell.ay cell.az cell.bx cell.by cell.bz cell.cx cell.cy cell.cz + 0.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 -6.000000 -6.000000 6.000000 6.000000 + 1.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 + 2.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 -6.000000 6.000000 -6.000000 6.000000 + 3.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 0.000000 -6.000000 6.000000 6.000000 + 4.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 0.000000 0.000000 0.000000 6.000000 + 5.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 0.000000 6.000000 -6.000000 6.000000 + 6.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 6.000000 -6.000000 6.000000 6.000000 + 7.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 6.000000 0.000000 0.000000 6.000000 + 8.000000 6.000000 -6.000000 0.000000 0.000000 6.000000 6.000000 6.000000 -6.000000 6.000000 + 9.000000 6.000000 0.000000 0.000000 0.000000 6.000000 -6.000000 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0.324284 -0.234376 -0.427247 -0.421058 0.133040 0.203023 -0.338668 + 103.000000 -0.143294 0.050771 0.121143 -0.419335 -0.000856 0.292674 0.488074 0.489089 -0.041842 + 104.000000 -0.281440 0.467756 -0.073448 0.404793 -0.062082 0.016851 -0.146257 -0.210149 -0.232259 + 105.000000 -0.417947 0.268388 0.344332 0.461500 0.405369 0.279351 0.237030 -0.355691 -0.293232 + 106.000000 0.446214 0.187229 -0.347135 -0.211523 0.346331 -0.492831 -0.393793 0.447670 0.020586 + 107.000000 0.299607 0.094839 0.450413 0.102699 -0.226194 -0.278124 0.460279 -0.265156 -0.181266 diff --git a/regtest/rt55/config b/regtest/rt55/config new file mode 100644 index 000000000..f93ec1a97 --- /dev/null +++ b/regtest/rt55/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" diff --git a/regtest/rt55/dcell.reference b/regtest/rt55/dcell.reference new file mode 100644 index 000000000..0ed40adca --- /dev/null +++ b/regtest/rt55/dcell.reference @@ -0,0 +1,973 @@ +#! FIELDS time parameter cell.ax cell.ay cell.az cell.bx cell.by cell.bz cell.cx cell.cy cell.cz + 0.000000 0 -6.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 6.0000000000 0.0000000000 0.0000000000 + 0.000000 1 0.0000000000 -6.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 6.0000000000 0.0000000000 + 0.000000 2 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 6.0000000000 + 0.000000 3 6.0000000000 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 0.0000000000 + 0.000000 4 0.0000000000 6.0000000000 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 + 0.000000 5 0.0000000000 0.0000000000 6.0000000000 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 0.0000000000 -6.0000000000 + 0.000000 6 0.0000000000 0.0000000000 0.0000000000 6.0000000000 0.0000000000 0.0000000000 -6.0000000000 0.0000000000 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0.0000000000 0.0000000000 0.2651560000 + 107.000000 6 -0.4504130000 0.0000000000 0.0000000000 0.2781240000 0.0000000000 0.0000000000 0.1812660000 0.0000000000 0.0000000000 + 107.000000 7 0.0000000000 -0.4504130000 0.0000000000 0.0000000000 0.2781240000 0.0000000000 0.0000000000 0.1812660000 0.0000000000 + 107.000000 8 0.0000000000 0.0000000000 -0.4504130000 0.0000000000 0.0000000000 0.2781240000 0.0000000000 0.0000000000 0.1812660000 diff --git a/regtest/rt55/dcelln.reference b/regtest/rt55/dcelln.reference new file mode 100644 index 000000000..d6afff02c --- /dev/null +++ b/regtest/rt55/dcelln.reference @@ -0,0 +1,973 @@ +#! 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-0.0144423495 diff --git a/regtest/rt55/plumed.dat b/regtest/rt55/plumed.dat new file mode 100644 index 000000000..59636fada --- /dev/null +++ b/regtest/rt55/plumed.dat @@ -0,0 +1,15 @@ + +v: VOLUME +PRINT ARG=v FILE=v +DUMPDERIVATIVES ARG=v FILE=dv + +cell: CELL +PRINT ARG=cell.ax,cell.ay,cell.az,cell.bx,cell.by,cell.bz,cell.cx,cell.cy,cell.cz FILE=cell +DUMPDERIVATIVES ARG=cell.ax,cell.ay,cell.az,cell.bx,cell.by,cell.bz,cell.cx,cell.cy,cell.cz FILE=dcell + +# this is to check derivatives: +vn: VOLUME NUMERICAL_DERIVATIVES +celln: CELL NUMERICAL_DERIVATIVES +DUMPDERIVATIVES ARG=vn FILE=dvn +DUMPDERIVATIVES ARG=celln.ax,celln.ay,celln.az,celln.bx,celln.by,celln.bz,celln.cx,celln.cy,celln.cz FILE=dcelln + diff --git a/regtest/rt55/trajectory.xyz b/regtest/rt55/trajectory.xyz new file mode 100644 index 000000000..ff55a4ba7 --- /dev/null +++ b/regtest/rt55/trajectory.xyz @@ -0,0 +1,324 @@ +1 +6 -6 0 0 6 -6 -6 6 6 +Ar 1 1 0 +1 +6 -6 0 0 6 -6 0 0 6 +Ar 1 1 0 +1 +6 -6 0 0 6 -6 6 -6 6 +Ar 1 1 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a/regtest/rt55/v.reference b/regtest/rt55/v.reference new file mode 100644 index 000000000..85abb39cb --- /dev/null +++ b/regtest/rt55/v.reference @@ -0,0 +1,109 @@ +#! FIELDS time v + 0.000000 216.000000 + 1.000000 216.000000 + 2.000000 216.000000 + 3.000000 216.000000 + 4.000000 216.000000 + 5.000000 216.000000 + 6.000000 216.000000 + 7.000000 216.000000 + 8.000000 216.000000 + 9.000000 216.000000 + 10.000000 216.000000 + 11.000000 216.000000 + 12.000000 216.000000 + 13.000000 216.000000 + 14.000000 216.000000 + 15.000000 216.000000 + 16.000000 216.000000 + 17.000000 216.000000 + 18.000000 216.000000 + 19.000000 216.000000 + 20.000000 216.000000 + 21.000000 216.000000 + 22.000000 216.000000 + 23.000000 216.000000 + 24.000000 216.000000 + 25.000000 216.000000 + 26.000000 216.000000 + 27.000000 0.027896 + 28.000000 -0.001136 + 29.000000 -0.015557 + 30.000000 -0.000497 + 31.000000 0.077363 + 32.000000 0.037429 + 33.000000 -0.026271 + 34.000000 -0.073775 + 35.000000 -0.003275 + 36.000000 0.077025 + 37.000000 -0.043499 + 38.000000 -0.024803 + 39.000000 -0.041126 + 40.000000 -0.016952 + 41.000000 0.027003 + 42.000000 -0.148905 + 43.000000 0.026927 + 44.000000 0.043573 + 45.000000 -0.019651 + 46.000000 -0.038727 + 47.000000 0.051216 + 48.000000 0.010086 + 49.000000 -0.081411 + 50.000000 0.122346 + 51.000000 0.008506 + 52.000000 0.092313 + 53.000000 0.117913 + 54.000000 -0.019392 + 55.000000 0.011684 + 56.000000 0.002986 + 57.000000 -0.012843 + 58.000000 0.031640 + 59.000000 -0.044151 + 60.000000 0.001225 + 61.000000 0.067756 + 62.000000 0.070141 + 63.000000 0.080859 + 64.000000 -0.055948 + 65.000000 0.003653 + 66.000000 -0.077385 + 67.000000 0.074313 + 68.000000 0.030019 + 69.000000 -0.095600 + 70.000000 -0.000827 + 71.000000 0.035221 + 72.000000 0.008311 + 73.000000 0.011743 + 74.000000 0.029432 + 75.000000 -0.097474 + 76.000000 0.044833 + 77.000000 -0.024349 + 78.000000 -0.049168 + 79.000000 0.013583 + 80.000000 0.024796 + 81.000000 -0.066091 + 82.000000 -0.064113 + 83.000000 -0.016473 + 84.000000 0.008986 + 85.000000 0.110165 + 86.000000 -0.046534 + 87.000000 0.037059 + 88.000000 0.022101 + 89.000000 0.052033 + 90.000000 0.044885 + 91.000000 -0.048338 + 92.000000 0.018815 + 93.000000 0.061801 + 94.000000 0.007852 + 95.000000 0.011802 + 96.000000 -0.101077 + 97.000000 -0.067460 + 98.000000 -0.076541 + 99.000000 0.023312 + 100.000000 -0.025700 + 101.000000 0.045275 + 102.000000 -0.131003 + 103.000000 0.002073 + 104.000000 0.044684 + 105.000000 -0.027365 + 106.000000 0.124307 + 107.000000 0.014442 -- GitLab