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Adding an openACC interface to ParallelTaskManager
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| @@ -0,0 +1 @@ | ||
| include ../../scripts/test.make |
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| @@ -0,0 +1,18 @@ | ||
| #! FIELDS time s | ||
| 0.000000 0.7573 | ||
| 1.000000 1.6646 | ||
| 2.000000 1.9691 | ||
| 3.000000 -1.2167 | ||
| 4.000000 -1.6262 | ||
| 5.000000 -1.8506 | ||
| 6.000000 4.4897 | ||
| 7.000000 1.2951 | ||
| 8.000000 2.8732 | ||
| 9.000000 2.3174 | ||
| 10.000000 -4.3075 | ||
| 11.000000 -8.4136 | ||
| 12.000000 7.2961 | ||
| 13.000000 8.5847 | ||
| 14.000000 8.2910 | ||
| 15.000000 -1.8952 | ||
| 16.000000 2.1077 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,8 @@ | ||
| type=driver | ||
| plumed_modules=adjmat | ||
| plumed_needs=openacc | ||
| # this is to test a different name | ||
| arg="--plumed plumed.dat --ixyz isomers.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num" | ||
| extra_files="../../trajectories/isomers.xyz" | ||
|
|
||
| #export NVCOMPILER_ACC_NOTIFY=31 |
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| @@ -0,0 +1,18 @@ | ||
| #! FIELDS time d1.x.1 d1.x.2 d1.x.3 d1.x.4 d1.y.1 d1.y.2 d1.y.3 d1.y.4 d1.z.1 d1.z.2 d1.z.3 d1.z.4 | ||
| 0.000000 0.0349 1.2189 -1.1986 1.2542 0.1000 0.0000 0.0000 0.0000 1.4281 -0.6972 -0.6990 -0.6838 | ||
| 1.000000 -1.0085 -0.2722 1.3697 -0.3422 -0.4756 0.9293 -0.4358 0.8056 -0.8899 1.1123 -0.1841 1.0559 | ||
| 2.000000 -0.6415 0.0295 1.3139 -0.5080 -0.3282 0.5719 -0.3265 1.0080 -1.1241 1.2266 -0.1740 0.9215 | ||
| 3.000000 -0.5915 -0.9411 1.0296 -1.7792 -0.3400 0.5342 -0.8005 -0.4337 -1.2246 0.9550 0.7641 1.6111 | ||
| 4.000000 -0.7926 -0.9457 1.0312 -1.8951 -0.3975 0.6527 -0.8467 -0.5062 -1.1066 0.9054 0.7215 1.5535 | ||
| 5.000000 0.0000 -0.0001 -0.0001 2.3553 -0.0002 0.0004 0.0003 0.7362 1.3603 -3.1787 -2.5362 -0.5879 | ||
| 6.000000 1.1228 -0.7229 0.4510 0.5006 0.3351 0.3700 2.0460 2.8229 0.7407 -1.1646 -0.3634 -1.6486 | ||
| 7.000000 1.2345 -0.8330 -1.2891 -0.1949 0.0765 1.0326 -0.2482 1.3623 0.7321 0.2186 -0.8073 0.0109 | ||
| 8.000000 -0.3506 -0.3098 1.9074 0.9343 1.4049 -1.3604 1.6535 0.7281 -0.5897 -0.0054 -0.2458 -0.8933 | ||
| 9.000000 -0.9126 0.0005 2.1704 1.2585 1.2125 -1.4460 1.2590 0.1408 -0.0445 -0.2656 -0.2915 -0.7640 | ||
| 10.000000 -0.2213 0.8583 -2.2342 -0.8996 -0.6755 0.6967 -0.4680 0.0639 1.3616 -0.8201 -0.9867 -0.9826 | ||
| 11.000000 -0.3456 0.3785 -0.7698 -2.1998 0.0000 0.0000 0.0000 0.0000 1.3115 -1.3343 -0.9857 -4.4684 | ||
| 12.000000 0.8251 -1.2653 3.5115 2.2458 1.1870 -0.4803 0.8911 1.2587 0.0175 0.2264 -0.7517 -0.3697 | ||
| 13.000000 0.6494 -1.3074 3.5553 2.0817 1.3651 -0.6526 1.2988 1.6105 -0.0068 0.0037 -0.0055 -0.0075 | ||
| 14.000000 0.6317 -1.0594 3.2400 2.0302 1.3393 -0.6851 1.3639 1.5568 0.2965 -0.4813 0.3131 -0.2549 | ||
| 15.000000 1.3994 -0.8011 -0.6698 -0.7412 -0.0313 -1.1291 1.2371 -1.1840 0.0051 0.0253 -0.0325 0.0268 | ||
| 16.000000 -0.5124 0.1731 0.4018 0.1810 -1.4004 0.0218 1.3914 0.0283 -0.2924 1.3325 -0.5482 1.3312 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,272 @@ | ||
| 14 | ||
| 1.3093 0.1000 -0.6520 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -0.2531 0.8235 1.0942 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 0.1939 0.9252 0.8500 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -2.2823 -1.0400 2.1056 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -2.6022 -1.0977 2.0738 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 2.3551 0.7368 -4.9425 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 1.3515 5.5741 -2.4358 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -1.0824 2.2232 0.1544 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 2.1813 2.4262 -1.7342 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 2.5167 1.1663 -1.3656 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -2.4968 -0.3829 -1.4279 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -2.9367 0.0000 -5.4769 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 5.3172 2.8565 -0.8775 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 4.9790 3.6218 -0.0161 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 4.8426 3.5749 -0.1266 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| -0.8127 -1.1073 0.0247 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 | ||
| 14 | ||
| 0.2435 0.0410 1.8231 | ||
| X 2.0000 2.0000 2.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -1.0000 -1.0000 -1.0000 | ||
| X 1.0000 1.0000 1.0000 | ||
| X -2.0000 -2.0000 -2.0000 | ||
| 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 0.0000 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 |
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| @@ -0,0 +1,8 @@ | ||
| #original test was 3 task of 3 components, this is 4 task of 3 componets, so I can manage better where the 3 comes from | ||
| d1: DISTANCE COMPONENTS ATOMS1=1,2 ATOMS2=3,4 ATOMS3=5,6 ATOMS4=1,6 USEGPU | ||
| v: VSTACK ARG=d1.x,d1.y,d1.z | ||
| vT: TRANSPOSE ARG=v | ||
| s: SUM ARG=vT PERIODIC=NO | ||
| PRINT ARG=d1.* FILE=dists FMT=%8.4f | ||
| PRINT ARG=s FILE=colvar FMT=%8.4f | ||
| BIASVALUE ARG=s |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1 @@ | ||
| include ../../scripts/test.make |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| type=driver | ||
| # this is to test a different name | ||
| plumed_needs=openacc | ||
| arg="--plumed plumed.dat --ixyz isomers.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num" | ||
| extra_files="../../trajectories/isomers.xyz" | ||
|
|
||
| #export NVCOMPILER_ACC_NOTIFY=31 |
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