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Added RMSD optimalAlignment GPU implementation #859

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Added RMSD optimalAlignment GPU implementation #859

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56a391e
Added RMSD optimalAlignment ArrayFire-GPU
zhang954527 Sep 5, 2022
be24fc5
Merge branch 'plumed:master' into rmsd-gpu
zhang954527 Sep 6, 2022
3898a3d
applied astyle
zhang954527 Sep 6, 2022
9e60334
Added RMSD ArrayFire-GPU regtest
zhang954527 Sep 6, 2022
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1 change: 1 addition & 0 deletions regtest/basic/rt0-gpu/COLVAR
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# check that this file is backupped
6 changes: 6 additions & 0 deletions regtest/basic/rt0-gpu/COLVAR.reference
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#! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.force2
0.000000 1.496 1.643 1.496 1.643 1.337 1.486 1.336 1.486 2.329 2.130 16.381 6.550 13.100
0.050000 1.502 1.650 1.503 1.650 1.347 1.497 1.347 1.496 2.332 2.128 16.452 6.294 12.589
0.100000 1.503 1.653 1.504 1.653 1.351 1.502 1.350 1.501 2.324 2.120 16.461 6.262 12.525
0.150000 1.502 1.653 1.502 1.654 1.350 1.503 1.350 1.503 2.308 2.108 16.433 6.361 12.721
0.200000 1.496 1.649 1.496 1.649 1.347 1.500 1.346 1.499 2.278 2.080 16.340 6.696 13.392
1 change: 1 addition & 0 deletions regtest/basic/rt0-gpu/Makefile
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include ../../scripts/test.make
1 change: 1 addition & 0 deletions regtest/basic/rt0-gpu/bck.0.COLVAR.reference
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# check that this file is backupped
6 changes: 6 additions & 0 deletions regtest/basic/rt0-gpu/config
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type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart"
extra_files="../../trajectories/trajectory.xyz"
plumed_needs="arrayfire"
PLUMED_ALLOW_SKIP_ON_TRAVIS=yes
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