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Merged
gtribello merged 7 commits into from
Jul 7, 2025
Merged

module functions on the GPU #1298

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495ed4d
simplifying FunctionOutput
Iximiel Jul 1, 2025
c95fe5d
Preparing FunctionSetup for openacc
Iximiel Jul 1, 2025
4f816be
Applying some changes to function/BESSEL
Iximiel Jul 1, 2025
8e70ce0
more or less than and between can be run on the GPU
Iximiel Jul 1, 2025
f31dab7
Added also COMBINE
Iximiel Jul 1, 2025
ec6834d
updated gpu.md
Iximiel Jul 2, 2025
910712f
Merge branch 'master' into gpu/functionOfMatVec
Iximiel Jul 7, 2025
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5 changes: 5 additions & 0 deletions new-manual/gpu.md
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Expand Up @@ -50,6 +50,11 @@ It is also possible to pass some extra options by exporting or specifying the th
- [INSPHERE](INSPHERE.md)
- adjmat
- [CONTACT_MATRIX](CONTACT_MATRIX.md)
- function
- [LESS_THAN](LESS_THAN.md)
- [MORE_THAN](MORE_THAN.md)
- [BETWEEN](BETWEEN.md)
- [COMBINE](COMBINE.md)
- matrixtools
- [MATRIX_PRODUCT](MATRIX_PRODUCT.md)
- [MATRIX_VECTOR_PRODUCT](MATRIX_VECTOR_PRODUCT.md)
2 changes: 1 addition & 1 deletion regtest/targetGPU/rt-adjmat-eigvecs/plumed.dat
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Expand Up @@ -7,6 +7,6 @@ eigv4: SELECT_COMPONENTS ARG=diag.vecs-1 COMPONENTS=4
eigv5: SELECT_COMPONENTS ARG=diag.vecs-1 COMPONENTS=5
eigv6: SELECT_COMPONENTS ARG=diag.vecs-1 COMPONENTS=6
eigv7: SELECT_COMPONENTS ARG=diag.vecs-1 COMPONENTS=7
cc: COMBINE ARG=eigv1,eigv2,eigv3,eigv4,eigv5,eigv6,eigv7 COEFFICIENTS=1,2,3,4,5,6,7 POWERS=2,2,3,4,3,2,1 PERIODIC=NO NORMALIZE
cc: COMBINE ARG=eigv1,eigv2,eigv3,eigv4,eigv5,eigv6,eigv7 COEFFICIENTS=1,2,3,4,5,6,7 POWERS=2,2,3,4,3,2,1 PERIODIC=NO NORMALIZE USEGPU
PRINT ARG=cc FILE=colvar FMT=%8.4f
BIASVALUE ARG=cc
1 change: 1 addition & 0 deletions regtest/targetGPU/rt-multicolvar-filters/Makefile
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@@ -0,0 +1 @@
include ../../scripts/test.make
6 changes: 6 additions & 0 deletions regtest/targetGPU/rt-multicolvar-filters/colvar.reference
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#! FIELDS time d1_m d1_ltm d1_mtm d1_bt1m d1_bt2m
0.000000 2.2713 1.2137 2.4776 2.0375 3.1830
0.050000 2.2754 1.2362 2.4781 2.0957 3.1959
0.100000 2.2785 1.2487 2.4795 2.1196 3.2319
0.150000 2.2799 1.2551 2.4799 2.1201 3.2387
0.200000 2.2761 1.2554 2.4753 2.1159 3.2374
4 changes: 4 additions & 0 deletions regtest/targetGPU/rt-multicolvar-filters/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"
extra_files="../../trajectories/trajectory.xyz"
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