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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12493 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-09-11 16:54:14 +00:00
parent 978269a4ce
commit 3564238044
5 changed files with 22 additions and 17 deletions
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18
examples/cuda/README
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@ -1,15 +1,18 @@
These example scripts can be run with the USER-CUDA These example scripts can be run with the USER-CUDA package, assuming
package, assuming you built LAMMPS with the package. you built LAMMPS with the package and the precision you want.
Note that these benchmark problems are identical to those in the
examples/cuda directory which use the USER-CUDA package.
You can run any of the scripts as follows. You can also reset the You can run any of the scripts as follows. You can also reset the
x,y,z variables in the command line to change the size of the problem. x,y,z variables in the command line to change the size of the problem.
With USER-CUDA on 1 GPU: With the USER-CUDA package on 1 GPU:
lmp_machine -c on -sf cuda < in.cuda.melt.2.5 lmp_machine -c on -sf cuda < in.cuda.melt.2.5
lmp_machine -c on -sf cuda < in.cuda.phosphate lmp_machine -c on -sf cuda -v x 6 -v y 6 -v z 6 < in.cuda.phosphate
With USER-CUDA on 2 GPUs: With the USER-CUDA package on 2 GPUs:
mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.melt.2.5 mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.melt.2.5
mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.rhodo mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.rhodo
@ -18,4 +21,7 @@ CPU-only:
lmp_machine in.cuda.melt.2.5 lmp_machine in.cuda.melt.2.5
mpirun -np 4 lmp_machine < in.cuda.melt.5.0 mpirun -np 4 lmp_machine < in.cuda.melt.5.0
mpirun -np 8 lmp_machine < in.cuda.rhodo mpirun -np 8 lmp_machine -v x 1 -v y 1 -v z 2 < in.cuda.rhodo
Note that with the USER-CUDA package you must insure the number of MPI
tasks equals the number of GPUs (both per node).

4
examples/cuda/in.cuda.melt.2.5
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@ -27,5 +27,5 @@ neigh_modify delay 0 every 20 check no
fix 1 all nve fix 1 all nve
thermo 100 thermo 100
run 5000 run 1000

4
examples/cuda/in.cuda.melt.5.0
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@ -27,5 +27,5 @@ neigh_modify delay 0 every 20 check no
fix 1 all nve fix 1 all nve
thermo 100 thermo 100
run 5000 run 1000

10
examples/cuda/in.cuda.phosphate
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@ -24,10 +24,8 @@ kspace_style pppm 1e-5
neighbor 2.0 bin neighbor 2.0 bin
thermo 100 thermo 100
timestep 0.001
timestep 0.001
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
run 1000
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
run 200

3
examples/cuda/in.cuda.rhodo
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@ -23,10 +23,11 @@ replicate $x $y $z
fix 1 all shake 0.0001 5 0 m 1.0 a 232 fix 1 all shake 0.0001 5 0 m 1.0 a 232
fix 2 all npt temp 300.0 300.0 100.0 & fix 2 all npt temp 300.0 300.0 100.0 &
z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
special_bonds charmm special_bonds charmm
thermo 100 thermo 100
thermo_style multi thermo_style multi
timestep 2.0 timestep 2.0
run 1000 run 200