Difference between revisions of "LAMMPS"
(→MPICH2) |
|||
(One intermediate revision by the same user not shown) | |||
Line 11: | Line 11: | ||
|[http://lammps.sandia.gov/download.html#git git repo] | |[http://lammps.sandia.gov/download.html#git git repo] | ||
|Keeneland | |Keeneland | ||
− | | | + | |May 2012 |
|} | |} | ||
Line 39: | Line 39: | ||
cd examples/USER/cuda | cd examples/USER/cuda | ||
− | + | ||
+ | Then choose either method depending on your choice of MPI implementation: | ||
Latest revision as of 19:33, 21 May 2012
Link | Code Version | Machine | Date |
---|---|---|---|
Sandia website | git repo | Keeneland | May 2012 |
Building with TAU
To start copy over the file Makefile.keeneland to the src/MAKE directory. Then do,
configure TAU:
./configure -mpi -cuda=<cuda dir> -pdt=<pdt dir> make install
build LAMMPS:
cd src make yes-user-cuda cd ../lib/cuda make lib cd ../../src export TAU_MAKEFILE=<path to TAU>/x86_64/lib/Makefile.tau-icpc-mpi-pdt export TAU_OPTIONS='-optVerbose -optShared' make keeneland CC=tau_cc.sh CXX=tau_cxx.sh F90=tau_f90.sh LINK=tau_cc.sh
running:
cd examples/USER/cuda
Then choose either method depending on your choice of MPI implementation:
OPENMPI
Running with MPI on Keeneland by doing:
qlogin -V -l nodes=2:ppn=3 mpirun --mca btl_openib_flags 1 --mca mpi_leave_pinned 0 --mca \ btl_openib_warn_default_gid_prefix 0 -npernode 3 -np $NPROCS_3 --hostfile ${PBS_NODEFILE} \ tau_exec -T mpi,cupti,icpc -cupti \ /lustre/medusa/biersdor/mylammps/src/lmp_keeneland_tau_wgpu -cuda on -sf cuda < in.melt_2.5.cuda
MPICH2
As of this writing the USER/CUDA package requires mpich2 to run on more than one node. Here are the commands to get started:
qlogin -V -l nodes=2:ppn=3 mpdboot --totalnum=2 --ncpus=3 -f mpich_machines.txt cat mpich_machines.txt kid008.nics.utk.edu:3 kid009.nics.utk.edu:3 mpirun -np 6 tau_exec -T icpc,mpi,pdt,cupti,mpich2 -cupti /lustre/medusa/biersdor/mylammps/src/lmp_keeneland_tau_mpich2 -sf cuda -cuda on < in.melt_2.5.cuda