diff --git a/test_harness/compile_all_executables.sh b/test_harness/compile_all_executables.sh index f443665ecb51f32b6765a79c085b90aa2d9b6f3a..20ef6341daae37065cdebd43986efa6ef2425d62 100755 --- a/test_harness/compile_all_executables.sh +++ b/test_harness/compile_all_executables.sh @@ -3,77 +3,36 @@ # This script does nothing but compile all executables, to be used later in the test. # Import modules we will need -module purge -module load GNU/4.4.5 MPICH2/1.4.1p1 CUDA/6.0 -module load autoconf/2.69 automake/1.15 ############### -# MPI Compile # +# Serial Code # ############### - -# Compile for MPI -cd .. -./configure --enable-openmp=no --enable-mpi=yes -make clean && make -cd test_harness - module purge -module load GNU/4.8.2 OpenMPI/1.6.5 CUDA/6.0 -module load autoconf/2.69 automake/1.15 - -####################### -# MPI_Not_GPU Compile # -####################### - -# Requires an added layer of complexity when dealing with both the mpi_gpu and mpi_not_gpu versions, because they compile to the same name. -# Need to rename the mpi_not_gpu executable before compiling for mpi_gpu - -# Make clean both versions +module load GNU/6.2 +# Compile for serial (sPuReMD/bin/spuremd) cd .. -./configure --enable-openmp=no --enable-mpi-gpu=yes -make clean -./configure --enable-openmp=no --enable-mpi-not-gpu=yes -mv PG-PuReMD/bin/pg-puremd-not-gpu PG-PuReMD/bin/pg-puremd -make clean +./configure --enable-openmp=no --enable-serial=yes +make cd test_harness -# Compile mpi_not_gpu then rename executable +############### +# MPI Compile # +############### +module purge +module load GNU/6.2 OpenMPI/2.0.2 +# Compile for MPI (PuReMD/bin/puremd) cd .. +./configure --enable-openmp=no --enable-mpi-old=yes make -mv PG-PuReMD/bin/pg-puremd PG-PuReMD/bin/pg-puremd-not-gpu cd test_harness ################### # MPI-GPU Compile # ################### - module purge -module load GNU/4.8.2 OpenMPI/1.6.5 CUDA/6.0 -module load autoconf/2.69 automake/1.15 - -# Compile for MPI-GPU +module load GNU/6.2 OpenMPI/2.0.2 CUDA/9.0 +# Compile for MPI-GPU (PG-PuReMD/bin/pg-puremd) cd .. ./configure --enable-openmp=no --enable-mpi-gpu=yes make cd test_harness - -echo "Attempted to compile all executables, check if any errors before this point" - - - - - - - - - - - - - - - - - - - diff --git a/test_harness/short_jobs.sh b/test_harness/short_jobs.sh index 41789ca7fb350739e66a8bfd7a6c99ebf4152f2f..3f2869a0323deda1cdb52433ad68bc3e2c44412a 100755 --- a/test_harness/short_jobs.sh +++ b/test_harness/short_jobs.sh @@ -10,14 +10,35 @@ cd "${PBS_O_WORKDIR}" # Import modules we will need module purge -module load GNU/4.4.5 MPICH2/1.4.1p1 CUDA/6.0 +module load GNU/6.2 OpenMPI/2.0.2 CUDA/9.0 ############ -# MPI Runs # +# Serial Runs # ############ +../sPuReMD/bin/spuremd ../data/benchmarks/water/water_6540.pdb ../data/benchmarks/water/ffield.water water_6540_control_serial + +mv water.6540.log water.6540_serial.log +mv water.6540.out water.6540_serial.out +mv water.6540.pot water.6540_serial.pot +mv water.6540.trj water.6540_serial.trj + +../sPuReMD/bin/spuremd ../data/benchmarks/silica/silica_6000.pdb ../data/benchmarks/silica/ffield-bio silica_6000_control_serial + +mv silica.6000.log silica.6000_serial.log +mv silica.6000.out silica.6000_serial.out +mv silica.6000.pot silica.6000_serial.pot +mv silica.6000.trj silica.6000_serial.trj + +../sPuReMD/bin/spuremd ../data/benchmarks/metal/zno_6912.pdb ../data/benchmarks/metal/ffield.zno zno_6912_control_serial -# Run, after each run we must rename the output files, or another run will overwrite it +mv zno.6912.log zno.6912_serial.log +mv zno.6912.out zno.6912_serial.out +mv zno.6912.pot zno.6912_serial.pot +mv zno.6912.trj zno.6912_serial.trj +############ +# MPI Runs # +############ mpirun -np 2 ../PuReMD/bin/puremd ../data/benchmarks/water/water_6540.pdb ../data/benchmarks/water/ffield.water water_6540_control mv water.6540.log water.6540_mpi.log @@ -42,74 +63,23 @@ mv zno.6912.trj zno.6912_mpi.trj ################ # MPI-GPU Runs # ################ - -module purge -module load GNU/4.8.2 OpenMPI/1.6.5 CUDA/6.0 - -mpirun -np 2 ../PG-PuReMD/bin/pg-puremd ../data/benchmarks/water/water_6540.pdb ../data/benchmarks/water/ffield.water water_6540_control +mpirun -np 2 ../PG-PuReMD/bin/pg-puremd ../data/benchmarks/water/water_6540.pdb ../data/benchmarks/water/ffield.water water_6540_control_gpu mv water.6540.log water.6540_mpi_gpu.log mv water.6540.out water.6540_mpi_gpu.out mv water.6540.pot water.6540_mpi_gpu.pot mv water.6540.trj water.6540_mpi_gpu.trj -mpirun -np 2 ../PG-PuReMD/bin/pg-puremd ../data/benchmarks/silica/silica_6000.pdb ../data/benchmarks/silica/ffield-bio silica_6000_control +mpirun -np 2 ../PG-PuReMD/bin/pg-puremd ../data/benchmarks/silica/silica_6000.pdb ../data/benchmarks/silica/ffield-bio silica_6000_control_gpu mv silica.6000.log silica.6000_mpi_gpu.log mv silica.6000.out silica.6000_mpi_gpu.out mv silica.6000.pot silica.6000_mpi_gpu.pot mv silica.6000.trj silica.6000_mpi_gpu.trj -mpirun -np 2 ../PG-PuReMD/bin/pg-puremd ../data/benchmarks/metal/zno_6912.pdb ../data/benchmarks/metal/ffield.zno zno_6912_control +mpirun -np 2 ../PG-PuReMD/bin/pg-puremd ../data/benchmarks/metal/zno_6912.pdb ../data/benchmarks/metal/ffield.zno zno_6912_control_gpu mv zno.6912.log zno.6912_mpi_gpu.log mv zno.6912.out zno.6912_mpi_gpu.out mv zno.6912.pot zno.6912_mpi_gpu.pot mv zno.6912.trj zno.6912_mpi_gpu.trj - -#################### -# MPI-NOT-GPU Runs # -#################### - -mpirun -np 2 ../PG-PuReMD/bin/pg-puremd-not-gpu ../data/benchmarks/water/water_6540.pdb ../data/benchmarks/water/ffield.water water_6540_control - -mv water.6540.log water.6540_mpi_not_gpu.log -mv water.6540.out water.6540_mpi_not_gpu.out -mv water.6540.pot water.6540_mpi_not_gpu.pot -mv water.6540.trj water.6540_mpi_not_gpu.trj - -mpirun -np 2 ../PG-PuReMD/bin/pg-puremd-not-gpu ../data/benchmarks/silica/silica_6000.pdb ../data/benchmarks/silica/ffield-bio silica_6000_control - -mv silica.6000.log silica.6000_mpi_not_gpu.log -mv silica.6000.out silica.6000_mpi_not_gpu.out -mv silica.6000.pot silica.6000_mpi_not_gpu.pot -mv silica.6000.trj silica.6000_mpi_not_gpu.trj - -mpirun -np 2 ../PG-PuReMD/bin/pg-puremd-not-gpu ../data/benchmarks/metal/zno_6912.pdb ../data/benchmarks/metal/ffield.zno zno_6912_control - -mv zno.6912.log zno.6912_mpi_not_gpu.log -mv zno.6912.out zno.6912_mpi_not_gpu.out -mv zno.6912.pot zno.6912_mpi_not_gpu.pot -mv zno.6912.trj zno.6912_mpi_not_gpu.trj - - - - - - - - - - - - - - - - - - - - - - diff --git a/test_harness/sim_test_master.sh b/test_harness/sim_test_master.sh index 203c5ac61a72f10d5ccc7240417f8da7127e976a..62f31080b7b02a6ef23a839b81001981cf04049a 100755 --- a/test_harness/sim_test_master.sh +++ b/test_harness/sim_test_master.sh @@ -6,7 +6,7 @@ # ############################################### -./compile_all_executables.sh +#./compile_all_executables.sh # Will be submitting multiple jobs # First, one for all the short jobs @@ -16,17 +16,17 @@ qsub short_jobs.sh qsub med_jobs.sh # Finally, one for each of the long jobs -qsub water_long_mpi.sh -qsub water_long_mpi_gpu.sh -qsub water_long_mpi_not_gpu.sh - -qsub silica_long_mpi.sh -qsub silica_long_mpi_gpu.sh -qsub silica_long_mpi_not_gpu.sh - -qsub bilayer_long_mpi.sh -qsub bilayer_long_mpi_gpu.sh -qsub bilayer_long_mpi_not_gpu.sh +#qsub water_long_mpi.sh +#qsub water_long_mpi_gpu.sh +#qsub water_long_mpi_not_gpu.sh +# +#qsub silica_long_mpi.sh +#qsub silica_long_mpi_gpu.sh +#qsub silica_long_mpi_not_gpu.sh +# +#qsub bilayer_long_mpi.sh +#qsub bilayer_long_mpi_gpu.sh +#qsub bilayer_long_mpi_not_gpu.sh echo "All jobs submitted"