diff --git a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc index 7e9e8e4be..804f2ffc3 100644 --- a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc +++ b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc @@ -1,5 +1,5 @@ #!/ccs/home/dsambit/frontier/bin/rc -#SBATCH -A mat239 +#SBATCH -A nti115 #SBATCH -J gputests #SBATCH -t 1:00:00 #SBATCH -p batch @@ -8,10 +8,10 @@ #SBATCH --ntasks-per-gpu 1 #SBATCH --gpu-bind closest -OMP_NUM_THREADS = 1 +OMP_NUM_THREADS=1 MPICH_VERSION_DISPLAY=1 MPICH_ENV_DISPLAY=1 -MPICH_OFI_NIC_POLICY = NUMA +MPICH_OFI_NIC_POLICY=NUMA MPICH_GPU_SUPPORT_ENABLED=1 MPICH_SMP_SINGLE_COPY_MODE=NONE diff --git a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.sh b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.sh index 05ea04fdc..f37134dfc 100644 --- a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.sh +++ b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.sh @@ -8,14 +8,13 @@ #SBATCH --ntasks-per-gpu 1 #SBATCH --gpu-bind closest -export OMP_NUM_THREADS = 1 +export OMP_NUM_THREADS=1 export MPICH_VERSION_DISPLAY=1 export MPICH_ENV_DISPLAY=1 -export MPICH_OFI_NIC_POLICY = NUMA +export MPICH_OFI_NIC_POLICY=NUMA export MPICH_GPU_SUPPORT_ENABLED=1 export MPICH_SMP_SINGLE_COPY_MODE=NONE - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$INST/lib export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$INST/lib/lib64 export LD_LIBRARY_PATH=$CRAY_LD_LIBRARY_PATH:$LD_LIBRARY_PATH diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_2_spin_gpu b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_2_spin_gpu index d952a8f5f..fa3c1099b 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_2_spin_gpu +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_2_spin_gpu @@ -65,7 +65,7 @@ SCF iterations converged to the specified tolerance after: 36 iterations. Energy computations (Hartree) ------------------- - Total energy: -1666.91407297 + Total energy: -1666.91407284 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- diff --git a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc index b14e0b349..9adc570b4 100644 --- a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc +++ b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc @@ -1,5 +1,5 @@ #!/ccs/home/dsambit/frontier/bin/rc -#SBATCH -A mat239 +#SBATCH -A nti115 #SBATCH -J gputests #SBATCH -t 1:00:00 #SBATCH -p batch diff --git a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript6GCDs6MPITasks.rc b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript6GCDs6MPITasks.rc index 1edb04be0..72690c02d 100644 --- a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript6GCDs6MPITasks.rc +++ b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript6GCDs6MPITasks.rc @@ -1,5 +1,5 @@ #!/ccs/home/dsambit/frontier/bin/rc -#SBATCH -A mat239 +#SBATCH -A nti115 #SBATCH -J gputests #SBATCH -t 1:00:00 #SBATCH -p batch