Updated scripts

dftfeDevelopers · Sep 16, 2024 · 370d162 · 370d162
1 parent 0f98786
commit 370d162
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Showing 5 changed files with 8 additions and 9 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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