Add scripts

LLNL · Oct 16, 2024 · a27efba · a27efba
1 parent 23db1ee
commit a27efba
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Showing 5 changed files with 86 additions and 7 deletions.
diff --git a/examples/PinnedH2O/job.basis → examples/PinnedH2O/job.basis_1_50 b/examples/PinnedH2O/job.basis → examples/PinnedH2O/job.basis_1_50
@@ -10,7 +10,7 @@ setenv OMP_NUM_THREADS 1
 
 set ncpus = 64
 
-set maindir = /p/lustre2/cheung26/mgmol-20240919
+set maindir = /p/lustre2/cheung26/mgmol-20241012
 
 setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
@@ -27,6 +27,6 @@ echo "Snapshot files: $snapshot_files"
 
 set basis_file = "PinnedH2O_orbitals_basis_${increment_md_steps}_${num_md_steps}"
 
-srun -n $ncpus $exe -f $basis_file $snapshot_files > basis_${increment_md_steps}_${num_md_steps}_Pinned_H2O.out
+srun -n $ncpus $exe -f $basis_file $snapshot_files > basis_${increment_md_steps}_${num_md_steps}_PinnedH2O.out
 
 date
diff --git a/examples/PinnedH2O/job.rom → examples/PinnedH2O/job.offline b/examples/PinnedH2O/job.rom → examples/PinnedH2O/job.offline
@@ -10,7 +10,7 @@ setenv OMP_NUM_THREADS 1
 
 set ncpus = 64
 
-set maindir = /p/lustre2/cheung26/mgmol-20240815
+set maindir = /p/lustre2/cheung26/mgmol-20241012
 
 setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
@@ -20,8 +20,8 @@ cp $maindir/install_quartz/bin/$exe .
 
 set datadir = $maindir/examples/PinnedH2O
 
-set cfg_rom = mgmol_rom.cfg
-cp $datadir/$cfg_rom .
+set cfg_offline = mgmol_offline.cfg
+cp $datadir/$cfg_offline .
 
 cp $datadir/coords.in .
 
@@ -30,6 +30,6 @@ ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .
 
 source $maindir/scripts/modules.quartz
 
-srun -n $ncpus $exe -c $cfg_rom -i coords.in > rom_PinnedH2O.out
+srun -n $ncpus $exe -c $cfg_offline -i coords.in > offline_PinnedH2O.out
 
 date
diff --git a/examples/PinnedH2O/job.rom_1_50 b/examples/PinnedH2O/job.rom_1_50
@@ -0,0 +1,39 @@
+#!/bin/tcsh
+#SBATCH -N 2
+#SBATCH -t 1:00:00
+#SBATCH -p pbatch
+
+date
+
+setenv OMP_NUM_THREADS 1
+#setenv KMP_DETERMINISTIC_REDUCTION 1
+
+set ncpus = 64
+
+set maindir = /p/lustre2/cheung26/mgmol-20241012
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = mgmol-opt
+
+cp $maindir/install_quartz/bin/$exe .
+
+set datadir = $maindir/examples/PinnedH2O
+
+set increment_md_steps = 1
+set num_md_steps = 50
+set basis_file = PinnedH2O_orbitals_basis_${increment_md_steps}_${num_md_steps}
+
+set cfg_rom = mgmol_rom_${increment_md_steps}_${num_md_steps}.cfg
+cp $datadir/$cfg_rom .
+
+cp $datadir/coords.in .
+
+ln -s -f $maindir/potentials/pseudo.O_ONCV_PBE_SG15 .
+ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .
+
+source $maindir/scripts/modules.quartz
+
+srun -n $ncpus $exe -c $cfg_rom -i coords.in > rom_${increment_md_steps}_${num_md_steps}_PinnedH2O.out
+
+date
diff --git a/examples/PinnedH2O/mgmol_rom.cfg → examples/PinnedH2O/mgmol_offline.cfg b/examples/PinnedH2O/mgmol_rom.cfg → examples/PinnedH2O/mgmol_offline.cfg
@@ -18,7 +18,7 @@ pseudopotential=pseudo.H_ONCV_PBE_SG15
 [Run]
 type=MD
 [MD]
-num_steps=50
+num_steps=500
 dt=40.
 thermostat=ON
 [Thermostat]

diff --git a/examples/PinnedH2O/mgmol_rom_1_50.cfg b/examples/PinnedH2O/mgmol_rom_1_50.cfg
@@ -0,0 +1,40 @@
+verbosity=1
+xcFunctional=PBE
+FDtype=Mehrstellen
+[Mesh]
+nx=64
+ny=64
+nz=64
+[Domain]
+ox=-6.
+oy=-6.
+oz=-6.
+lx=12.
+ly=12.
+lz=12.
+[Potentials]
+pseudopotential=pseudo.O_ONCV_PBE_SG15
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+[Run]
+type=MD
+[MD]
+num_steps=500
+dt=40.
+thermostat=ON
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+[Restart]
+output_level=4
+[ROM.offline]
+basis_file=PinnedH2O_orbitals_basis_1_50
+[ROM.basis]
+compare_md=false
+number_of_orbital_basis=39