Add new tests

LLNL · Jan 23, 2025 · c25c614 · c25c614
1 parent 1340d30
commit c25c614
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diff --git a/tests/PinnedH2O_3DOF/job.basis_test1 b/tests/PinnedH2O_3DOF/job.basis_test1
@@ -0,0 +1,34 @@
+#!/bin/tcsh
+#SBATCH -N 2
+#SBATCH -t 0:10:00
+#SBATCH -p pbatch
+
+date
+
+setenv OMP_NUM_THREADS 1
+#setenv KMP_DETERMINISTIC_REDUCTION 1
+
+set ncpus = 64
+
+set maindir = /p/lustre2/cheung26/mgmol-20241220
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = ${maindir}/build_quartz/libROM/build/examples/misc/combine_samples
+
+set basis_tag = "test1"
+set snapshot_files = ""
+
+set bondlength_one = 1.00
+set bondlength_two = 1.00
+set bondangle = 0.0
+echo "bondlength1: $bondlength_one, bondlength2: $bondlength_two, bondangle: $bondangle"
+set tag = ${bondlength_one}_${bondlength_two}_${bondangle}
+set snapshot_files = "$snapshot_files data/${tag}/orbital_snapshot"
+
+echo "Snapshot files: $snapshot_files"
+
+set basis_file = "data/PinnedH2O_3DOF_orbitals_basis_${basis_tag}"
+srun -n $ncpus $exe -f $basis_file $snapshot_files > data/basis_${basis_tag}_PinnedH2O_3DOF.out
+
+date
diff --git a/tests/PinnedH2O_3DOF/job.basis_test2 b/tests/PinnedH2O_3DOF/job.basis_test2
@@ -0,0 +1,39 @@
+#!/bin/tcsh
+#SBATCH -N 2
+#SBATCH -t 0:10:00
+#SBATCH -p pbatch
+
+date
+
+setenv OMP_NUM_THREADS 1
+#setenv KMP_DETERMINISTIC_REDUCTION 1
+
+set ncpus = 64
+
+set maindir = /p/lustre2/cheung26/mgmol-20241220
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = ${maindir}/build_quartz/libROM/build/examples/misc/combine_samples
+
+set basis_tag = "test2"
+set snapshot_files = ""
+
+set bondlength_one = 1.00
+set bondlength_two = 1.00
+set bondangle = 0.0
+echo "bondlength1: $bondlength_one, bondlength2: $bondlength_two, bondangle: $bondangle"
+set tag = ${bondlength_one}_${bondlength_two}_${bondangle}
+set snapshot_files = "$snapshot_files data/${tag}/orbital_snapshot"
+
+set bondangle = 1.0
+echo "bondlength1: $bondlength_one, bondlength2: $bondlength_two, bondangle: $bondangle"
+set tag = ${bondlength_one}_${bondlength_two}_${bondangle}
+set snapshot_files = "$snapshot_files data/${tag}/orbital_snapshot"
+
+echo "Snapshot files: $snapshot_files"
+
+set basis_file = "data/PinnedH2O_3DOF_orbitals_basis_${basis_tag}"
+srun -n $ncpus $exe -f $basis_file $snapshot_files > data/basis_${basis_tag}_PinnedH2O_3DOF.out
+
+date
diff --git a/tests/PinnedH2O_3DOF/job.online_test1 b/tests/PinnedH2O_3DOF/job.online_test1
@@ -0,0 +1,30 @@
+#!/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-20241220
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = testPinnedH2O_3DOF
+
+#cp $maindir/build_quartz/tests/$exe .
+
+set cfg_online = mgmol_online_test1.cfg
+
+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 -p pdebug -n $ncpus $exe -c $cfg_online -i coords_1.00_1.00_0.0.in
+
+date
diff --git a/tests/PinnedH2O_3DOF/job.online_test2 b/tests/PinnedH2O_3DOF/job.online_test2
@@ -0,0 +1,31 @@
+#!/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-20241220
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = testPinnedH2O_3DOF
+
+#cp $maindir/build_quartz/tests/$exe .
+
+set cfg_online = mgmol_online_test2.cfg
+
+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 -p pdebug -n $ncpus $exe -c $cfg_online -i coords_1.00_1.00_0.0.in
+#python3 test.py srun -p pdebug -n $ncpus $exe $cfg_online coords_1.00_1.00_0.0.in .
+
+date
diff --git a/tests/PinnedH2O_3DOF/mgmol_online_test1.cfg b/tests/PinnedH2O_3DOF/mgmol_online_test1.cfg
@@ -0,0 +1,37 @@
+verbosity=2
+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=quench
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+solver=PSD
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+[Restart]
+output_level=4
+[ROM.offline]
+basis_file=data/PinnedH2O_3DOF_orbitals_basis_test1
+[ROM.basis]
+compare_md=false
+number_of_orbital_basis=4
diff --git a/tests/PinnedH2O_3DOF/mgmol_online_test2.cfg b/tests/PinnedH2O_3DOF/mgmol_online_test2.cfg
@@ -0,0 +1,41 @@
+verbosity=2
+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=quench
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+solver=PSD
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+nempty=4
+[Restart]
+output_level=4
+[DensityMatrix]
+solver=MVP
+nb_inner_it=20
+[ROM.offline]
+basis_file=data/PinnedH2O_3DOF_orbitals_basis_5_5
+[ROM.basis]
+compare_md=false
+number_of_orbital_basis=8