diff --git a/ChangeLog b/ChangeLog index ff770ff4..cdba5f28 100644 --- a/ChangeLog +++ b/ChangeLog @@ -2,6 +2,13 @@ -Date -Name -changes + +-------------- +November 25, 2025 +Name: Sayan Bhowmik +Changes: (src/xc/hubbard/occupationMatrix.c) +1. Bug fix in the atom counter for occupation matrix extrapolation. + -------------- November 19, 2025 Name: Qihao Cheng diff --git a/src/initialization.c b/src/initialization.c index 0c20420b..30d1c6bc 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -3722,7 +3722,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version November 19, 2025) *\n"); + fprintf(output_fp,"* SPARC (version November 25, 2025) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); diff --git a/src/xc/hubbard/occupationMatrix.c b/src/xc/hubbard/occupationMatrix.c index b877d2d0..45fb0a97 100644 --- a/src/xc/hubbard/occupationMatrix.c +++ b/src/xc/hubbard/occupationMatrix.c @@ -116,8 +116,8 @@ void init_occ_mat_scf(SPARC_OBJ *pSPARC) { } } } + atmcount++; } - atmcount++; } } } @@ -273,6 +273,7 @@ void occMatExtrapolation(SPARC_OBJ *pSPARC) { } } } + atmcount++; } } diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 01663c7e..2bf461fb 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -12,9 +12,9 @@ import math # Other parameters to run the test (can be changed by the user) -nprocs_tests = 48 # In default tests are run with 24 processors per node -nnodes_tests = 1 # In default tests are run with 1 node -npbs = 3 # By default (number of script files the tests are distributed to) +nprocs_tests = 12 # In default tests are run with 24 processors per node +nnodes_tests = 4 # In default tests are run with 1 node +npbs = 10 # By default (number of script files the tests are distributed to) launch_cluster_extension = ".sbatch" # extension of the file used to launch the jobs on the cluster by default it is .sbatch command_launch_extension = "sbatch" # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs) MPI_command = "mpirun -np 48" # MPI command to run the executable on the given cluster diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster index ae281802..3a0b1f70 100644 --- a/tests/samplescript_cluster +++ b/tests/samplescript_cluster @@ -1,8 +1,8 @@ #!/bin/bash #SBATCH -J SPARC_testsuite -#SBATCH -A gts-phanish6 # Account name +#SBATCH -A gts-phanish6-coda20 # Account name #SBATCH -p inferno -#SBATCH -N 2 --ntasks-per-node=24 +#SBATCH -N 4 --ntasks-per-node=12 #SBATCH --mem-per-cpu=7G #SBATCH -t1:00:00 cd $SLURM_SUBMIT_DIR