- First, git clone the project
git clone https://github.com/softmaterialslab/np-electrostatics-lab.git
- Then, load the required modules using following command:
module swap PrgEnv-cray PrgEnv-gnu && module load boost/1.65.0 && module load gsl
- Next, go to the root directory:
cd np-electrostatics-lab
- Then, install the project:
make install
- Fianlly, submit the job:
make cluster-submit
- All outputs from the simulation will be stored in the data folder when the simulation is completed.
- Load the necessary modules: module load gsl && module load openmpi/3.0.1 && module load boost/1_67_0
- Make sure to export BOOST_LIBDIR environment variable with location to the lib directory:
export BOOST_LIBDIR=/opt/boost/gnu/openmpi_ib/lib/
- Also make sure to export OMP_NUM_THREADS environment variable with maximum threads available in your CPU:
export OMP_NUM_THREADS=16
- First, git clone the project
git clone https://github.com/softmaterialslab/np-electrostatics-lab.git
- Go to np-electrostatics-lab directory:
cd np-electrostatics-lab
- You should provide the following make command to make the project. This will create the executable and Install the executable (np_electrostatics_lab) into bin directory (That is np-electrostatics-lab/bin)
make local-install
- Next, go to the bin directory:
cd bin
- Now you are ready to run the executable with aprun command using the following method:
- Spehre:
time mpirun -np 2 -N 16 ./np_electrostatics_lab -a 2.6775 -b 14.28 -e 2 -E 78.5 -V -60 -v 1 -g 1082 -m 6 -t 0.001 -s 10000 -p 100 -f 10 -M 6 -T 0.001 -k 0.0025 -q 0.001 -L 5 -l 5 -S 10000000 -P 100000 -F 100 -X 10000 -U 1000 -Y 500000 -W 1000000 -B 0.025
- Disk:
time mpirun -np 2 -N 16 ./np_electrostatics_lab -a 2.6775 -b 14.28 -e 2 -E 78.5 -V -60 -v 1 -g 1082 -m 6 -t 0.001 -s 10000 -p 100 -f 10 -M 6 -T 0.001 -k 0.0025 -q 0.001 -L 5 -l 5 -S 10000000 -P 100000 -F 100 -X 10000 -U 1000 -Y 500000 -W 1000000 -R 0.1 -B 0.4 -G "Disk"
- Spehre: