Commit 45494307 authored by Doak, Peter W's avatar Doak, Peter W
Browse files

adding capabilities flag

parent babaf9dc
### IPythonNotebook template
# Temporary data
.ipynb_checkpoints/
### Python template
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class
# C extensions
*.so
# Distribution / packaging
.Python
env/
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
*.egg-info/
.installed.cfg
*.egg
# PyInstaller
# Usually these files are written by a python script from a template
# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec
# Installer logs
pip-log.txt
pip-delete-this-directory.txt
# Unit test / coverage reports
htmlcov/
.tox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*,cover
.hypothesis/
# Translations
*.mo
*.pot
# Django stuff:
*.log
local_settings.py
# Flask instance folder
instance/
# Scrapy stuff:
.scrapy
# Sphinx documentation
docs/_build/
# PyBuilder
target/
# IPython Notebook
.ipynb_checkpoints
# pyenv
.python-version
# celery beat schedule file
celerybeat-schedule
# dotenv
.env
# virtualenv
venv/
ENV/
# Spyder project settings
.spyderproject
# Rope project settings
.ropeproject
### CMake template
CMakeCache.txt
CMakeFiles
CMakeScripts
Makefile
cmake_install.cmake
install_manifest.txt
### C template
# Object files
*.o
*.ko
*.obj
*.elf
# Precompiled Headers
*.gch
*.pch
# Libraries
*.lib
*.a
*.la
*.lo
# Shared objects (inc. Windows DLLs)
*.dll
*.so.*
*.dylib
# Executables
*.exe
*.out
*.app
*.i*86
*.x86_64
*.hex
# Debug files
*.dSYM/
### C++ template
# Compiled Object files
*.slo
# Fortran module files
*.mod
# Compiled Static libraries
*.lai
*.x
*.pyc
a.out
.idea/
.svn/
.hg/
*.d
*.png
*_0*
*.gz
*.eps
GPATH
GTAGS
GRTAGS
*.s
*.ii
# emacs
*~
\#*\#
.\#*
......@@ -4,7 +4,7 @@
#PBS -M your_email
#PBS -N abinit_t23
#PBS -q batch
#PBS -l nodes=1:ppn=32
#PBS -l nodes=1:ppn=32:hw32
#PBS -l walltime=4:00:00
#PBS -W group_list=cades-cnms
#PBS -l qos=condo
......
......@@ -4,7 +4,7 @@
#PBS -M your_email@ornl.gov
#PBS -N NiO110_bulk
#PBS -q batch
#PBS -l nodes=2:ppn=32
#PBS -l nodes=2:ppn=32:hw32
#PBS -l walltime=00:30:00
#PBS -W group_list=cades-cnms
#PBS -l qos=condo
......
......@@ -4,7 +4,7 @@
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=1:ppn=32
#PBS -l nodes=1:ppn=32:hw32
#PBS -l walltime=0:10:00
#PBS -l naccesspolicy=singlejob
#PBS -W group_list=cades-cnms
......
#!/bin/bash
#PBS -S /bin/bash
#PBS -m be
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=2:ppn=32
#PBS -l walltime=4:00:00
#PBS -l naccesspolicy=singlejob
#PBS -W group_list=cades-cnms
#PBS -l qos=condo
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR
#this can be useful to see from outside shells
cat $PBS_NODEFILE >pbs_nodefile
#VASP runs including significant communication especially for SCALAPACK run
#slower than they should. Refrain from using more than ~1 cpu per atom
#past 64 or 128 cores LSCALAPACK=.FALSE.
module load env/cades-cnms
module load vasp
mpirun -v --report-bindings ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out
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......@@ -4,7 +4,7 @@
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=2:ppn=32
#PBS -l nodes=2:ppn=32:hw32
#PBS -l walltime=4:00:00
#PBS -l naccesspolicy=singlejob
#PBS -W group_list=cades-cnms
......
......@@ -4,7 +4,7 @@
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=2:ppn=32
#PBS -l nodes=2:ppn=32:hw32
#PBS -l walltime=00:10:00
#PBS -l naccesspolicy=singlejob
#PBS -W group_list=cades-cnms
......
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