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calcoloscientifico:software:python [17/12/2018 17:58] – roberto.alfiericalcoloscientifico:software:python [03/08/2021 10:46] (versione attuale) – fabio.spataro
Linea 76: Linea 76:
  
 <code> <code>
-#MYVE=~/virtualenvironment   # customize here+#MYVE=~/virtualenvironment # customize here
 MYVE=/hpc/group/T_HPC18A/virtualenvironment  MYVE=/hpc/group/T_HPC18A/virtualenvironment 
 mkdir -p $MYVE mkdir -p $MYVE
Linea 91: Linea 91:
  
 module load gnu/5.4.0 module load gnu/5.4.0
-module load openmpi/1.10.6+module load openmpi/1.10.7
 module load python/3.6.3  module load python/3.6.3 
 module load cuda/8.0.61.2 module load cuda/8.0.61.2
Linea 121: Linea 121:
    cp myconfig-sample.hpp myconfig.hpp    cp myconfig-sample.hpp myconfig.hpp
  
-edit myconfig.php and uncomment:+edit myconfig.php and uncomment defaults ( http://espressomd.org/html/dox/myconfig-default_8hpp_source.html ). 
 + 
 +Then uncomment
  
 <code> <code>
 /* Virtual sites features */ /* Virtual sites features */
 #define VIRTUAL_SITES #define VIRTUAL_SITES
-#define VIRTUAL_SITES_RELATIVE+//#define VIRTUAL_SITES_RELATIVE
 #define VIRTUAL_SITES_INERTIALESS_TRACERS #define VIRTUAL_SITES_INERTIALESS_TRACERS
 /* Immersed-Boundary Bayreuth version */ /* Immersed-Boundary Bayreuth version */
 #define IMMERSED_BOUNDARY #define IMMERSED_BOUNDARY
-#define SCAFACOS_DIPOLES 
 </code> </code>
        
Linea 139: Linea 140:
 --help --help
  
-cmake3 \ + cmake3 -DCMAKE_INSTALL_PREFIX=/hpc/group/T_HPC18A/virtualenvironment/espresso/  -  
--DCMAKE_INSTALL_PREFIX="$HOME/local/tools/python/3.6.3/virtualenv/espresso" \ + DCMAKE_C_COMPILER=/opt/ohpc/pub/compiler/gcc/5.4.0/bin/gcc -  
--DCMAKE_C_COMPILER=/opt/ohpc/pub/compiler/gcc/5.4.0/bin/gcc \ +  DCMAKE_CXX_COMPILER=/opt/ohpc/pub/compiler/gcc/5.4.0/bin/g++ -DWITH_SCAFACOS=OFF .
--DCMAKE_CXX_COMPILER=/opt/ohpc/pub/compiler/gcc/5.4.0/bin/g++ \ +
--DWITH_SCAFACOS=OFF \ +
-~/software-build/applications/espresso/4.0/espresso-4.0.0+
  
 </code> </code>
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 module load gnu/5.4.0 module load gnu/5.4.0
-module load openmpi/1.10.6+module load openmpi/1.10.7
 module load python/3.6.3  module load python/3.6.3 
 module load cuda/8.0.61.2 module load cuda/8.0.61.2
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 #SBATCH --nodes=2 #SBATCH --nodes=2
 #SBATCH --ntasks-per-node=4 #SBATCH --ntasks-per-node=4
-#SBATCH --account=T_HPC18A +#SBATCH --account=T_HPC18A
  
-module load gnu7  openmpi3  py2-mpi4py +module load gnu7 openmpi3 py2-mpi4py 
-#module load intel  openmpi3  py2-mpi4py+#module load intel openmpi3 py2-mpi4py
  
-mpirun  python -W ignore hello-mpi-world.py+mpirun python -W ignore hello-mpi-world.py
 </code> </code>
  
calcoloscientifico/software/python.1545065882.txt.gz · Ultima modifica: 17/12/2018 17:58 da roberto.alfieri
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