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testapp -HOST slurm-parallel-24 -DEBUG para_testapp -HOST slurm-parallel-48 -DEBUG |
Installation Oddities
schrodinger Schrödinger comes pre-packaged with an outdated version of mpi(< 1.8.1), meaning an old bug in the MPI->SLURM interface needs to be manually patched by appending the following line to schrodinger's mpi's default config file:
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Quantum Espresso can be used to run various Schrodinger Schrödinger suites.
QE is the leading high-performance, open-source quantum mechanical software package for nanoscale modeling of material
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To load Quantum Espresso on HPC for the use of the Schrodinger Schrödinger suite after openmpi has been loaded, the following module load line can called.
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| Info |
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The options are: EXE_NAME=Name Of Schrodinger Schrödinger EXE (maestro, desmond, etc) TPP=# value (1, 2, 3, etc) OPENMP=MPI command (mpirun, mpiexec, etc) INPUT_FILE=Input File looking to be run |
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