119 lines
3.0 KiB
Plaintext
119 lines
3.0 KiB
Plaintext
Configuration of the LAMMPS GPU compile:
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Installed YES: package ASPHERE
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Installed YES: package CLASS2
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Installed YES: package COLLOID
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Installed YES: package DIPOLE
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Installed NO: package DSMC
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Installed YES: package GPU
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Installed YES: package GRANULAR
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Installed YES: package KSPACE
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Installed YES: package MANYBODY
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Installed NO: package MEAM
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Installed YES: package MOLECULE
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Installed YES: package OPT
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Installed NO: package PERI
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Installed NO: package POEMS
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Installed NO: package REAX
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Installed YES: package REPLICA
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Installed NO: package SHOCK
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Installed NO: package SRD
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Installed YES: package XTC
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Installed NO: package USER-ACKLAND
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Installed NO: package USER-ATC
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Installed NO: package USER-CD-EAM
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Installed YES: package USER-CG-CMM
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Installed NO: package USER-EFF
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Installed NO: package USER-EWALDN
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Installed NO: package USER-GAUSS
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Installed YES: package USER-IMD
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Installed YES: package USER-OPENMP
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Installed YES: package USER-REAXC
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Installed YES: package USER-SMD
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Modules used on TACC Longhorn:
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intel/11.1
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mvapich2/1.4
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cuda/3.1
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fftw3/3.1.2
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LAMMPS compiled with single precision FFT
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GPU package with mixed precision
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Modules used on NCSA Lincoln:
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+openmpi-1.3.2-gcc
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+fftw-3.1-gcc
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+cuda-3.0
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LAMMPS compiled with single precision FFT
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GPU package with mixed precision
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Configuration of the LAMMPS OpenMP compile:
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Installed YES: package ASPHERE
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Installed YES: package CLASS2
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Installed YES: package COLLOID
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Installed YES: package DIPOLE
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Installed YES: package DSMC
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Installed NO: package GPU
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Installed YES: package GRANULAR
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Installed YES: package KSPACE
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Installed YES: package MANYBODY
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Installed YES: package MEAM
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Installed YES: package MOLECULE
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Installed YES: package OPT
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Installed YES: package PERI
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Installed YES: package POEMS
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Installed YES: package REAX
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Installed YES: package REPLICA
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Installed YES: package SHOCK
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Installed YES: package SRD
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Installed YES: package XTC
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Installed YES: package USER-ACKLAND
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Installed NO: package USER-ATC
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Installed YES: package USER-CD-EAM
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Installed YES: package USER-CG-CMM
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Installed YES: package USER-EFF
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Installed YES: package USER-EWALDN
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Installed NO: package USER-GAUSS
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Installed YES: package USER-IMD
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Installed YES: package USER-OPENMP
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Installed YES: package USER-REAXC
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Installed YES: package USER-SMD
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Modules used on NCSA abe
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+gcc-4.4.3
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+openmpi-1.3.2-gcc
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+fftw-3.1-gcc
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LAMMPS compiled with single precision FFT
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and OpenMP enabled (only active in /omp styles).
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Additional Fortran libraries with gfortran
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Note: jobs with 8 cores/node with MPI-only
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fail currently. requesting 7 core/node works.
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Using less than 8 cores/node with MPI-only is
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usually faster, and OpenMP+MPI often even more.
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Modules used on NICS kraken:
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PrgEnv-gnu
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fftw/2.1.5.2
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gcc/4.4.4
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LAMMPS compiled with single precision FFT
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and OpenMP enabled in lmp_kraken-omp (only
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active in /omp styles).
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Additional Fortran libraries with gfortran
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Modules used on TACC ranger:
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mvapich/1.0.1
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gcc/4.4.5
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self-compiled fftw3
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LAMMPS compiled with single precision FFT
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and OpenMP enabled (only active in /omp styles).
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Additional Fortran libraries with gfortran
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