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