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.