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Axel Kohlmeyer 6d602130be redo lj/sdk/coul/long test for current LAMMPS
2013-07-23 20:56:49 +02:00
..
gb
add ranger data to test collection.
2010-11-24 20:27:05 -05:00
lj
add ranger data to test collection.
2010-11-24 20:27:05 -05:00
sds
redo lj/sdk/coul/long test for current LAMMPS
2013-07-23 20:56:49 +02:00
wat
update with equilibrated restart
2012-01-15 20:34:57 -05:00
README
add ranger data to test collection.
2010-11-24 20:27:05 -05:00

README 

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 than 8 cores/node with MPI-only is
 usually faster, and OpenMP+MPI often even more.

Modules used on NICS kraken:
  PrgEnv-gnu
  fftw/2.1.5.2
  gcc/4.4.4

 LAMMPS compiled with single precision FFT
 and OpenMP enabled in lmp_kraken-omp (only
 active in /omp styles).
 Additional Fortran libraries with gfortran

Modules used on TACC ranger:
  mvapich/1.0.1
  gcc/4.4.5
  self-compiled fftw3

 LAMMPS compiled with single precision FFT
 and OpenMP enabled (only active in /omp styles).
 Additional Fortran libraries with gfortran