Running and Verification

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Create the working directory.

   mkdir -p /path/to/CASE

3. Go to the working directory, and copy the test cases and binary files to the working directory.

   cd /path/to/CASE
   cp /path/to/LAMMPS/lammps-10Feb21/bench/in.lj ./
   cp /path/to/LAMMPS/lammps-10Feb21/src/lmp_g++_openmpi ./

4. Perform the test.

   mpirun --allow-run-as-root -np 8 --mca btl ^openib ./lmp_g++_openmpi -sf gpu -in in.lj

   If the following information is displayed, the running is successful:

   Check the value (in the unit of timesteps/s) of Performance in the log.lammps file. A higher value indicates higher performance.

   Performance: 231663.111 tau/day, 536.257 timesteps/s
   99.9% CPU use with 8 MPI tasks x no OpenMP threads
   MPI task timing breakdown:
   Section |  min time  |  avg time  |  max time  |%varavg| %total
   ---------------------------------------------------------------
   Pair    | 0.061975   | 0.18125    | 0.27592    |  15.7 | 47.70
   Neigh   | 1.06e-06   | 2.1069e-06 | 3.64e-06   |   0.0 |  0.00
   Comm    | 0.09717    | 0.19305    | 0.3114     |  15.1 | 50.81
   Output  | 5.789e-05  | 0.0014428  | 0.0028119  |   2.2 |  0.38
   Modify  | 0.0033437  | 0.0034793  | 0.0035951  |   0.1 |  0.92
   Other   |            | 0.0007299  |            |       |  0.19