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cluster:182 [2019/08/12 16:26]
hmeij07 [Scripts] 		cluster:182 [2019/08/12 17:20]
hmeij07 [Lammps]
Line 70: Line 70:
 ==== Lammps ==== ==== Lammps ====
  
 +Precision for GPU calculations
  
 +  * [DD] -D_DOUBLE_DOUBLE  # Double precision for all calculations
 +  * [SD] -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
 +  * [SS] -D_SINGLE_SINGLE  # Single precision for all calculations
  
  
-^  ns/day  ^  P100[1]  ^  P100[4]  ^  RTX[1]  ^  T4[1]  ^  T4[4]  ^  Notes  ^ +^  tau/day  ^  P100[1]  ^  P100[4]  ^  RTX[1]  ^  T4[1]  ^  T4[4]  ^  Notes  ^ 
-|  DPFP  |  |  |  |  |  | +|  DD  |  856,669|  ?|  600,048|  518,164|  1,098,621|  | 
-|  SXFP  |  |  |  |  |  | +|  SD  |  981,897|  ?|  916,225|  881,247|  2,294,344|  | 
-|  SFFP  |  |  |  |  |  |+|  SS  |  1,050,796|  ?|  1,035,041|  1,021,477|  2,541,435|  | 
 + 
 +As with Amber, it is best to run one job per GPU to achieve max node performance. Depending on problem set performance can be boosted by requesting more MPI threads. In previous tests the P100 in double_double precision mode achieved 2.7 million tau/day, so these results are surprising. The RTX 6000 does a decent job of keeping up with the P100. 
 + 
 +But the T4 shines in this application. The mixed or single precision modes compete well given the T4's price and  wattage consumption. 
 + 
 +==== Gromacs ==== 
 + 
 + 
 + 
 + 
 +^  tau/day  ^  P100[1]  ^  P100[4]  ^  RTX[1]  ^  T4[1]  ^  T4[4]  ^  Notes  ^ 
 +|  Mixed  |  981,897|  ?|  916,225|  881,247|  2,294,344|  | 
 ==== Scripts ==== ==== Scripts ====
  
Line 111: Line 128:
 </code> </code>
  
 +  * Lammps
  
 +<code>
 +
 +#!/bin/bash
 +
 +#SBATCH --nodes=1
 +#SBATCH --nodelist=node5
 +#SBATCH --job-name="RTX dd"
 +#SBATCH --gres=gpu:1
 +#SBATCH --ntasks-per-node=1
 +#SBATCH --exclusive
 +
 +# RTX
 +mpirun --oversubscribe -x LD_LIBRARY_PATH -np 1 \
 +-H localhost \
 +~/lammps-5Jun19/lmp_mpi_double_double -suffix gpu -pk gpu 1 \
 +-in in.colloid > rtx-1:1
 +
 +[heme@login1 lammps-5Jun19]$ squeue
 +             JOBID PARTITION     NAME     USER ST       TIME  NODES NODELIST(REASON)
 +              2239    normal   RTX dd     heme  R       3:17      1 node5
 +
 +[heme@login1 lammps-5Jun19]$ ssh node5 ./gpu-info
 +id,name,temp.gpu,mem.used,mem.free,util.gpu,util.mem
 +0, Quadro RTX 6000, 50, 186 MiB, 24004 MiB, 51 %, 0 %
 +
 +</code>
 \\ \\
 **[[cluster:0|Back]]** **[[cluster:0|Back]]**
cluster/182.txt · Last modified: 2019/12/13 13:33 by hmeij07

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