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Amber GPU Testing (EC)

We are interested in benchmarking the serial, MPI, cuda and cuda.MPI versions of pmemd.

Results

  • Verified the MPI threads and GPU invocations
  • Verified the output data
  • pmemd.cuda.MPI errors
  • Script used is listed at end of this page
PMEMD implementation of SANDER, Release 12
Minimzing the system with 25 kcal/mol restraints on protein, 500 steps of steepest descent and 500 of conjugated gradient - Surjit Dixit problem set
CPU Jobs (1,000 steps) Serial -np 2 -np 4 -np 8 -np 16 -np 24 -np 32
Wall Time (secs) 211 120 64 35 29 26 33
  • MPI speedup near -np 24 is 8x serial
GPU Jobs Serial -np 2 -np 4 -np 8 -np 16 -np 24 -np 32
Wall Time (secs) 12
  • GPU serial speedup is 17.5x CPU serial performance and outperforms MPI by at least 2x
  • GPU parallel unable to measure
AMBER BENCHMARK EXAMPLES
JAC_PRODUCTION_NVE - 23,558 atoms PME
16 cpu cores 1xK20 2xK20 3xK20 4xK20 measure
12.87 80.50 88.76 103.09 122.45 ns/day
6713.99 1073.23 973.45 838.09 705.61 seconds/ns
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
16 cpu cores 1xK20 2xK20 3xK20 4xK20 measure
3.95 22.25 27.47 32.56 39.52 ns/day
21865.59 3883.38 3145.32 2653.65 2186.28 seconds/ns

Setup

First we get some CPU based data.

# serial run of pmemd
nohup $AMBERHOME/bin/pmemd -O -i mdin -o mdout -p prmtop \
-c inpcrd -r restrt -x mdcrd </dev/null &

# parallel run, note that you will need create the machinefile
# if -np=4 it would would contain 4 lines with the string 'localhost'...does not work, use hostname
mpirun --machinefile=nodefile -np 4 $AMBERHOME/bin/pmemd.MPI \
-O -i mdin -o mdout -p prmtop \
-c inpcrd -r restrt -x mdcrd </dev/null &

The following script should be in your path … located in ~/bin

You need to allocate one or more GPUs for your cuda runs.

node2$ gpu-info
====================================================
Device  Model           Temperature     Utilization
====================================================
0       Tesla K20       27 C             0 %
1       Tesla K20       28 C             0 %
2       Tesla K20       27 C             0 %
3       Tesla K20       30 C             0 %
====================================================

Next we need to expose these GPUs to pmemd …

# expose one
export CUDA_VISIBLE_DEVICES="0"

# serial run of pmemd.cuda
nohup $AMBERHOME/bin/pmemd.cuda -O -i mdin -o mdout -p prmtop \
-c inpcrd -r restrt -x mdcrd </dev/null &

# parallel run, note that you will need create the machinefile
# if -np=4 it would could contain 4 lines with the string 'localhost'
mpirun --machinefile=nodefile -np 4 $AMBERHOME/bin/pmemd.cuda.MPI \
-O -i mdin -o mdout -p prmtop \
-c inpcrd -r restrt -x mdcrd </dev/null &

You may want to try to run your pmemd problem across multiple GPUs if problem set is large enough.

# expose multiple (for serial or parallel runs)
export CUDA_VISIBLE_DEVICES="0,2"

Script

[TestDriveUser0@K20-WS]$ cat run
#!/bin/bash
rm -rf err out logfile mdout restrt mdinfo

echo CPU serial
pmemd -O -i inp/mini.in -p 1g6r.cd.parm \
 -c 1g6r.cd.randions.crd.1 -ref 1g6r.cd.randions.crd.1 2>&1
cp mdout 1core.serial.log

echo CPU parallel 2,4,8,16 /usr/local/mpich2-1.4.1p1/bin/mpirun
for i in 2 4 8 16 24 32
do
echo $i
mpirun --machinefile=nodefile$i -np $i pmemd.MPI -O -i inp/mini.in -p 1g6r.cd.parm \
 -c 1g6r.cd.randions.crd.1 -ref 1g6r.cd.randions.crd.1 2>&1
cp mdout ${i}core.parallel.log 
done

echo GPU serial
export CUDA_VISIBLE_DEVICES="2"
pmemd.cuda -O -i inp/mini.in -p 1g6r.cd.parm \
 -c 1g6r.cd.randions.crd.1 -ref 1g6r.cd.randions.crd.1 2>&1
cp mdout 1gpu.serial.log

echo GPU parallel 2,4,8,16 /usr/local/mpich2-1.4.1p1/bin/mpirun
export CUDA_VISIBLE_DEVICES="2"
for i in 2
do
echo $i
mpirun --machinefile=nodefile$i -np $i pmemd.cuda.MPI -O -i inp/mini.in -p 1g6r.cd.parm \
 -c 1g6r.cd.randions.crd.1 -ref 1g6r.cd.randions.crd.1 2>&1
cp mdout ${i}gpu.parallel.log 
done


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cluster/111.1359821286.txt.gz · Last modified: 2013/02/02 11:08 by hmeij