Hi everyone,
I was testing some stuff with restarts using Cellulose NVE from the Amber14 Benchmark Suite. Code I ran was using the amber16-with-patches branch.
My runs were as followed:
1.) 100 steps from the original input file (ASCII)
2.) 100 steps using a restart file made from step 1 (Netcdf)
3.) 200 steps from the original input file (ASCII)
4.) 100 steps from the original input file (ASCII)
5.) 100 steps using a restart file made from step 4 (ASCII)
So essentially there are 3- 200 step runs. I ran these on the following compilers on a broadwell (xeon) machine using (gnu + openmpi (4 mpis), intel + openmpi (4 mpis), intel + intelmpi (4 mpis), gnu, intel).
Intel version: 2016.0.1 (I saw issues when I was running on a skylake running 2017 compilers)
GNU version: 4.8.5
TL;DR: Anything that used a netcdf restart that used mpi (openmpi or intelmpi) would see vmax issues starting at step 0 so energies instantly explode when using a netcdf restart, but would behave properly using an ascii input. All the serial cases (intel & gnu) behaved properly. I didn't test cuda (CPU already took forever to test), but the output code path uses the cpu code so I'd assume we'd see the same issues.
Any ideas? I'd assume this should be an issue because ntxo is defaulted to 2 (writing binary restarts)
Charlie
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu May 18 2017 - 10:30:03 PDT
