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Re: [ESPResSo-users] Espresso installation- errors with more than 3 task

From: ICP
Subject: Re: [ESPResSo-users] Espresso installation- errors with more than 3 tasks- GPU + MPI
Date: Fri, 11 Nov 2016 17:03:11 +0100


This seems to be an issue of your job submission: it seems your GPU is a consumable resource and you have to request it in your jobscript. However this doesn't explain why you can run with less than 4 cores.


Kai Szuttor
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
Room 1.084
70569 Stuttgart, Germany

On 11 Nov 2016, at 01:21, Vincent Ustach <address@hidden> wrote:

Hi all,

I am having trouble updating Espresso on a cluster. I am trying to install version 3.3.0-2099-gbeb1108

The autotools configure and make seem to go fine, and I can run a script with ntasks = 1, 2, or 3, however, with ntasks => 4, Espresso complains:

all CUDA-capable devices are busy or unavailable
    while executing
"cuda setdevice $device"
    (file "freely_rotating_chains.tcl" line 10)
srun: error: surface138: task 0: Exited with exit code 1

I am submitting batch scripts on a slurm cluster using

export ESPRESSO_SOURCE="/g/g14/ustach2/espresso/may2016/espressomd/build2/"
module load cudatoolkit/7.5
srun --ntasks=4 $ESPRESSO_SOURCE/Espresso $FILE1 -j 15 40 . 0 &

My installation steps are

1) git clone git://
2) cd espressomd
3) ./
4) mkdir build2
5) cd build2
6) mv myconfig.hpp path/espresso/may2016/espressomd/build2/
7)  use boost-mpi-1.55.0
8) use gcc-4.9.3p
9) use openmpi-gnu-debug-1.4.3
10) module load cudatoolkit/7.5
11) ../configure --with-mpi=yes --with-fftw=yes --with-cuda=/opt/cudatoolkit-7.5 --with-boost=/usr/local/tools/boost-mpi-1.55.0/
11) make
12) make install

I have attached the Espresso script, my configure log and the myconfig.hpp

Any advice on working through this problem is greatly appreciated.

Many thanks,


--Vincent Ustach
  University of California, Davis

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