[QE-users] Error in neb.x calculation on Cedar cluster

[Rutika Savaliya]

Hello
My name is Rutika, user srutika. I run quantum espresso calculation on the Cedar cluster. The Job script is located /scratch/srutika. While neb.x calculation is running into the same issue after starting. It started after recent changes on computecanada. My run.sh file and error appearing is as below:

#!/bin/sh
#SBATCH --nodes=6
#SBATCH --ntasks-per-node=48
#SBATCH --time=08-00:00
#MPI tasks
#SBATCH --mem=0
#SBATCH --account=def-jkopysci

module load quantumespresso/6.5

srun neb.x -i RR8.in > RR8.out


My error is as below:

[cdr2189:54345] *** An error occurred in MPI_Type_free
[cdr2189:54345] *** reported by process [500170752,196]
[cdr2189:54345] *** on communicator MPI_COMM_WORLD
[cdr2189:54345] *** MPI_ERR_TYPE: invalid datatype
[cdr2189:54345] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
[cdr2189:54345] ***    and potentially your MPI job)
In: PMI_Abort(3, N/A)
slurmstepd: error: *** STEP 65543632.0 ON cdr2092 CANCELLED AT 2021-04-04T13:58:54 ***
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
srun: error: cdr2106: tasks 96-143: Killed
srun: launch/slurm: _step_signal: Terminating StepId=65543632.0
srun: error: cdr2096: tasks 48-95: Killed
srun: error: cdr2159: tasks 144-191: Killed
srun: error: cdr2189: tasks 192-195,197-239: Killed
srun: error: cdr2092: tasks 0-47: Killed
srun: error: cdr2190: tasks 240-287: Killed
srun: error: cdr2189: task 196: Exited with exit code 3


I have also attached the slurm file for reference.

Hope to find the solution for this issue.

Thank You.
Rutika
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210404/a8475e1c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: slurm-65495426.out
Type: application/octet-stream
Size: 128648 bytes
Desc: slurm-65495426.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210404/a8475e1c/attachment.obj>