How to fix the mpirun error?

08 June 2020 3 10K Report

First of all, I want to mention that I am undergraduate student and I am starting out in Vasp. I want to study the adsorption of arsenic in a primitive magnetite cell.

I have simulated magnetite and an arsenic atom several times and have had no problem converging the system.

When I tried to increase the amount of arsenic atoms in my system I get an error: "mpirun noticed that process rank 51 with PID 74058 on node compute136 exited on signal 6 (aborted)"

I asked a friend and he said it is possibly a communication problem in Vasp, so I increased the amount of NBANDS and with it NPAR and Core but the error continues. The problem is when I increase to 2, 4, and 5 atoms of arsenic. With 1 and 3 atoms of arsenic don't have problem.

Here I leave my Incar files, Kpoint.

I appreciate all the help you give me.

Incar

PREC = Accurate

ENCUT = 520

ISTART = 0

ICHARG = 2

ISIF = 2

IBRION = 2

NSW = 5

EDIFF = 1.0E-05

EDIFFG = -1.0E-04

ISMEAR = 0

SIGMA = 0.01

LREAL = False

LWAVE = True ; LCHARG = True ; LVTOT = False

NPAR = 16

NBANDS= 672

K-Points

Gamma

1 1 1

0 0 0

runVasp

#!/bin/bash

#SBATCH -J Nan_As2

#SBATCH -p knlcompute,Standard

## number of cores

#SBATCH -n 224

module load VASP/5.4.4

mpirun vasp

Aadhityan Arivazhagan

Since your system is small try to give directly VASP then your input file and check whether you encounter the same problem...(instead of mpirun VASP)...

Yike Ye

There may be two probable reasons. One is that there is something wrong in your model, perhaps you didn't make a supercell to absorb the molecule so that the interface would be very crowded( thinking about the periodicity of the crystal). The other one is that the Intel 2019 mpi does not compatible with VASP 5.4.4. If your complier is Intel 2019, you can try to install mpi 2015 to solve the problem.(Just install mph 2015, recompile VASP is not necessary.) I hope these can help you =)

Mohammad Saeed Bahramy

It may be due to shortage of MPI block size. Try to increase the DMPI_BLOCK and DCACHE_SIZE of the CPP flag in your VASP makefile, and recompile the whole program . I suggest the following:

-DMPI_BLOCK=16000

-DCACHE_SIZE=8000

Also make sure you're using appropriate NPAR. NPAR=16 seems too large to me.

Could you recommend any books about Number Theory?

How to analyze a particular region of my simulation box in GROMACS?

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Why almost every element would be metallized in sufficiently high pressure and low temperature?

Can polymer concentrations be calculated based on the number average molecular weight?

1 nm thick MgO thin-film to be deposited on Si wafer using thermal evaporation. What will be the optimum deposition conditions?

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

What is Flat Lens Antenna?

Can impedance of antenna be less than 50 ohms?

What are the application of Fixed points thoery in Chemistry.?