errors when running example scripts for HOOMD-Blue

[sanjibpaul88]

Hi,

I was running the example scripts for HOOMD-Blue umbrella sampling and I am getting the following error.

**ubuntu-20.04.4.sif I have no name!@cs001 HOOMD]$ mpiexec --mca btl self -np 12 /path-to-SSAGES/ssages multiwalker_umbrella_input.json

HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. Installing SSAGES HOOMD-blue hook. HOOMD-blue is running on the CPU HOOMD-blue is running on the CPU Installing SSAGES HOOMD-blue hook. HOOMD-blue v2.9.3 SINGLE MPI SSE SSE2 Compiled: 09/27/22 Copyright (c) 2009-2019 The Regents of the University of Michigan.

You are using HOOMD-blue. Please cite the following:

• J A Anderson, J Glaser, and S C Glotzer. "HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations", Computational Materials Science 173 (2020) 109363

  Ranks 0-11: HOOMD-blue is running on the CPU notice(2): -- Neighborlist exclusion statistics -- : notice(2): Particles with 7 exclusions : 6 notice(2): Particles with 10 exclusions : 6 notice(2): Particles with 13 exclusions : 2 notice(2): Neighbors included by diameter : no notice(2): Neighbors excluded when in the same body: no

  MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them.**

Can I please know how I can resolve this? Please let me know if I need to provide anything else regarding this.

Thanking you, Sanjib

[ramongonzalezperez]

There's a problem specific to HOOMD-blue v2.9.3 that causes this error. The easiest fix is using another HOOMD-blue version. Versions v2.6.0 to v2.9.7 (except for v2.9.3) are compatible with SSAGES 0.9.3.