Executable: /public1/home/sch0015/Gromacs/DOUBLE-mpi/install/bin/gmx_mpi_d
Data prefix: /public1/home/sch0015/Gromacs/DOUBLE-mpi/install
Working dir: /public1/home/sch0015/Gromacs/DOUBLE-mpi/jobs/edy
Command line:
gmx_mpi_d mdrun -s run.tpr -ei run.edi -eo ed.xvg
Compiled SIMD: AVX2_256, but for this host/run AVX_512 might be better (see
log).
Reading file run.tpr, VERSION 2022.2 (double precision)
Changing nstlist from 10 to 100, rlist from 1.2 to 1.2
NOTE: Periodic molecules are present in this system. Because of this, the domain decomposition algorithm cannot easily determine the minimum cell size that it requires for treating bonded interactions. Instead, domain decomposition will assume that half the non-bonded cut-off will be a suitable lower bound.
Using 8 MPI processes
ED: Initializing essential dynamics constraints.
ED: Reading edi file run.edi
ED: Note: Reference and average structure are composed of the same atom indices.
ED: Found 1 ED group.
ED: Initial RMSD from reference after fit = 0.000000 nm
ED: Fitting origin structure to reference structure
starting mdrun 'Model'
100000 steps, 100.0 ps.
-------------------------------------------------------
Program: gmx mdrun, version 2022.2
Source file: src/gromacs/linearalgebra/nrjac.cpp (line 164)
MPI rank: 1 (out of 8)
Fatal error:
Error: Too many iterations in routine JACOBI
