GROMACS version: 2023
GROMACS modification: Yes/No
I used gmx covar and got the following error
Note: the fit and analysis group are identical,
while the fit is mass weighted and the analysis is not.
Making the fit non mass weighted.
Calculating the average structure …
Reading frame 160 time 661.000
Back Off! I just backed up average.pdb to ./#average.pdb.3#
Constructing covariance matrix (828x828) …
Reading frame 160 time 661.000
Read 162 frames
Trace of the covariance matrix: 113.256 (nm^2)
Diagonalizing …
Intel MKL INTERNAL ERROR: Condition 52500 detected in function SSYEVR.
MKL_VERBOSE oneMKL 2021.0 Update 4 Product build 20210904 for Intel(R) 64 architecture Intel(R) Advanced Vector Extensions 512 (Intel(R) AVX-512) with support of Intel(R) Deep Learning Boost (Intel(R) DL Boost), Lnx 3.00GHz ilp64 sequential
MKL_VERBOSE SSYEVR(V,I,L,22548578304828,0x85ace90,22548578304828,0x7ffe0975253c,0x7ffe09752538,1,828,0x7ffe09752548,6344003425922978946,0x7512070,0x943a160,22548578304828,0x7514320,0x7ffe09752550,-1,0x7ffe09752554,4294967295,52500) 131.06us CNR:OFF Dyn:1 FastMM:1
Program: gmx covar, version 2023
Source file: src/gromacs/linearalgebra/eigensolver.cpp (line 139)
Fatal error:
Internal error in LAPACK diagonalization.
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Please provide your valuable suggestion.