Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
Seems the error is with the flags and library settings/linkings. Even though it has been discussed in the forum, I could not figure it out to solve it.
Is it that the code has to be compiled again with proper options? Any suggestion is appreciated.
Thanking you.
DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-10-15 08:59:23.630
***** ** *** *** ** PROGRAM STARTED ON tower
** **** ****** PROGRAM STARTED BY sa
***** ** ** ** ** PROGRAM PROCESS ID 9183
**** ** ******* ** PROGRAM STARTED IN /home
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: libint fftw3 libxc elpa=201605 elpa_qr parallel mpi3 scalapack
CP2K| libderiv_max_am1=5 libint_max_am=6
CP2K| Program compiled at Sun Mar 22 16:45:27 UTC 2020
CP2K| Program compiled on lcy01-amd64-017
CP2K| Program compiled for Linux-x86_64-gfortran
CP2K| Data directory path /usr/share/cp2k
CP2K| Input file name test.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /usr/share/cp2k/GTH_BASIS_SETS
GLOBAL| Potential file name /usr/share/cp2k/POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Method name CP2K
GLOBAL| Project name test_geoopt01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0