Describe the bug
CPCM-X calculations on methane with certain solvents crash just after finishing the CPCM-X post-SCF solvation evaluation SCF iterations.
-------------------------------------------------
| CPCM-X post-SCF solvation evaluation |
-------------------------------------------------
iter E dE RMSdq gap omega full diag
1 -4.2264158 -0.422642E+01 0.137E-02 15.60 0.0 T
2 -4.2264164 -0.561220E-06 0.400E-04 15.60 111.9 T
3 -4.2264164 -0.346902E-09 0.767E-05 15.60 583.0 T
SCC iter. ... 0 min, 0.000 sec
gradient ... 0 min, 0.000 sec
free(): invalid next size (fast)
To Reproduce
Run a xtb meth.sdf --cpcmx <solvent> with seemingly any other solvent, but water. I have at least seen this for acetonitrile, toluene, and benzene.
Expected behaviour
Should run successfully consistently.
Additional context
Seems to be related to this other issue https://github.com/grimme-lab/xtb/issues/1049. But in their case, they compiled with gfortran/gcc, while I used ifort/gcc on Linux and ifort/msvc on Windows.
Interestingly, the failure is somewhat sporadic and even subtle changes to the calculation can make it go away. For example, if I use -cpcmx in my submission, the output file warns about using a single dash, but the calculation actually proceeds to completion:
single_dash_meth_out.txt
On Windows, its even more sporadic, where if I run it repeatedly from the restart file, it will sometimes fail and sometimes not.
It doesn't seem to be related to the number of threads; while the attached outputs were run without OMP_NUM_THREADS or MKL_NUM_THREADS set, I reran these multiple times with both of these environment variables set to 1 and this did not resolve the failures.
Describe the bug CPCM-X calculations on methane with certain solvents crash just after finishing the
CPCM-X post-SCF solvation evaluationSCF iterations.To Reproduce Run a
xtb meth.sdf --cpcmx <solvent>with seemingly any other solvent, but water. I have at least seen this for acetonitrile, toluene, and benzene.(Had to upload as txt) meth_out.txt meth_sdf.txt
Expected behaviour Should run successfully consistently.
Additional context Seems to be related to this other issue https://github.com/grimme-lab/xtb/issues/1049. But in their case, they compiled with gfortran/gcc, while I used ifort/gcc on Linux and ifort/msvc on Windows.
Interestingly, the failure is somewhat sporadic and even subtle changes to the calculation can make it go away. For example, if I use
-cpcmxin my submission, the output file warns about using a single dash, but the calculation actually proceeds to completion: single_dash_meth_out.txtOn Windows, its even more sporadic, where if I run it repeatedly from the restart file, it will sometimes fail and sometimes not.
It doesn't seem to be related to the number of threads; while the attached outputs were run without
OMP_NUM_THREADSorMKL_NUM_THREADSset, I reran these multiple times with both of these environment variables set to 1 and this did not resolve the failures.