I submitted an optimization run, but were unable to get past the first SCF calculations round, because the RMS gradient is 23.
After running the optimization, I get the following error:
0OPTIMIZATION ABORTED.
-- GRADIENT OUT OF RANGE
-- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000
I saw that FMAXT is hardcoded to 10 in sources/statpt.src
so to do this run (as an initial optimization, because to even get a 23 RMS gradient instead of *** (very big number) I had to reduce the theory level from 6.31G to STO-3G) I had to re-compile GAMESS setting the limit to 30.0.
So I would want to suggest that FMAXT be introduced as a parameter (with a default value of 10 and with a note that this value is recommended to be increased only for preliminar optimizations).
I am running GAMESS at a linux64 8-cores VPS system (Ubuntu 20.0) gith GCC Ubuntu 9.3.0-10ubuntu2, math library atlas and sockets communications library.
Make sure these boxes are checked before submitting your issue - thank you!
[x] Summary of the issue and expected results.
[x] Description of the run environment:
operating system
(examples: Centos 7, Ubuntu 14.04 LTS, Windows 10, OSX Sierra)
compiler (if using a pre-compiled binary indicate with pre-compiled binary)
[ ] An input file (if applicable) to reproduce the issue.
(Optional) A copy of your install.info file.
If the input file is more than 50 lines then please send it as an attachment to the following email address (gamess@iastate.edu) with the subject being the title of the issue.
I submitted an optimization run, but were unable to get past the first SCF calculations round, because the RMS gradient is 23. After running the optimization, I get the following error: 0OPTIMIZATION ABORTED. -- GRADIENT OUT OF RANGE -- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 I saw that FMAXT is hardcoded to 10 in sources/statpt.src so to do this run (as an initial optimization, because to even get a 23 RMS gradient instead of *** (very big number) I had to reduce the theory level from 6.31G to STO-3G) I had to re-compile GAMESS setting the limit to 30.0. So I would want to suggest that FMAXT be introduced as a parameter (with a default value of 10 and with a note that this value is recommended to be increased only for preliminar optimizations). I am running GAMESS at a linux64 8-cores VPS system (Ubuntu 20.0) gith GCC Ubuntu 9.3.0-10ubuntu2, math library atlas and sockets communications library. Make sure these boxes are checked before submitting your issue - thank you!
[x] Summary of the issue and expected results.
[x] Description of the run environment:
(examples:
Centos 7, Ubuntu 14.04 LTS, Windows 10, OSX Sierra)pre-compiled binary)(examples:
GNU 6.2, Intel 17 Update 1, PGI 15.10)(examples:
OpenBLAS, ATLAS, Intel MKL, ACML, OSX VecLib, GAMESS blas.o, PGI BLAS)(examples:
sockets, Intel MPI, MVAPICH, MPICH, MS-MPI, OpenMPI)[ ] An input file (if applicable) to reproduce the issue.
(Optional) A copy of your install.info file.
If the input file is more than 50 lines then please send it as an attachment to the following email address (gamess@iastate.edu) with the subject being the title of the issue.