Dear AMBER Users
I am trying to parametrize the FE ion using GAMESS and on running the input
file with GAMESS, using the command *rungms FE_small_opt 00 4 >&
FE_small_opt1.log &,*
the program terminated with the following error:
* ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR
RESTART EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Aug 4 03:07:06
2020 580000 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU
TIME= 0.00 TOTAL CPU TIME= 5.1 ( 0.1 MIN) TOTAL WALL
CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 98.65% DDI Process
0: error code 911 ddikick.x: application process 0 quit
unexpectedly. ddikick.x: Fatal error detected. The error is most likely to
be in the application, so check for input errors, disk space, memory needs,
application bugs, etc. ddikick.x will now clean up all processes, and
exit... DDI Process 1: terminated upon request. DDI Process 2: terminated
upon request. DDI Process 3: terminated upon request. ddikick.x: Sending
kill signal to DDI processes. ddikick.x: Execution terminated due to
error(s).unset echo----- accounting info -----Files used on the master node
gsk-HP-EliteBook-840-G1 were:-rw-rw-r-- 1 gsk gsk 529 Aug 4 03:06
.//FE_small_opt.com-rw-rw-r-- 1 gsk gsk 252542 Aug 4 03:07
.//FE_small_opt.dat-rw-rw-r-- 1 gsk gsk 665 Aug 4 03:07
.//FE_small_opt.F05-rw-rw-r-- 1 gsk gsk 68406080 Aug 4 03:07
.//FE_small_opt.F08-rw-rw-r-- 1 gsk gsk 69306160 Aug 4 03:07
.//FE_small_opt.F08.001-rw-rw-r-- 1 gsk gsk 69846208 Aug 4 03:07
.//FE_small_opt.F08.002-rw-rw-r-- 1 gsk gsk 60305360 Aug 4 03:07
.//FE_small_opt.F08.003-rw-rw-r-- 1 gsk gsk 2355840 Aug 4 03:07
.//FE_small_opt.F10-rw-rw-r-- 1 gsk gsk 665 Aug 4 03:06
.//FE_small_opt.inp-rw-rw-r-- 1 gsk gsk 275840 Aug 4 03:07
.//FE_small_opt.logls: No match.ls: No match.ls: No match.Tuesday 04 August
2020 03:07:08 AM IST0.0u 0.0s 0:07.34 1.7% 0+0k 0+16io 0pf+0w*
Attached are the FE_small_opt input and log files.
Kindly give your valuable suggestions on how to proceed further and oblige.
Regards
Gagandeep Singh
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Received on Thu Aug 06 2020 - 09:30:02 PDT
