What do the input and complete output files look like?
Pretty obvious that the SCF failed to converge. We'd need the files to
diagnose the problem.
-----Original Message-----
From: Ralph Roberts via AMBER <amber.ambermd.org>
Sent: Tuesday, December 26, 2023 6:48 PM
To: AMBER.ambermd.org
Subject: [AMBER] Gamess small model geometry optimization from MCPB.py
output
All,
I have the following header commands for my xyz_small_opt.in file as
generated by MCPB.py
$SYSTEM MEMDDI=400 MWORDS=200 $END
$CONTRL DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=6 MULT=1 $END
$STATPT NSTEP=1000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
This gives the following error when executing this file with GAMESS (ran
from the GUI interface "GamessQ")
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
31.116656 -5.940235 56.026258 6.00 (A.U.)
DX DY DZ /D/ (DEBYE)
1231.922466 -851.170214 3.891601 1497.377321
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 58.8 ( 1.0
MIN)
TOTAL WALL CLOCK TIME= 86.2 SECONDS, CPU UTILIZATION IS 68.17%
***** 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 Dec 26 17:26:23 2023
2109900 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 58.8 ( 1.0
MIN)
TOTAL WALL CLOCK TIME= 86.2 SECONDS, CPU UTILIZATION IS 68.17%
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 Ralphs-MacBook-Pro.local were:
-rw-r--r-- 1 ralph staff 1773 Dec 26 17:24 .//1OHW_small_opt_25.F05
-rw-r--r-- 1 ralph staff 3156210400 Dec 26 17:25 .//1OHW_small_opt_25.F08
-rw-r--r-- 1 ralph staff 3118527888 Dec 26 17:25
.//1OHW_small_opt_25.F08.001
-rw-r--r-- 1 ralph staff 11517440 Dec 26 17:26 .//1OHW_small_opt_25.F10
-rw-r--r-- 1 ralph staff 2017519 Dec 26 17:26 .//1OHW_small_opt_25.dat
-rw-r--r-- 1 ralph staff 1773 Dec 26 17:24 .//1OHW_small_opt_25.inp
-rw-r--r-- 1 ralph staff 1948616 Dec 26 17:26 .//1OHW_small_opt_25.log
Can someone suggest the modification needed (to the input file commands??)
to prevent this error?
Regards,
Ralph R. Roberts, PhD
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Received on Tue Dec 26 2023 - 16:30:02 PST
