convergence difficulties with GAMESS and PM3 method
- From: Connie Chang <cc236-0at0-cornell.edu>
- Subject: convergence difficulties with GAMESS and PM3 method
- Date: Tue, 11 Feb 2003 17:32:16 -0500
Hi --
I have a 140 atom molecule and I'm using PM3 on it. I've used
COOR=UNIQUE and GAMESS seems to correctly reconstruct the molecule based
on the symmetrically unique atoms I give it, but it dies in
convergence. I have changed the max number of steps to 200 and
increased the time limit to 20 minutes. On gaussian, a similar system
converged in about 11 minutes.
I've included the relevant part of the log file as well as my input.
Input:
! EXAM23.
! semiempirical calculation, using the MOPAC/GAMESS combo
! C140, neutral, RHF wavefunctions
!
$CONTRL MAXIT=200 SCFTYP=RHF RUNTYP=OPTIMIZE COORD=UNIQUE ICHARG=0
MULT=1 $END
$SYSTEM TIMLIM=20 MWORDS=150 $END
$BASIS GBASIS=PM3 $END
$DATA
C140 test...semiempirical models
Cnh 2
***atom specificiation***
And the output I get:
NUCLEAR ENERGY = 3040.7430974840
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY MATRIX CONV= 1.00E-05
MEMORY REQUIRED FOR RHF STEP= 3178280 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS
ERROR
1 0 0 -76.778068024 -76.778068024 1.257051368
0.000000000
2 1 0 -38.289475039 38.488592985 1.857634685
0.000000000
3 2 0 780.350720056 818.640195095 1.999973409
0.000000000
4 3 0 980.355446048 200.004725992 1.999990110
0.000000000
5 4 0 843.884948956 -136.470497092 1.999990976
0.000000000
6 5 0 984.742347206 140.857398250 1.999990976
0.000000000
7 6 0 843.863672747 -140.878674459 1.999990988
0.000000000
8 7 0 984.755984770 140.892312023 1.999990988
0.000000000
9 8 0 843.863529497 -140.892455273 1.999990989
0.000000000
10 9 0 984.755523393 140.891993896 1.999990989
0.000000000
11 10 0 843.863499459 -140.892023934 1.999990989
0.000000000
12 11 0 984.755453179 140.891953721 1.999990989
0.000000000
13 12 0 843.863493818 -140.891959361 1.999990989
0.000000000
14 0 0 984.755441308 140.891947489 1.999974020
0.000000000
15 1 0 169.463522486 -815.291918821 1.999946969
0.000000000
16 2 0 457.533116772 288.069594285 1.999963404
0.000000000
17 3 0 603.298480482 145.765363710 1.999989571
0.000000000
18 4 0 847.510677991 244.212197509 1.999990047
0.000000000
19 5 0 805.969760494 -41.540917497 1.999991650
0.000000000
20 6 0 979.330336367 173.360575873 1.999991670
0.000000000
.......
........
178 1 0 148.463864386 -839.540700887 1.999959263
0.000000000
179 2 0 534.479233063 386.015368676 1.999976151
0.000000000
180 3 0 464.163776551 -70.315456512 1.999990524
0.000000000
181 0 0 986.773651038 522.609874487 1.999946226
0.000000000
182 1 0 471.503940149 -515.269710889 1.999905857
0.000000000
183 2 0 677.038883108 205.534942958 1.999986757
0.000000000
SCF IS UNCONVERGED, TOO LITTLE TIME LEFT
TIME TO FORM FOCK OPERATORS= 24.2 SECONDS ( 0.1
SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 1128.4 SECONDS ( 6.2
SEC/ITER)
FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 183 ITERATIONS
------------
EIGENVECTORS
------------
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1168.46 TOTAL CPU TIME = 1204.0 ( 20.1 MIN)
TOTAL WALL CLOCK TIME= 1318.2 SECONDS, CPU UTILIZATION IS 91.33%
1 ***** 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 Thu Feb 6 17:01:14 2003
3179960 WORDS OF DYNAMIC MEMORY USED
STEP CPU TIME = 0.01 TOTAL CPU TIME = 1204.0 ( 20.1 MIN)
TOTAL WALL CLOCK TIME= 1318.2 SECONDS, CPU UTILIZATION IS 91.33%
*** ERROR TERMINATION *** IN COMPUTE PROCESS 0
0 WORDS, CPU= 0.0 SECONDS.
Any thoughts?
Thanks.
Connie