From chemistry-request@ccl.net Thu Nov 28 02:14:02 1991 Date: Thu, 28 Nov 91 14:54:45 SST From: Lam Yulin Subject: G86 Problem To: CHEMISTRY@ccl.net Status: R Dear computational chemists, I have a problem with Gaussian86. We run it on the NEC SX-1A. It has abnormally terminated (after a total of about 30 hrs supercomputer cputime) and I'm at a total loss as to how to interpret or decipher what went wrong. Any suggestions will be MOST appreciated. Thank you. Regards Yulin National University of Singapore The output of the last restart is as follows: STARTING GAUSSIAN 86 MEMORY AVAILABLE BEYOND L0 (R*8 WORDS): 2000000 << ENTER LINK0001 >> **************************************************** GAUSSIAN 86 HNSX-PMN-G86REV1.0 1 JUNE 11/26/91 17:50:00 **************************************************** ------------------------------------------------------------- #N MP2/3-21G* FREQ=(NUMER RESTART) GEOM=CHECKPOINT GUESS=READ ------------------------------------------------------------- 1/35=1,38=10/6(3); 7/8=1,25=1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=5,7=1,25=14/1,2,3,11,14; 4/5=5,16=2/1; 5//1,2; 8/6=4/1,2; 9//1; 11/5=1,6=1,8=1,9=11,15=111/1,2,10; 10/5=1,8=1,9=1/1,2; 7/5=1,7=1/7,16; 1/38=10/6(-8); 7/8=1,25=1/16; 1/10=4,30=1,38=10/3; 99//99; 2000000 DOUBLEWORDS ( 15.3 MBYTES) SCRATCH STORAGE AVAILABLE AT 20000000 0 WORDS ( 0.0 MBYTES) INTEGRAL STORAGE AVAILABLE AT 00000000 RESTORING STATE FROM THE CHECKPOINT FILE: MAXIMUM DIFFERENCE IN OFF-DIAGONAL FC ELEMENTS: I= 23 J= 10 DIFFERENCE= 5.9076797867D-05 MAX DIFFERENCE BETWEEN ANALYTIC AND NUMERICAL FORCES: I= 15 DIFFERENCE= 1.8277688732D-04 FRZATM: IATOM= 1 BUT NATOMS= 0. ********************************************************************* * THE GAUSSIAN PROGRAM DETECTED AN ERROR AND IS TERMINATING THE RUN * * A DIAGNOSTIC IS GIVEN ABOVE ... A TRACEBACK FOLLOWS * ********************************************************************* **** 090 FATAL EXCEPTION (06-04) : PROG=TIGER ELN=10(8.25.5A9C) CALLED FROM LNK1E ELN=56021(8.25.52A0) CALLED FROM FRZATM ELN=66300(8.32.DEB0) CALLED FROM FRCOUT ELN=2930(8.12.29FC) CALLED FROM LK0716 ELN=220(8.12.258) From chemistry-request@ccl.net Thu Nov 28 09:15:58 1991 Date: Thu, 28 Nov 91 09:05:15 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: G86 Problem To: chemistry@ccl.net Status: R Lam Yulin writes: Dear computational chemists, I have a problem with Gaussian86. We run it on the NEC SX-1A. It has abnormally terminated (after a total of about 30 hrs supercomputer cputime) and I'm at a total loss as to how to interpret or decipher what went wrong. Any suggestions will be MOST appreciated. Thank you. Regards Yulin National University of Singapore The output of the last restart is as follows: STARTING GAUSSIAN 86 MEMORY AVAILABLE BEYOND L0 (R*8 WORDS): 2000000 << ENTER LINK0001 >> **************************************************** GAUSSIAN 86 HNSX-PMN-G86REV1.0 1 JUNE 11/26/91 17:50:00 **************************************************** ------------------------------------------------------------- #N MP2/3-21G* FREQ=(NUMER RESTART) GEOM=CHECKPOINT GUESS=READ ------------------------------------------------------------- 1/35=1,38=10/6(3); 7/8=1,25=1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=5,7=1,25=14/1,2,3,11,14; 4/5=5,16=2/1; 5//1,2; 8/6=4/1,2; 9//1; 11/5=1,6=1,8=1,9=11,15=111/1,2,10; 10/5=1,8=1,9=1/1,2; 7/5=1,7=1/7,16; 1/38=10/6(-8); 7/8=1,25=1/16; 1/10=4,30=1,38=10/3; 99//99; 2000000 DOUBLEWORDS ( 15.3 MBYTES) SCRATCH STORAGE AVAILABLE AT 20000000 0 WORDS ( 0.0 MBYTES) INTEGRAL STORAGE AVAILABLE AT 00000000 RESTORING STATE FROM THE CHECKPOINT FILE: MAXIMUM DIFFERENCE IN OFF-DIAGONAL FC ELEMENTS: I= 23 J= 10 DIFFERENCE= 5.9076797867D-05 MAX DIFFERENCE BETWEEN ANALYTIC AND NUMERICAL FORCES: I= 15 DIFFERENCE= 1.8277688732D-04 FRZATM: IATOM= 1 BUT NATOMS= 0. ********************************************************************* * THE GAUSSIAN PROGRAM DETECTED AN ERROR AND IS TERMINATING THE RUN * * A DIAGNOSTIC IS GIVEN ABOVE ... A TRACEBACK FOLLOWS * ********************************************************************* **** 090 FATAL EXCEPTION (06-04) : PROG=TIGER ELN=10(8.25.5A9C) CALLED FROM LNK1E ELN=56021(8.25.52A0) CALLED FROM FRZATM ELN=66300(8.32.DEB0) CALLED FROM FRCOUT ELN=2930(8.12.29FC) CALLED FROM LK0716 ELN=220(8.12.258) This bug was fixed years ago (in Gaussian 88). I don't understand why you're willing to spend 30 hours of supercomputer time but not interested in using a recent version of the program for the calculation. We are happy to respond to bug reports about our current program and to resolve them constructively, but we can't retroactively fix five year old code! Michael Frisch Gaussian, Inc. -------