PC GAMESS/Firefly-related discussion club

Yongle Li
yongleli@itcc.nju.edu.cn

The computer I used is:
CPU: Intel-Xeon,
System: Red Hat  Enterprise Linux AS release 4
Intel MPI 3.0, Intel MKL 9.0
The input file is:

$CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=B3LYP CITYP=TDDFT $END
$TDDFT MULT=1 NSTATE=4 $END
$BASIS  GBASIS=n31 ngauss=6 NDFUNC=1 $END
$DATA
H2O
CNV 2

O ?????8.0 ?0.0000000000 ?0.0000000000 ?0.7205815395
H ?????1.0 ?0.0000000000 ?0.7565140024 ?0.1397092302
$END

and when I subbed the job with:
mpirun < /dev/null -n 4 ./pcgamess -i test3.inp -o test3.out /localhome/yongle/PC-GAMESS

I received the error information:
========================================
TID 9329 caught signal 11, exiting.

Dump of registers follows


TID 9328 caught signal 11, exiting.

Dump of registers follows

eax :: 0x01de9d60, edx :: 0xf511d3c8

TID 9330 caught signal 11, exiting.

Dump of registers follows

ecx :: 0x0000003e, ebx :: 0xf5103f78
eax :: 0x1ff67478, esi :: 0xffffa89c, edi :: 0xf514bc40
edx :: 0xf511d3c8
ebp :: 0xffffa4b0, esp :: 0xffffa2b0
eip :: 0x10571717, ecx :: 0x00000002, eflags :: 0x00010286

ebx :: 0xf5103f78
cs :: 0x0023
ds :: 0x002b
es :: 0x002b
esi :: 0xffffa89c, ss :: 0x002b
fs :: 0x01cf
edi :: 0xf514bc40
gs :: 0x005b

Stack backtrace

ebp :: 0xffffa4b0, esp :: 0xffffa4b0, ebp :: 0xffffa798, eip :: 0xf50f07e0
esp :: 0xffffa2b0
esp :: 0xffffa798, ebp :: 0x0b3a2b69, eip :: 0xc01e5453
eip :: 0x10571717, eflags :: 0x00010286

cs :: 0x0023
ds :: 0x002b
es :: 0x002b
eax :: 0x1ff67478, ss :: 0x002b
fs :: 0x01cf
gs :: 0x005b

Stack backtrace

esp :: 0xffffa4b0, ebp :: 0xffffa798, eip :: 0xf50f07e0
edx :: 0xf511d3c8
esp :: 0xffffa798, ebp :: 0x0b3a2b69, eip :: 0xc01e5453
ecx :: 0x00000002, ebx :: 0xf5103f78
esi :: 0xffffa89c, edi :: 0xf514bc40
ebp :: 0xffffa4b0, esp :: 0xffffa2b0
eip :: 0x10571717, eflags :: 0x00010286

cs :: 0x0023
ds :: 0x002b
es :: 0x002b
ss :: 0x002b
fs :: 0x01cf
gs :: 0x005b

Stack backtrace

esp :: 0xffffa4b0, ebp :: 0xffffa798, eip :: 0xf50f07e0
esp :: 0xffffa798, ebp :: 0x0b3a2b69, eip :: 0xc01e5453

[yongle@cu02 PC-GAMESS]$ rank 2 in job 1 localhost_49714 caused collective abort of all ranks
exit status of rank 2: killed by signal 9
=====================================================

And in output file:

--------------------------
R-B3LYP SCF CALCULATION
--------------------------

NUCLEAR ENERGY = 9.2267391005
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY CONV= 1.00E-05
MEMORY REQUIRED FOR SCF STEP= 85597 WORDS.

XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION


ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -97.011922222 -97.011922222 57.438108747 16.002497901