[molpro-user] problem occurs in readw
hstringf at purdue.edu
hstringf at purdue.edu
Fri Feb 22 15:24:44 GMT 2013
Hello,
I'm having a bit of trouble figuring out why this error is occurring:
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.22D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 21 ( 21 )
Number of closed-shell orbitals: 59 ( 59 )
Number of active orbitals: 1 ( 1 )
Number of external orbitals: 255 ( 255 )
Memory could be reduced to 2627.55 Mwords without degradation in triples
Number of N-1 electron functions: 119
Number of N-2 electron functions: 7021
Number of singly external CSFs: 30464
Number of doubly external CSFs: 346523520
Total number of CSFs: 346553984
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
ERROR READING 32768 WORDS AT OFFSET 923886080. FROM FILE 7 IMPLEMENTATION=df FILE HANDLE= 1029 IERR=******
Records on file 7
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE
1 4200 4096.116451840. df 0 0 0 0
2 4201 116455936.112570112. df 0 0 0 0
3 4202 229026048.232903680. df 0 0 0 0
4 4203 461929728.116451840. df 0 0 0 0
5 4204 578381568.112570112. df 0 0 0 0
6 4205 690951680.232903680. df 0 0 0 0
7 4100 923855360. 15360. df 0 0 0 0
8 4101 923870720. 15360. df 0 0 0 0
9 9229 923886080.207214560. df 0 0 0 1
? Error
? I/O error
? The problem occurs in readw
GLOBAL ERROR fehler on processor 0
Is this enough of the .out file to help you? Could you offer me any advice on what might be wrong/how to fix?
Thank you immensely.
Hannah
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