[molpro-user] Error reading from file 5 in EOM-CCSD?

[Jiahao Chen]

From: Jiahao Chen <jiahao at mit.edu>
Date: Sat, Dec 8, 2012 at 11:24 AM
Subject: Error reading from file 5 in EOM-CCSD?
To: molpro-user at molpro.net

Hi all,

I have encountered a disk read error in a large EOM-CCSD job that I am
running and would like some help figuring out what the problem is.

---

 Starting EOM-CCSD program.     Author: T. Korona (1999)

 <F|T> is nonzero and equal to        -0.0000052333


 EOM-CCSD FOR    2 EXCITED STATES OF SYMMETRY 1    STATE(S)  1  2


 Number of N-1 electron functions:              58
 Number of N-2 electron functions:            1711
 Number of singly external CSFs:             23780
 Number of doubly external CSFs:         282756090
 Total number of CSFs:                   282779871

 Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy
Total energy


 ERROR READING        32768 WORDS AT OFFSET  566019357. FROM FILE 5
IMPLEMENTATION=sf    FILE HANDLE= -2997  IERR= -1997

 ? Error
 ? I/O error
 ? The problem occurs in readw

 GLOBAL ERROR fehler on processor   0

---
Please find attached the full output file. The input deck includes
some extra print options as we are interested in benchmarking this
code with the same calculation in Q-Chem.

---

Thanks,

 · Jiahao Chen · MIT Chemistry ·
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