[molpro-user] more on I/O error on large ccsd(t) job

[helden at fhi-berlin.mpg.de]

Dear all,
a few days ago, I posted a question on an I/O related error when running a
ccsd(t) using a large basis. I think that I am close to an solution and it
seems to point to a BUG in molpro. When running the job and assign it 1000
Mword, the job crashes in the integral transformation, BEFORE the HF,
CCSD... on an I/O error (which is NOT due to a full disk).

when I give the job LESS memory, 300 Mword, for example, everything looks
better. It transforms the integrals, performs the HF and before the
ccsd(t) crashes and complains that it does not have enough memory for the
tripples.

So, what I need to do is to run the program with little memory through the
SCF and then restart it for the ccsd(t). I guess it might eventually
figure out how to do this, but is a gentle soul would point me in the
right direction, I would appreciate that.

Happy holydays,

...Gert


     108173.984 MB (compressed) written to integral file ( 43.0%)

     Node minimum: 26378.240 MB, node maximum: 27822.916 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 7385262466.     BUFFER LENGTH: 
32768
 NUMBER OF SEGMENTS: 155  SEGMENT LENGTH:   47998888      RECORD LENGTH:
262144

 Memory used in sort:      48.29 MW

 SORT1 READ31451116099. AND WROTE 5877056503. INTEGRALS IN33710 RECORDS.
CPU TIME:  3773.57 SEC, REAL TIME:  5650.42 SEC
 SORT2 READ23507657552. AND WROTE29541429126. INTEGRALS IN***** RECORDS.
CPU TIME:   453.43 SEC, REAL TIME:  8024.31 SEC

 Node minimum: 7385218324.  Node maximum: 7385657268. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000   
0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       14.87       500      700      610      900  
   950      970     1000     1100     1400     1410
                                          VAR     GEOM    BASINP   SYMINP 
  ZMAT    AOBASIS   BASIS      S
       T        V
                                         1200     1210     1080     1600  
   129      960     1650     1700
                                          H0       H01     AOSYM     SMH  
   P2S    ABASIS   MOLCAS   
OPER

              2       4        1.33       500      610      700     1000
                                          VAR    BASINP    GEOM     BASIS

 PROGRAMS   *        TOTAL       INT   RESTART
 CPU TIMES  *      5403.30   5403.00      0.07
 REAL TIME  *     15527.32 SEC
 DISK USED  *       392.09 GB
 **********************************************************************************************************************************
.
.<snip>
.
 Length of J-op  integral file:              0.00 MB
 Length of K-op  integral file:             24.19 MB
 Length of 3-ext integral record:            0.00 MB

 A further603429184 words of memory are needed for the triples to run
 Increase memory to 903.7 Mword

 GA ERROR fehler on processor   0

 GA_DESTROY IHANDLE=    -1000  CURRENT GAMEM=         0  MAX GAMEM=         0