[molpro-user] failure of qcisd optg

[Shachar Klaiman]

Dear Molpro users,

I am trying to perform a qcisd optimization but after the initial QCISD
calculation the program crashes with a segmentation fault. I am using
Molpro 2012 parallel installation with intel compiler 12.0.5 impi 4.0.2 and
MKL 10.3.5 . All the tests pass.

The error only appears in the PBS log:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
libmpi.so.4        00002AAAAACC63A0  Unknown               Unknown  Unknown
molpro.exe         00000000018FA41D  Unknown               Unknown  Unknown
molpro.exe         00000000018EBEA8  Unknown               Unknown  Unknown
molpro.exe         000000000046DEB5  Unknown               Unknown  Unknown
molpro.exe         0000000000421226  Unknown               Unknown  Unknown
molpro.exe         0000000001D0D99B  Unknown               Unknown  Unknown
molpro.exe         0000000001D0B0C3  Unknown               Unknown  Unknown
molpro.exe         0000000001E07524  Unknown               Unknown  Unknown
molpro.exe         0000000001E5DF2D  Unknown               Unknown  Unknown
molpro.exe         0000000001E52D44  Unknown               Unknown  Unknown
molpro.exe         0000000001E509F6  Unknown               Unknown  Unknown
molpro.exe         00000000005B5DD9  Unknown               Unknown  Unknown
molpro.exe         0000000000413506  Unknown               Unknown  Unknown
molpro.exe         0000000000411BA4  Unknown               Unknown  Unknown
molpro.exe         00000000004A5B4F  Unknown               Unknown  Unknown
molpro.exe         000000000040EAC1  Unknown               Unknown  Unknown
molpro.exe         000000000040EA5C  Unknown               Unknown  Unknown
libc.so.6          0000003A3041D994  Unknown               Unknown  Unknown
molpro.exe         000000000040E969  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred

--------------------------------------
the last part of the molpro output:


RESULTS
 =======

  Reference energy                   -339.599577245823
  QCISD singlet pair energy            -0.935891040246
  QCISD triplet pair energy            -0.464332775793
  QCISD correlation energy             -1.400223774967

 !QCISD total energy                 -340.999801020791

 Timing summary (sec):

 STEP                 CPU(USER)    SYS     CPU(TOT)    WALL
 Transformation        104.43     11.04    115.47    189.47
 CCSD iterations      4424.35    228.90   4653.25   4847.98

 Program statistics:

 Available memory in ccsd:               199998300
 Min. memory needed in ccsd:             106382167
 Max. memory used in ccsd:               149342907
 Max. memory used in cckext:             110566686 (17 integral passes)

 Starting CP-QCISD iterations.     Author: G. Rauhut (1999)

 Loop  Var(Pairs) Var(Singles)  Time/Loop   Tot-Time   DIIS
   1     0.37D+00     0.44D-10        4.2      677.6   0  0
   2     0.67D-02     0.14D-01     1700.1     2377.6   1  1
   3     0.11D-02     0.36D-03     1701.4     4079.0   2  2
   4     0.16D-03     0.67D-03     1712.8     5791.8   3  3
   5     0.32D-04     0.12D-03     1702.1     7493.9   4  4
   6     0.24D-05     0.51D-04     1707.6     9201.5   5  5
   7     0.14D-05     0.15D-04     1704.7    10906.3   6  6
   8     0.29D-06     0.29D-05     1705.8    12612.0   6  2
   9     0.88D-07     0.42D-06     1707.0    14319.1   6  1
  10     0.10D-07     0.64D-07     1706.5    16025.6   6  4
  11     0.23D-08     0.11D-07     1707.9    17733.5   6  3
  12     0.34D-09     0.21D-08     1705.5    19438.9   6  6
  13     0.95D-10     0.33D-09     1704.1    21143.0   6  5
  14     0.15D-10     0.70D-10     1708.4    22851.4   6  2

 Time needed for computing effective density matrices:   1713.8 sec.

------

and then it stops.

Any ideas?

Thanks for your help.

Best,
Shachar
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