[molpro-user] failure of qcisd optg

[Andy May]

Shachar,

If you can send the input and output files then I'll see if I can 
reproduce the error.

Best wishes,

Andy

On 15/02/13 08:13, Shachar Klaiman wrote:
> 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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