<div dir="ltr">Dear Molpro users,<div><br></div><div style>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. </div>
<div style><br></div><div style>The error only appears in the PBS log:</div><div style><br></div><div style>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br></div><div><div>Image PC Routine Line Source</div>
<div>libmpi.so.4 00002AAAAACC63A0 Unknown Unknown Unknown</div><div>molpro.exe 00000000018FA41D Unknown Unknown Unknown</div><div>molpro.exe 00000000018EBEA8 Unknown Unknown Unknown</div>
<div>molpro.exe 000000000046DEB5 Unknown Unknown Unknown</div><div>molpro.exe 0000000000421226 Unknown Unknown Unknown</div><div>molpro.exe 0000000001D0D99B Unknown Unknown Unknown</div>
<div>molpro.exe 0000000001D0B0C3 Unknown Unknown Unknown</div><div>molpro.exe 0000000001E07524 Unknown Unknown Unknown</div><div>molpro.exe 0000000001E5DF2D Unknown Unknown Unknown</div>
<div>molpro.exe 0000000001E52D44 Unknown Unknown Unknown</div><div>molpro.exe 0000000001E509F6 Unknown Unknown Unknown</div><div>molpro.exe 00000000005B5DD9 Unknown Unknown Unknown</div>
<div>molpro.exe 0000000000413506 Unknown Unknown Unknown</div><div>molpro.exe 0000000000411BA4 Unknown Unknown Unknown</div><div>molpro.exe 00000000004A5B4F Unknown Unknown Unknown</div>
<div>molpro.exe 000000000040EAC1 Unknown Unknown Unknown</div><div>molpro.exe 000000000040EA5C Unknown Unknown Unknown</div><div>libc.so.6 0000003A3041D994 Unknown Unknown Unknown</div>
<div>molpro.exe 000000000040E969 Unknown Unknown Unknown</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div></div><div><br></div><div>--------------------------------------</div>
<div style>the last part of the molpro output:</div><div style><br></div><div style><br></div><div><div>RESULTS</div><div> =======</div><div><br></div><div> Reference energy -339.599577245823</div><div>
QCISD singlet pair energy -0.935891040246</div><div> QCISD triplet pair energy -0.464332775793</div><div> QCISD correlation energy -1.400223774967</div><div><br></div><div> !QCISD total energy -340.999801020791</div>
<div><br></div><div> Timing summary (sec):</div><div><br></div><div> STEP CPU(USER) SYS CPU(TOT) WALL</div><div> Transformation 104.43 11.04 115.47 189.47</div><div> CCSD iterations 4424.35 228.90 4653.25 4847.98</div>
<div><br></div><div> Program statistics:</div><div><br></div><div> Available memory in ccsd: 199998300</div><div> Min. memory needed in ccsd: 106382167</div><div> Max. memory used in ccsd: 149342907</div>
<div> Max. memory used in cckext: 110566686 (17 integral passes)</div><div><br></div><div> Starting CP-QCISD iterations. Author: G. Rauhut (1999)</div><div><br></div><div> Loop Var(Pairs) Var(Singles) Time/Loop Tot-Time DIIS</div>
<div> 1 0.37D+00 0.44D-10 4.2 677.6 0 0</div><div> 2 0.67D-02 0.14D-01 1700.1 2377.6 1 1</div><div> 3 0.11D-02 0.36D-03 1701.4 4079.0 2 2</div><div> 4 0.16D-03 0.67D-03 1712.8 5791.8 3 3</div>
<div> 5 0.32D-04 0.12D-03 1702.1 7493.9 4 4</div><div> 6 0.24D-05 0.51D-04 1707.6 9201.5 5 5</div><div> 7 0.14D-05 0.15D-04 1704.7 10906.3 6 6</div><div> 8 0.29D-06 0.29D-05 1705.8 12612.0 6 2</div>
<div> 9 0.88D-07 0.42D-06 1707.0 14319.1 6 1</div><div> 10 0.10D-07 0.64D-07 1706.5 16025.6 6 4</div><div> 11 0.23D-08 0.11D-07 1707.9 17733.5 6 3</div><div> 12 0.34D-09 0.21D-08 1705.5 19438.9 6 6</div>
<div> 13 0.95D-10 0.33D-09 1704.1 21143.0 6 5</div><div> 14 0.15D-10 0.70D-10 1708.4 22851.4 6 2</div><div><br></div><div> Time needed for computing effective density matrices: 1713.8 sec.</div>
</div><div><br></div><div>------</div><div><br></div><div style>and then it stops.</div><div style><br></div><div style>Any ideas?</div><div style><br></div><div style>Thanks for your help.</div><div style><br></div><div style>
Best,</div><div style>Shachar</div><div><br></div></div>