[CPMD-list] stack entry size mismatch

[Jim Kress]

I'm doing transition state geometry optimizations using PRFO in CPMD v3.7.2
on a small Red Hat 7.3 Linux cluster.  The program was compiled using PGI v5
and MPICH 1.2.5.  At Geometry Step 215 the calculation terminates with the
following error information:

 *** TOTAL STEP NR.  2442           GEOMETRY STEP NR.    215  ***
 *** GNMAX=  1.006908E-04                ETOT=    -54.683997  ***
 *** GNORM=  3.294110E-05               DETOT=    -1.152E-09  ***
 *** CNSTR=  0.000000E+00                TCPU=          6.23  ***
 ****************************************************************
 STACK            1 ENTRY SIZE MISMATCH
 ALLOCATED:           1095258144
 DATA TO BE STORED:       132202


 PROGRAM STOPS IN SUBROUTINE STACK_DO_SCHED| CANNOT RECOVER [PROC=   0]
p0_8826:  p4_error: : 999

This error is repeatable.  When I restart the calculation, it proceeds
normally until the next GEOMETRY STEP NR.    215 when it fails again with
the same error.  An input file is attached.

I have never had this problem using RFO to provide the same capability.

Any ideas about what is happening and what I need to do to fix this?  Any
suggestions would be welcome.

Thanks.

Jim
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