Execution Time2.99s

Test: UNRES_M_ss_static_min (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2024-03-30 04:37:03
Repository revision: e5301131661f6c05ad36e8aceadd77d37334772a


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Test output
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.

The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.

  Local host: dell15
--------------------------------------------------------------------------
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
[dell15:96420] 1 more process has sent help message help-btl-vader.txt / cma-permission-denied
[dell15:96420] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
 MPI: node=             0  iseed=                  -1111332
 MPI: node=             1  iseed=                  -2222665
 indpdb=           25  pdbref=  T
 indpdb=           25  pdbref=  T
 Call Read_Bridge.
 ns=            4
 dc    6.010000000000000     
 dc    6.010000000000000         15.35800000000000      
  -0.6060000000000001     
 Call Read_Bridge.
 ns=            4
 dc    6.010000000000000     
 dc    6.010000000000000         15.35800000000000      
  -0.6060000000000001     
 after etotal
 after hairpin
 after secondary
 Calling MINIM_DC
 after etotal
 after hairpin
 after secondary
 Calling MINIM_DC
 SUMSL return code is            8  eval          1715
 # eval/s    651.6082080310794     
 refstr=  T
 after hairpin
 after secondary
 SUMSL return code is            8  eval          1715
 # eval/s    640.2818943308704     
 refstr=  T
 after hairpin
 after secondary
CG processor   0 is finishing work.
CG processor   1 is finishing work.
initial energy=134.706 reference=134.706
SUMSL return code 8
ERROR = SUMSL return code 8 is not 4
but not failing this test, it is known problem with dissulfides
OK: absdiff= 2.843400, ene= -144.841000