CTEST_FULL_OUTPUT
[dell15:187204] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:187204] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero 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_inexact is signaling
Bye Bye...
--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
MPI: node= 1 iseed= -2222665
MPI: node= 0 iseed= -1111332
indpdb= 25 pdbref= T
indpdb= 25 pdbref= T
Call Read_Bridge.
ns= 4
Call Read_Bridge.
ns= 4
dc 6.010000000000000
dc 6.010000000000000 15.35800000000000
-0.6060000000000001
dc 6.010000000000000
dc 6.010000000000000 15.35800000000000
-0.6060000000000001
after etotal
after hairpin
after etotal
after secondary
Calling MINIM_DC
after hairpin
after secondary
Calling MINIM_DC
SUMSL return code is 4 eval 2166
# eval/s 374.5636263156514
refstr= T
after hairpin
after secondary
SUMSL return code is 4 eval 2166
# eval/s 372.3264156619951
refstr= T
after hairpin
after secondary
CG processor 1 is finishing work.
CG processor 0 is finishing work.
initial energy=134.706 reference=134.706
SUMSL return code 20
ERROR = SUMSL return code 20 is not 4
but not failing this test, it is known problem with dissulfides
OK: absdiff= 3.269100, ene= -145.266700