Friday, June 28 2024 08:05:46
UNRES
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CTEST_FULL_OUTPUT [dell15:28640] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed [dell15:28640] 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= 0 iseed= -1111332 MPI: node= 1 iseed= -2222665 indpdb= 25 pdbref= T indpdb= 25 pdbref= T Call Read_Bridge. Call Read_Bridge. ns= 4 ns= 4 dc 6.010000000000000 dc 6.010000000000000 dc 6.010000000000000 15.35800000000000 -0.6060000000000001 dc 6.010000000000000 15.35800000000000 -0.6060000000000001 after etotal after etotal after hairpin after hairpin after secondary Calling MINIM_DC after secondary Calling MINIM_DC SUMSL return code is 4 eval 2166 # eval/s 379.8457231880782 refstr= T after hairpin after secondary SUMSL return code is 4 eval 2166 # eval/s 379.0670246960585 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
