CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------
Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 3 out of 4 rank in CG_COMM 3
0 size of FG_COMM1 1
Processor 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 0 0 0 ivec_start 1
ivec_end 21
Processor 2 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:109236] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:109236] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 40.98163914680481
End of minim, proc 2 time 40.98166203498840
End of cycle, master time for 30 iters 40.98388099670410
sec, Eval/s 14276.12480250596
End of minim, proc 1 time 40.98822402954102
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 82.25418591499329
End of minim, proc 3 time 82.25420999526978
End of cycle, master time for 27 iters 38.11876392364502
sec, Eval/s 14260.53586335756
End of minim, proc 2 time 82.26276803016663
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 115.7916989326477
End of minim, proc 1 time 115.7917249202728
End of cycle, master time for 21 iters 30.21826314926147
sec, Eval/s 14286.59211376783
End of minim, proc 3 time 115.8242831230164
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 123.2818889617920
End of minim, proc 2 time 123.2881090641022
End of cycle, master time for 3 iters 4.325887918472290
sec, Eval/s 14237.07714132134
End of minim, proc 3 time 123.2922530174255
UPDATING 3 4
End of RUN, master time 123.2964711189270 sec, Eval/s
14251.39733565549
CG processor 0 is finishing work.
CG processor 1 is finishing work.
CG processor 2 is finishing work.
CG processor 3 is finishing work.
Warning: ieee_denorm is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13487
Emin= -200.13487
Emin= -200.13487
Emin= -200.13487
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4488 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6904 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14132 m 4 rms 2.32 %NC 46.7 ENERGY -1.88095E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 53299 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54339 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60728 m 37 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78795 m 96 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 113869 m 199 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 145706 m 304 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 149639 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 184039 m 440 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 224588 m 564 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 263409 m 676 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 302317 m 808 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339233 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359469 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418125 m 1224 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4488 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6904 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14132 m 4 rms 2.32 %NC 46.7 ENERGY -1.88095E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 53299 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54339 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60728 m 37 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78795 m 96 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 113869 m 199 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 145706 m 304 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 149639 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 184039 m 440 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 224588 m 564 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 263409 m 676 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 302317 m 808 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339233 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359469 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418125 m 1224 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4488 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6904 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14132 m 4 rms 2.32 %NC 46.7 ENERGY -1.88095E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 53299 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54339 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60728 m 37 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78795 m 96 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 113869 m 199 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 145706 m 304 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 149639 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 184039 m 440 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 224588 m 564 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 263409 m 676 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 302317 m 808 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339233 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359469 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418125 m 1224 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4488 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6904 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14132 m 4 rms 2.32 %NC 46.7 ENERGY -1.88095E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 53299 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54339 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60728 m 37 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78795 m 96 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 113869 m 199 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 145706 m 304 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 149639 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 184039 m 440 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 224588 m 564 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 263409 m 676 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 302317 m 808 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339233 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359469 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418125 m 1224 rms 3.38 %NC 46.7 ENERGY -2.00135E+02