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 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 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
Processor 3 out of 4 rank in CG_COMM 3
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= 2 iseed= -9179228
MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:82079] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:82079] 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 2 time 40.94512510299683
End of minim, proc 3 time 40.94514679908752
End of minim, proc 1 time 40.95164394378662
End of cycle, master time for 30 iters 40.94727802276611
sec, Eval/s 14287.78732678452
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 82.19286012649536
End of minim, proc 3 time 82.19288492202759
End of minim, proc 2 time 82.20488095283508
End of cycle, master time for 27 iters 38.09470987319946
sec, Eval/s 14272.53290049366
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 3 time 115.7138688564301
End of minim, proc 1 time 115.7138960361481
End of minim, proc 2 time 115.7512810230255
End of cycle, master time for 21 iters 30.20166897773743
sec, Eval/s 14292.78628006268
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 2 time 123.2004070281982
End of minim, proc 3 time 123.2069449424744
End of cycle, master time for 3 iters 4.320076227188110
sec, Eval/s 14256.22992770360
End of minim, proc 1 time 123.2077419757843
UPDATING 3 4
End of RUN, master time 123.2120358943939 sec, Eval/s
14261.31779452197
CG processor 3 is finishing work.
CG processor 0 is finishing work.
CG processor 1 is finishing work.
CG processor 2 is finishing work.
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
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...
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 302406 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339165 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359401 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418057 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 302406 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339165 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359401 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418057 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 302406 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339165 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359401 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418057 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 302406 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339165 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359401 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418057 m 1224 rms 3.38 %NC 46.7 ENERGY -2.00135E+02