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
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 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
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 3 0 0 ivec_start 1
ivec_end 21
Processor 2 0 0 ivec_start 1
ivec_end 21
Processor 1 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
[dell15:50611] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:50611] 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 41.04182100296021
End of minim, proc 2 time 41.04191398620605
End of minim, proc 1 time 41.04839897155762
End of cycle, master time for 30 iters 41.04407000541687
sec, Eval/s 14257.11436323861
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 3 time 82.38386392593384
End of minim, proc 1 time 82.38389205932617
End of cycle, master time for 27 iters 38.17907190322876
sec, Eval/s 14241.54577089176
End of minim, proc 2 time 82.39646005630493
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
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 115.9981858730316
End of minim, proc 1 time 115.9982120990753
End of minim, proc 2 time 116.0353999137878
End of cycle, master time for 21 iters 30.28289294242859
sec, Eval/s 14256.10164856917
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 123.4996490478516
End of minim, proc 3 time 123.5067229270935
End of minim, proc 1 time 123.5084850788116
End of cycle, master time for 3 iters 4.329505920410156
sec, Eval/s 14225.17976235160
UPDATING 3 4
End of RUN, master time 123.5127379894257 sec, Eval/s
14228.17620762689
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 1 is finishing work.
CG processor 0 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_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...
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 302435 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339194 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359430 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418086 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 302435 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339194 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359430 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418086 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 302435 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339194 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359430 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418086 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 302435 m 810 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 339194 m 939 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 359430 m 1018 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 418086 m 1224 rms 3.38 %NC 46.7 ENERGY -2.00135E+02