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 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
0 size of FG_COMM1 1
Processor 0 out of 4 rank in CG_COMM 0
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
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 0 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:137577] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:137577] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
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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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 55.76415395736694
End of minim, proc 1 time 55.76957392692566
End of cycle, master time for 35 iters 55.78950214385986
End of minim, proc 2 time 55.79622817039490
sec, Eval/s 12210.07490340137
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
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UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
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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 94.82258796691895
End of minim, proc 3 time 94.82262086868286
End of minim, proc 2 time 94.82271409034729
End of cycle, master time for 22 iters 35.35741806030273
sec, Eval/s 12239.63806582020
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
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 134.4478681087494
End of minim, proc 2 time 134.4479060173035
End of minim, proc 3 time 134.4513208866119
End of cycle, master time for 22 iters 35.61262702941895
sec, Eval/s 12216.79039966905
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 186.5847630500793
End of minim, proc 3 time 186.5848000049591
End of cycle, master time for 30 iters 48.43084287643433
sec, Eval/s 12192.99448301231
End of minim, proc 1 time 186.5848240852356
UPDATING 3 4
End of RUN, master time 186.5875110626221 sec, Eval/s
12191.07852956230
CG processor 1 is finishing work.
CG processor 2 is finishing work.
CG processor 3 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_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= -200.13486
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 3668 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6251 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 53564 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54887 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60556 m 35 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78237 m 94 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 139683 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146767 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184117 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189383 m 433 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 211136 m 516 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 215400 m 526 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241160 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246767 m 628 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268910 m 704 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309803 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346530 m 970 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 366672 m 1040 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 3668 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6251 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 53564 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54887 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60556 m 35 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78237 m 94 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 139683 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146767 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184117 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189383 m 433 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 211136 m 516 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 215400 m 526 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241160 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246767 m 628 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268910 m 704 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309803 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346530 m 970 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 366672 m 1040 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 3668 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6251 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 53564 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54887 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60556 m 35 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78237 m 94 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 139683 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146767 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184117 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189383 m 433 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 211136 m 516 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 215400 m 526 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241160 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246767 m 628 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268910 m 704 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309803 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346530 m 970 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 366672 m 1040 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 3668 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6251 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 53564 m 21 rms 2.38 %NC 46.7 ENERGY -1.88477E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 54887 m 23 rms 2.32 %NC 46.7 ENERGY -1.88497E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 60556 m 35 rms 2.39 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 78237 m 94 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 139683 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146767 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184117 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189383 m 433 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 211136 m 516 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 215400 m 526 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241160 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246767 m 628 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268910 m 704 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309803 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346530 m 970 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 366672 m 1040 rms 3.38 %NC 46.7 ENERGY -2.00135E+02