Tuesday, October 01 2024 07:38:03
UNRES
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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 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 1 out of 4 rank in CG_COMM 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
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= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 0 0 0 ivec_start 1
ivec_end 21
Processor 2 0 0 ivec_start 1
ivec_end 21
MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:173862] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:173862] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
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End of minim, proc 2 time 42.68234491348267
End of minim, proc 1 time 42.68237376213074
End of cycle, master time for 31 iters 42.68508386611938
sec, Eval/s 14234.22294086821
End of minim, proc 3 time 42.68972587585449
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 88.56743311882019
End of minim, proc 1 time 88.56745886802673
End of minim, proc 3 time 88.56960105895996
End of cycle, master time for 31 iters 42.71409893035889
sec, Eval/s 14242.86161325535
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 119.7284140586853
End of minim, proc 1 time 119.7309248447418
End of cycle, master time for 20 iters 27.80423712730408
sec, Eval/s 14279.44230881677
End of minim, proc 3 time 119.7363688945770
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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End of minim, proc 2 time 161.2543559074402
End of minim, proc 1 time 161.2543849945068
End of cycle, master time for 27 iters 38.38897609710693
sec, Eval/s 14220.25423702666
End of minim, proc 3 time 161.2685189247131
UPDATING 3 4
End of RUN, master time 161.2725148200989 sec, Eval/s
14224.66811879900
CG processor 2 is finishing work.
CG processor 1 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= -200.13487
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 7437 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14427 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 149641 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 183747 m 438 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 203389 m 509 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 243279 m 635 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 322972 m 898 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 343000 m 967 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 362529 m 1031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 381988 m 1102 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 7437 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14427 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 149641 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 183747 m 438 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 203389 m 509 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 243279 m 635 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 322972 m 898 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 343000 m 967 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 362529 m 1031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 381988 m 1102 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 7437 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14427 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 149641 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 183747 m 438 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 203389 m 509 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 243279 m 635 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 322972 m 898 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 343000 m 967 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 362529 m 1031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 381988 m 1102 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 7437 m 2 rms 2.39 %NC 46.7 ENERGY -1.87310E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 14427 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 149641 m 321 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 183747 m 438 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 203389 m 509 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 243279 m 635 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 322972 m 898 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 343000 m 967 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 362529 m 1031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 381988 m 1102 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
