Wednesday, September 25 2024 02:32:01
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 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
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 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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 1 iseed= -6119485
Processor 2 0 0 ivec_start 1
ivec_end 21
Processor 0 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:127315] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:127315] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
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End of minim, proc 2 time 49.74024915695190
End of minim, proc 1 time 49.74036693572998
End of minim, proc 3 time 49.83008503913879
End of cycle, master time for 31 iters 49.82271718978882
sec, Eval/s 12166.55843339341
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 1 time 87.33539009094238
End of cycle, master time for 20 iters 33.80826497077942
sec, Eval/s 12196.33720796924
End of minim, proc 3 time 87.33545899391174
End of minim, proc 2 time 87.33546900749207
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 3 time 123.0749580860138
End of minim, proc 1 time 123.0749981403351
End of cycle, master time for 19 iters 31.81011295318604
sec, Eval/s 12180.90613416672
End of minim, proc 2 time 123.0750460624695
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 3 time 184.5859889984131
End of minim, proc 1 time 184.6001660823822
End of cycle, master time for 34 iters 57.84341883659363
sec, Eval/s 12155.19438756267
End of minim, proc 2 time 184.6510031223297
UPDATING 3 4
End of RUN, master time 184.6609420776367 sec, Eval/s
12153.30093494518
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 1 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= -200.13485
Emin= -200.13485
Emin= -200.13485
Emin= -200.13485
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 14937 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@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@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@003.pdb:REMARK GM 3 e 14937 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@007.pdb:REMARK GM 7 e 78237 m 94 rms 2.40 %NC 46.7 ENERGY -1.96282E+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@008.pdb:REMARK GM 8 e 139691 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146775 m 296 rms 2.40 %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 139691 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184125 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146775 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189695 m 435 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 210382 m 513 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184125 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189695 m 435 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 214709 m 525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 210382 m 513 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241180 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 214709 m 525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246547 m 625 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241180 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246547 m 625 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268773 m 702 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268773 m 702 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309939 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309939 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346513 m 972 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346513 m 972 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 379940 m 1094 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 404556 m 1188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 379940 m 1094 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 404556 m 1188 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 14937 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@001.pdb:REMARK GM 1 e 4488 m 1 rms 2.29 %NC 46.7 ENERGY -1.79207E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 139691 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146775 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+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 14937 m 4 rms 2.32 %NC 46.7 ENERGY -1.88095E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184125 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189695 m 435 rms 2.05 %NC 46.7 ENERGY -1.97345E+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@012.pdb:REMARK GM 12 e 210382 m 513 rms 2.22 %NC 53.3 ENERGY -1.98390E+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@013.pdb:REMARK GM 13 e 214709 m 525 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@014.pdb:REMARK GM 14 e 241180 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 139691 m 275 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246547 m 625 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268773 m 702 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 146775 m 296 rms 2.40 %NC 46.7 ENERGY -1.96282E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 184125 m 412 rms 2.41 %NC 46.7 ENERGY -1.96677E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309939 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 189695 m 435 rms 2.05 %NC 46.7 ENERGY -1.97345E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346513 m 972 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 210382 m 513 rms 2.22 %NC 53.3 ENERGY -1.98390E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 379940 m 1094 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 404556 m 1188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 214709 m 525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 241180 m 605 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 246547 m 625 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 268773 m 702 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 309939 m 838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 346513 m 972 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 379940 m 1094 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 404556 m 1188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
