Execution Time127.10s

Test: UNRES_CSA_local (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2018-07-06 04:29:59
Repository revision: 4a5964cdc6b84e3073a4155bf997640cf45b6993


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Test output
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 
 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
Inside initializeInside initializeInside initializeInside initialize MPI: node=             2  iseed=                  -9179228
 MPI: node=             0  iseed=                  -3059742
 MPI: node=             3  iseed=                 -12238971
 MPI: node=             1  iseed=                  -6119485
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 indpdb=            0  pdbref=  F
 ns=            0
 Call Read_Bridge.
 ns=            0
 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
 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
 UPDATING            97           97
[dell15:91206] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:91206] 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
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 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            2 time     41.05343604087830     
 End of minim, proc            1 time     41.05348205566406     
 End of cycle, master time for            30  iters     41.05545401573181      
 sec, Eval/s     14251.26122769954     
 End of minim, proc            3 time     41.05985689163208     
 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
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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
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            3 time     82.39028191566467     
 End of minim, proc            2 time     82.39030408859253     
 End of cycle, master time for            27  iters     38.17442297935486      
 sec, Eval/s     14242.02273585192     
 End of minim, proc            1 time     82.40141320228577     
 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
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            3 time     115.9757068157196     
 End of minim, proc            1 time     115.9757001399994     
 End of minim, proc            2 time     116.0096268653870     
 End of cycle, master time for            21  iters     30.26109099388123      
 sec, Eval/s     14264.72033302707     
 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     123.4731230735779     
 End of minim, proc            1 time     123.4782841205597     
 End of cycle, master time for             3  iters     4.332781076431274      
 sec, Eval/s     14214.42692662593     
 End of minim, proc            3 time     123.4842820167542     
 UPDATING             3            4
 End of RUN, master time     123.4887471199036      sec, Eval/s  
    14229.51516621859     
CG processor   0 is finishing work.
CG processor   2 is finishing work.
CG processor   1 is finishing work.
CG processor   3 is finishing work.
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...
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    184015 m    439 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    302266 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339182 m    939 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359418 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418074 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    184015 m    439 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    302266 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339182 m    939 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359418 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418074 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    184015 m    439 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@001.pdb:REMARK GM  1 e      4488 m      1 rms  2.29 %NC  46.7     ENERGY    -1.79207E+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@002.pdb:REMARK GM  2 e      6904 m      2 rms  2.39 %NC  46.7     ENERGY    -1.87310E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    302266 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339182 m    939 rms  3.38 %NC  46.7     ENERGY    -2.00135E+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@016.pdb:REMARK GM 16 e    359418 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418074 m   1224 rms  3.38 %NC  46.7     ENERGY    -2.00135E+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    184015 m    439 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    302266 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339182 m    939 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359418 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418074 m   1224 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02