Execution Time126.92s

Test: UNRES_CSA_local (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2018-04-01 04:28:01
Repository revision: eeac8f8e7683a0ff43598f9b7dee32636646c83b


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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            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            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            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
Inside initializeInside initializeInside initializeInside initialize MPI: node=             1  iseed=                  -6119485
 MPI: node=             3  iseed=                 -12238971
 indpdb=            0  pdbref=  F
 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            1            0            0  ivec_start            1 
  ivec_end           21
 MPI: node=             0  iseed=                  -3059742
 MPI: node=             2  iseed=                  -9179228
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 ns=            0
 Processor            2            0            0  ivec_start            1 
  ivec_end           21
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 ns=            0
 Processor            0            0            0  ivec_start            1 
  ivec_end           21
 Exitted from make_ranvar nconfr=          100
 FEEDIN: NCONF=          100
 UPDATING            97           97
[dell15:70530] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:70530] 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     41.00142812728882     
 End of minim, proc            2 time     41.00145006179810     
 End of minim, proc            1 time     41.00780200958252     
 End of cycle, master time for            30  iters     41.00399899482727      
 sec, Eval/s     14268.43757541324     
 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     82.31168913841248     
 End of minim, proc            2 time     82.31174206733704     
 End of minim, proc            1 time     82.31962394714355     
 End of cycle, master time for            27  iters     38.14469599723816      
 sec, Eval/s     14253.67238578507     
 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
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            1 time     115.8831720352173     
 End of minim, proc            3 time     115.8832020759583     
 End of cycle, master time for            21  iters     30.24429106712341      
 sec, Eval/s     14273.86739010973     
 End of minim, proc            2 time     115.9174439907074     
 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     123.3764760494232     
 End of minim, proc            3 time     123.3848021030426     
 End of minim, proc            1 time     123.3859300613403     
 End of cycle, master time for             3  iters     4.326227903366089      
 sec, Eval/s     14235.95829338545     
 UPDATING             3            4
 End of RUN, master time     123.3907999992371      sec, Eval/s  
    14241.04552374136     
CG processor   2 is finishing work.
CG processor   1 is finishing work.
CG processor   0 is finishing work.
CG processor   3 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      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    302318 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339124 m    938 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    302318 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339124 m    938 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    302318 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339124 m    938 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    302318 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339124 m    938 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