Execution Time127.00s

Test: UNRES_CSA_local (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2018-09-06 04:27:41
Repository revision: 6f95af5d4a04ea311fb1e784ce812f133dc8f2e5


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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 
 Processor            0  out of            4  rank in CG_COMM            0 
  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=             3  iseed=                 -12238971
 MPI: node=             1  iseed=                  -6119485
 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=             2  iseed=                  -9179228
 MPI: node=             0  iseed=                  -3059742
 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
 UPDATING            97           97
[dell15:114863] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:114863] 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            1 time     41.07195806503296     
 End of minim, proc            2 time     41.07198905944824     
 End of cycle, master time for            30  iters     41.07390499114990      
 sec, Eval/s     14243.73942838059     
 End of minim, proc            3 time     41.07831597328186     
 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     82.36139488220215     
 End of minim, proc            1 time     82.36142706871033     
 End of minim, proc            2 time     82.36923408508301     
 End of cycle, master time for            27  iters     38.12642097473145      
 sec, Eval/s     14259.35050028203     
 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
 UPDATING           100          100
 End of minim, proc            3 time     115.8970839977264     
 End of minim, proc            1 time     115.8971149921417     
 End of minim, proc            2 time     115.9326601028442     
 End of cycle, master time for            21  iters     30.21419906616211      
 sec, Eval/s     14286.85893856565     
 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     123.3870480060577     
 End of minim, proc            3 time     123.3921809196472     
 End of minim, proc            1 time     123.3955221176147     
 End of cycle, master time for             3  iters     4.324007987976074      
 sec, Eval/s     14243.26693458014     
 UPDATING             3            4
 End of RUN, master time     123.3997111320496      sec, Eval/s  
    14239.22295992830     
CG processor   2 is finishing work.
CG processor   0 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_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     53429 m     22 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    302249 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339107 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359401 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418057 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     53429 m     22 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    302249 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339107 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359401 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418057 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     53429 m     22 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    302249 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339107 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359401 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418057 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     53429 m     22 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    302249 m    808 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339107 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359401 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418057 m   1224 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02