Execution Time166.19s

Test: UNRES_CSA_local (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2018-02-25 04:21:09
Repository revision: e26610dc1d9f408822f8530f2dca7a04fc36c637


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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            0  out of            4  rank in CG_COMM            0 
  size of CG_COMM            4  size of FG_COMM            1  rank in FG_COMM1 
 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
            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
 indpdb=            0  pdbref=  F
 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
[dell15:60140] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:60140] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
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 UPDATING           100          100
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 UPDATING           100          100
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 UPDATING           100          100
 UPDATING           100          100
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 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            2 time     41.10032701492310     
 End of minim, proc            1 time     41.10035181045532     
 End of minim, proc            3 time     41.10689306259155     
 End of cycle, master time for            30  iters     41.10213303565979      
 sec, Eval/s     14234.05445874102     
 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
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 UPDATING           100          100
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 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            1 time     89.66830992698669     
 End of minim, proc            3 time     89.66833496093750     
 End of cycle, master time for            32  iters     45.38542795181274      
 End of minim, proc            2 time     89.66835403442383     
 sec, Eval/s     14227.31985000947     
 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
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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
 End of minim, proc            2 time     121.4157841205597     
 End of minim, proc            1 time     121.4158029556274     
 End of cycle, master time for            20  iters     28.40670180320740      
 sec, Eval/s     14218.51092738952     
 End of minim, proc            3 time     121.4326870441437     
 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
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 UPDATING           100          100
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 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
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 UPDATING           100          100
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 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            1 time     162.6956079006195     
 End of minim, proc            2 time     162.6988000869751     
 End of cycle, master time for            27  iters     38.12214899063110      
 sec, Eval/s     14223.96203669586     
 End of minim, proc            3 time     162.7026059627533     
 UPDATING             3            4
 End of RUN, master time     162.7064268589020      sec, Eval/s  
    14210.07175091500     
CG processor   1 is finishing work.
CG processor   2 is finishing work.
CG processor   3 is finishing work.
CG processor   0 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    184039 m    440 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    302369 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339175 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359469 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418243 m   1226 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    184039 m    440 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    302369 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339175 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359469 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418243 m   1226 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    184039 m    440 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    302369 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339175 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359469 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418243 m   1226 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    184039 m    440 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    302369 m    809 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    339175 m    938 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    359469 m   1018 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    418243 m   1226 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02