Execution Time94.60s

Test: UNRES_remd_dfa (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2018-07-19 04:28:36
Repository revision: 11a30d63a53082c984f22fcf36766666cbec2cc1

Histograms remd_dfa
Energy remd_dfa

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Test 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.
--------------------------------------------------------------------------
 nodes            8  rank            0
 nodes            8  rank            2
 nodes            8  rank            3
 nodes            8  rank            7
 nodes            8  rank            1
 nodes            8  rank            4
 nodes            8  rank            5
 nodes            8  rank            6
 Processor            0  out of            8  rank in CG_COMM            0 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            2  out of            8  rank in CG_COMM            2 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            6  out of            8  rank in CG_COMM            6 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            7  out of            8  rank in CG_COMM            7 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            1  out of            8  rank in CG_COMM            1 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            4  out of            8  rank in CG_COMM            4 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            5  out of            8  rank in CG_COMM            5 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            3  out of            8  rank in CG_COMM            3 
  size of CG_COMM            8  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
Inside initializeInside initializeInside initializeInside initializeInside initializeInside initializeInside initializeInside initialize thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 MPI: node=             4  iseed=                 -15298714
 MPI: node=             2  iseed=                  -9179228
 MPI: node=             6  iseed=                 -21418200
 MPI: node=             1  iseed=                  -6119485
 MPI: node=             5  iseed=                 -18358457
 MPI: node=             3  iseed=                 -12238971
 MPI: node=             7  iseed=                 -24477943
 MPI: node=             0  iseed=                  -3059742
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 indpdb=           45  pdbref=  T
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 read_dfa_info finished!
 read_dfa_info finished!
 Processor            2            0            0  ivec_start            1 
  ivec_end           76
 Processor            0            0            0  ivec_start            1 
  ivec_end           76
 read_dfa_info finished!
 Processor            4            0            0  ivec_start            1 
  ivec_end           76
 read_dfa_info finished!
 Processor            6            0            0  ivec_start            1 
  ivec_end           76
 read_dfa_info finished!
 read_dfa_info finished!
 Processor            7            0            0  ivec_start            1 
  ivec_end           76
 Processor            3            0            0  ivec_start            1 
  ivec_end           76
 read_dfa_info finished!
 read_dfa_info finished!
 Processor            5            0            0  ivec_start            1 
  ivec_end           76
 Processor            1            0            0  ivec_start            1 
  ivec_end           76
 Processor            0            0            0  ivec_start            1 
  ivec_end           76
 Processor            6            0            0  ivec_start            1 
  ivec_end           76
 Processor            2            0            0  ivec_start            1 
  ivec_end           76
 Processor            4            0            0  ivec_start            1 
  ivec_end           76
[dell15:171017] 7 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:171017] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
 Processor            5            0            0  ivec_start            1 
  ivec_end           76
 Processor            7            0            0  ivec_start            1 
  ivec_end           76
 Processor            3            0            0  ivec_start            1 
  ivec_end           76
 Processor            0  rest  F                            restart1fie  T
 Processor            6  rest  F                            restart1fie  T
 Processor            4  rest  F                            restart1fie  T
 Processor            2  rest  F                            restart1fie  T
 Processor            5  rest  F                            restart1fie  T
 Processor            7  rest  F                            restart1fie  T
 Processor            3  rest  F                            restart1fie  T
 Processor            1            0            0  ivec_start            1 
  ivec_end           76
 Processor            1  rest  F                            restart1fie  T
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 Calling OVERLAP_SC
 SC_move         4598   -139.7076286422192     
 Calling MINIM_DC
 SC_move         4660   -128.7537208896578     
 Calling MINIM_DC
 SC_move         4573   -110.5896799340041     
 Calling MINIM_DC
 SC_move         4676   -139.9682201651053     
 Calling MINIM_DC
 SC_move         4657   -147.3848941084216     
 Calling MINIM_DC
 SC_move         4667    21.52155304958446     
 Calling MINIM_DC
 SC_move         4669    8.635312229196570     
 Calling MINIM_DC
 SC_move         4677   -137.5202523766904     
 Calling MINIM_DC
CG processor   1 is finishing work.
CG processor   3 is finishing work.
CG processor   0 is finishing work.
CG processor   6 is finishing work.
CG processor   4 is finishing work.
CG processor   5 is finishing work.
CG processor   7 is finishing work.
CG processor   2 is finishing work.


ACC   1   240.00000     0.04040   99
ACC   2   260.00000     0.02020   99
ACC   3   280.00000     0.11111   99
ACC   4   300.00000     0.08081   99
ACC   5   320.00000     0.17172   99
ACC   6   340.00000     0.11111   99
ACC   7   360.00000     0.08081   99
average exchange = 0.0880229