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  1. GROMACS is written by:
  2. Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
  3. Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch
  4. Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner
  5. Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff
  6. Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
  7. Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff [43/1917]
  8. Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
  9. Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
  10. Peter Tieleman Christian Wennberg Maarten Wolf
  11. and the project leaders:
  12. Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
  13.  
  14. Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  15. Copyright (c) 2001-2014, The GROMACS development team at
  16. Uppsala University, Stockholm University and
  17. the Royal Institute of Technology, Sweden.
  18. check out http://www.gromacs.org for more information.
  19.  
  20. GROMACS is free software; you can redistribute it and/or modify it
  21. under the terms of the GNU Lesser General Public License
  22. as published by the Free Software Foundation; either version 2.1
  23. of the License, or (at your option) any later version.
  24.  
  25. GROMACS: gmx mdrun, VERSION 5.0.2
  26. Executable: /usr/bin/gmx_mpi
  27. Library dir: /usr/share/gromacs/top
  28. Command line:
  29. gmx_mpi mdrun -v -deffnm /home/diego-m/hd42/fluorosceina/box_building/solvent_test/solvent_test
  30.  
  31.  
  32. Back Off! I just backed up /home/diego-m/hd42/fluorosceina/box_building/solvent_test/solvent_test.log to /home/diego-m/hd42/fluorosceina/box_building/solven
  33. t_test/#solvent_test.log.6#
  34.  
  35. Number of hardware threads detected (8) does not match the number reported by OpenMP (1).
  36. Consider setting the launch configuration manually!
  37. Reading file /home/diego-m/hd42/fluorosceina/box_building/solvent_test/solvent_test.tpr, VERSION 5.0.2 (single precision)
  38. Using 8 MPI processes
  39. Using 1 OpenMP thread per MPI process
  40.  
  41. Non-default thread affinity set probably by the OpenMP library,
  42. disabling internal thread affinity
  43.  
  44. Back Off! I just backed up /home/diego-m/hd42/fluorosceina/box_building/solvent_test/solvent_test.trr to /home/diego-m/hd42/fluorosceina/box_building/solven
  45. t_test/#solvent_test.trr.5#
  46.  
  47. Back Off! I just backed up /home/diego-m/hd42/fluorosceina/box_building/solvent_test/solvent_test.edr to /home/diego-m/hd42/fluorosceina/box_building/solve$
  48. t_test/#solvent_test.edr.5#
  49.  
  50. Steepest Descents:
  51. Tolerance (Fmax) = 1.00000e+03
  52. Number of steps = 50000
  53. [slave:26344] *** Process received signal ***nan Fmax= 2.35818e+10, atom= 214
  54. [slave:26345] *** Process received signal ***
  55. [slave:26345] Signal: Segmentation fault (11)
  56. [slave:26345] Signal code: Address not mapped (1)
  57. [slave:26345] Failing at address: 0xfffffffe00d2ab40
  58. [slave:26344] Signal: Segmentation fault (11)
  59. [slave:26344] Signal code: Address not mapped (1)
  60. [slave:26344] Failing at address: 0xfffffffe00dd75b0
  61. [slave:26345] [slave:26344] [ 0] /usr/bin/../lib64/libpthread.so.0(+0x10200)[0x7f931113a200]
  62. [slave:26344] [ 1] [ 0] /usr/bin/../lib64/libgromacs_mpi.so.0(+0xd1794c)[0x7f931268594c]
  63. [slave:26344] [ 2] /usr/bin/../lib64/libgromacs_mpi.so.0(+0xd21895)[0x7f931268f895]
  64. /usr/bin/../lib64/libpthread.so.0(+0x10200)[0x7f25d2d5d200]
  65. [slave:26345] [ 1] /usr/bin/../lib64/libgromacs_mpi.so.0(+0xd1794c)[0x7f25d42a894c]
  66. [slave:26345] [ 2] /usr/bin/../lib64/libgromacs_mpi.so.0(+0xd21895)[0x7f25d42b2895]
  67. [slave:26344] [ 3] /usr/bin/../lib64/../lib64/libgomp.so.1(GOMP_parallel+0x3f)[0x7f930f920b7f]
  68. [slave:26344] [ 4] /usr/bin/../lib64/libgromacs_mpi.so.0(nbnxn_put_on_grid+0xe7d)[0x7f9312691efd]
  69. [slave:26344] [ 5] /usr/bin/../lib64/libgromacs_mpi.so.0(dd_partition_system+0x4549)[0x7f93126d1b39]
  70. [slave:26344] [ 6] [slave:26345] /usr/bin/../lib64/libgromacs_mpi.so.0(do_steep+0x12d1)[0x7f93126eb0a1]
  71. [slave:26344] [ 7] gmx_mpi(mdrunner+0x1348)[0x433e18]
  72. [slave:26344] [ 8] gmx_mpi(_Z9gmx_mdruniPPc+0x18ba)[0x43670a]
  73. [slave:26344] [ 9] [ 3] /usr/bin/../lib64/libgromacs_mpi.so.0(_ZN3gmx24CommandLineModuleManager3runEiPPc+0xa2)[0x7f9311b81592]
  74. [slave:26344] [10] gmx_mpi(main+0x8c)[0x41154c]
  75. [slave:26344] [11] /usr/bin/../lib64/libc.so.6(__libc_start_main+0xf0)[0x7f931057d040]
  76. [slave:26344] [12] gmx_mpi[0x41168e]
  77. [slave:26344] *** End of error message ***
  78. /usr/bin/../lib64/../lib64/libgomp.so.1(GOMP_parallel+0x3f)[0x7f25d1543b7f]
  79. [slave:26345] [ 4] /usr/bin/../lib64/libgromacs_mpi.so.0(nbnxn_put_on_grid+0xe7d)[0x7f25d42b4efd]
  80. [slave:26345] [ 5] /usr/bin/../lib64/libgromacs_mpi.so.0(dd_partition_system+0x4549)[0x7f25d42f4b39]
  81. [slave:26345] [ 6] /usr/bin/../lib64/libgromacs_mpi.so.0(do_steep+0x12d1)[0x7f25d430e0a1]
  82. [slave:26345] [ 7] gmx_mpi(mdrunner+0x1348)[0x433e18]
  83. [slave:26345] [ 8] gmx_mpi(_Z9gmx_mdruniPPc+0x18ba)[0x43670a]
  84. [slave:26345] [ 9] /usr/bin/../lib64/libgromacs_mpi.so.0(_ZN3gmx24CommandLineModuleManager3runEiPPc+0xa2)[0x7f25d37a4592]
  85. [slave:26345] [10] gmx_mpi(main+0x8c)[0x41154c]
  86. [slave:26345] [11] /usr/bin/../lib64/libc.so.6(__libc_start_main+0xf0)[0x7f25d21a0040]
  87. [slave:26345] [12] gmx_mpi[0x41168e]
  88. [slave:26345] *** End of error message ***
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