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naigner

OMP error

Nov 11th, 2011
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  1. ompi /work/sge/default/spool/r22n07/active_jobs/1028633.1/pe_hostfile 8 1 /home/lv70190/aigner
  2. r22n07 8 all.q@r22n07 UNDEFINED
  3. r22n07:0.env PSM_TRACEMASK Mask flags for tracing => 0x1
  4. r22n07:0.env IPATH_DISABLE_MMAP_MALLOC Disable mmap for malloc() => NO
  5. r22n07:0.env PSM_NUM_SEND_BUFFERS Number of send buffers to allocate [1024] => 1024
  6. r22n07:0.env PSM_PKEY Infiniband PKey to use for endpoint => 65535
  7. r22n07:0.env PSM_IB_SERVICE_ID IB Service ID for path resolution => 1152940698815692800
  8. r22n07:0.env PSM_PATH_REC Mechanism to query IB path record (default is no path query) => none
  9. r22n07:0.env PSM_NUM_SEND_DESCRIPTORS Number of send descriptors to allocate [4096] => 4096
  10. r22n07:0.env PSM_SEND_IMMEDIATE_SIZE Immediate data send size not requiring a buffer [128] => 128
  11. r22n07:0.env IPATH_NO_CPUAFFINITY Prevent PSM from setting affinity => NO
  12. r22n07:0.env IPATH_UNIT Device Unit number (-1 autodetects) => -1
  13. r22n07:0.env IPATH_PORT IB Port number (<= 0 autodetects) => 0
  14. r22n07:0.env IPATH_SL IB outging ServiceLevel number (default 0) => 0
  15. r22n07:0.env PSM_DEVICES Ordered list of PSM-level devices => self,shm (default was self,shm,ipath)
  16. r22n07:0.env PSM_MEMORY Memory usage mode (normal or large) => normal
  17. r22n07:0.env *MPI_LOCALRANKID Shared context rankid => 0 (default was -1)
  18. r22n07:0.env PSM_MQ_SENDREQS_MAX Max num of isend requests in flight => 1048576
  19. r22n07:0.env PSM_MQ_RECVREQS_MAX Max num of irecv requests in flight => 1048576
  20. r22n07:0.env PSM_SHM_KCOPY PSM Shared Memory use kcopy (put,get,none) => put
  21. r22n07:0.env PSM_KASSIST_MODE PSM Shared memory kernel assist mode (knem-put, knem-get, kcopy-put, kcopy-get, none) => knem-put
  22. r22n07:0.env PSM_MQ_RNDV_IPATH_THRESH ipath eager-to-rendezvous switchover => 64000
  23. r22n07:0.env PSM_MQ_RNDV_SHM_THRESH shm eager-to-rendezvous switchover => 16000
  24. r22n07:0.env PSM_CONNECT_TIMEOUT End-point connection timeout over-ride. 0 for no time-out. => 0
  25. LAMMPS (9 Nov 2011)
  26. using 1 OpenMP thread(s) per MPI task
  27. reset 4 OpenMP thread(s) per MPI task
  28. Scanning data file ...
  29. 4 = max bonds/atom
  30. 6 = max angles/atom
  31. Reading data file ...
  32. orthogonal box = (0 0 5.41912) to (85.24 85.24 176.365)
  33. 1 by 1 by 2 processor grid
  34. 17428 atoms
  35. 17428 velocities
  36. 4823 bonds
  37. 4141 angles
  38. Finding 1-2 1-3 1-4 neighbors ...
  39. 4 = max # of 1-2 neighbors
  40. 6 = max # of 1-3 neighbors
  41. 11 = max # of 1-4 neighbors
  42. 14 = max # of special neighbors
  43. 4296 atoms in group fluid
  44. 11878 atoms in group bulk
  45. 1254 atoms in group silanol
  46. 10064 atoms in group wall
  47. 3068 atoms in group sphere
  48. 9440 atoms in group bulkWall
  49. 2438 atoms in group bulkSphere
  50. 5550 atoms in group flexible
  51. Finding SHAKE clusters ...
  52. 438 = # of size 2 clusters
  53. 1432 = # of size 3 clusters
  54. 0 = # of size 4 clusters
  55. 0 = # of frozen angles
  56. PPPM initialization ...
  57. G vector = 0.178186
  58. grid = 32 32 135
  59. stencil order = 5
  60. RMS precision = 8.08791e-05
  61. using double precision FFTs
  62. brick FFT buffer size/proc = 157435 115712 38295
  63. Setting up run ...
  64. Memory usage per processor = 47.0534 Mbytes
  65. Step Temp E_pair E_mol TotEng Press
  66. 0 101.57718 -972952.55 14414.28 -953594.95 -652.64217
  67. 100 104.33898 -972976.72 9301.1823 -958597.8 530.20245
  68. 200 89.463994 -973014.61 8340.0465 -960320.74 725.94831
  69. 300 85.08283 -973099.17 7727.4801 -961231.07 563.16956
  70. 400 83.863441 -973364.15 7601.7659 -961681.11 568.82877
  71. ERROR on proc 1: Out of range atoms - cannot compute PPPM (pppm.cpp:1512)
  72. r22n07:1.MPID_Abort: r22n07:1.MPI Abort by user Aborting program !
  73. r22n07:1.MPID_CH_Abort: r22n07:1.Aborting program!
  74. ERROR on proc 0: Out of range atoms - cannot compute PPPM (pppm.cpp:1512)
  75. r22n07:0.MPID_Abort: r22n07:0.MPI Abort by user Aborting program !
  76. r22n07:0.MPID_CH_Abort: r22n07:0.Aborting program!
  77. r22n07:0.env PSM_CLOSE_TIMEOUT End-point close timeout over-ride. => 0
  78.  
  79.  
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