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ompi /work/sge/default/spool/r14n08/active_jobs/1045968.1/pe_hostfile 8 1 /home/lv70190/aigner
r14n08 8 all.q@r14n08 UNDEFINED
r14n08:0.env  PSM_TRACEMASK             Mask flags for tracing                   =>			0x1
r14n08:0.env  IPATH_DISABLE_MMAP_MALLOC Disable mmap for malloc()                => NO
r14n08:0.env  PSM_NUM_SEND_BUFFERS      Number of send buffers to allocate [1024] => 1024
r14n08:0.env  PSM_PKEY                  Infiniband PKey to use for endpoint      => 65535
r14n08:0.env  PSM_IB_SERVICE_ID         IB Service ID for path resolution        => 1152940698815692800
r14n08:0.env  PSM_PATH_REC              Mechanism to query IB path record (default is no path query) => none
r14n08:0.env  PSM_NUM_SEND_DESCRIPTORS  Number of send descriptors to allocate [4096] => 4096
r14n08:0.env  PSM_SEND_IMMEDIATE_SIZE   Immediate data send size not requiring a buffer [128] => 128
r14n08:0.env  IPATH_NO_CPUAFFINITY      Prevent PSM from setting affinity        => NO
r14n08:0.env  IPATH_UNIT                Device Unit number (-1 autodetects)      => -1
r14n08:0.env  IPATH_PORT                IB Port number (<= 0 autodetects)        => 0
r14n08:0.env  IPATH_SL                  IB outging ServiceLevel number (default 0) => 0
r14n08:0.env  PSM_DEVICES               Ordered list of PSM-level devices        => self,shm (default was self,shm,ipath)
r14n08:0.env  PSM_MEMORY                Memory usage mode (normal or large)      => normal
r14n08:0.env *MPI_LOCALRANKID           Shared context rankid                    => 0 (default was -1)
r14n08:0.env  PSM_MQ_SENDREQS_MAX       Max num of isend requests in flight      => 1048576
r14n08:0.env  PSM_MQ_RECVREQS_MAX       Max num of irecv requests in flight      => 1048576
r14n08:0.env  PSM_SHM_KCOPY             PSM Shared Memory use kcopy (put,get,none) => put
r14n08:0.env  PSM_KASSIST_MODE          PSM Shared memory kernel assist mode (knem-put, knem-get, kcopy-put, kcopy-get, none) => knem-put
r14n08:0.env  PSM_MQ_RNDV_IPATH_THRESH  ipath eager-to-rendezvous switchover     => 64000
r14n08:0.env  PSM_MQ_RNDV_SHM_THRESH    shm eager-to-rendezvous switchover       => 16000
r14n08:0.env  PSM_CONNECT_TIMEOUT       End-point connection timeout over-ride. 0 for no time-out. => 0
LAMMPS (9 Nov 2011)
  using 1 OpenMP thread(s) per MPI task
  reset 4 OpenMP thread(s) per MPI task
Scanning data file ...
  4 = max bonds/atom
  6 = max angles/atom
Reading data file ...
  orthogonal box = (0 0 5.41912) to (85.24 85.24 176.365)
  1 by 1 by 2 MPI processor grid
  17428 atoms
  17428 velocities
  4823 bonds
  4141 angles
Finding 1-2 1-3 1-4 neighbors ...
  4 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  11 = max # of 1-4 neighbors
  14 = max # of special neighbors
4296 atoms in group fluid
11878 atoms in group bulk
1254 atoms in group silanol
10064 atoms in group wall
3068 atoms in group sphere
9440 atoms in group bulkWall
2438 atoms in group bulkSphere
5550 atoms in group flexible
Finding SHAKE clusters ...
  438 = # of size 2 clusters
  1432 = # of size 3 clusters
  0 = # of size 4 clusters
  0 = # of frozen angles
PPPM initialization ...
  G vector = 0.178186
  grid = 32 32 135
  stencil order = 5
  RMS precision = 8.08791e-05
  using double precision FFTs
  brick FFT buffer size/proc = 157435 115712 38295
Setting up run ...
  PPPM/cg optimization cutoff: 1e-05
  Total charged atoms: 100.0%
  Min/max charged atoms/proc: 0.0% 100.0%
Memory usage per processor = 35.3437 Mbytes
Step Temp E_pair E_mol TotEng Press
       0    101.57718   -972952.55    3739.2819   -964269.95   -868.88677
     100    91.995051   -972818.34    1814.6245   -966526.71   -312.00671
     200    88.009972   -972994.95    1628.8591   -967083.02   -187.85774
     300    87.708962   -973354.13    1444.8225   -967640.89   -365.92631
     400    87.642264   -974099.61     1349.069   -968485.37   -356.46411
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
WARNING: Shake determinant < 0.0 (fix_shake.cpp:1350)
ERROR on proc 0: Out of range atoms - cannot compute PPPM (pppm_cg.cpp:241)
r14n08:0.MPID_Abort: r14n08:0.MPI Abort by user Aborting program !
r14n08:0.MPID_CH_Abort: r14n08:0.Aborting program!
r14n08:0.env  PSM_CLOSE_TIMEOUT         End-point close timeout over-ride.       => 0