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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
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