forked from lijiext/lammps
ATC version 2.0, date: Nov20
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12758 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
jatempl
parent
ac5973073f
commit
d845ef5e8f
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@ -1,843 +1,11 @@
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LAMMPS (30 Aug 2013)
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units metal
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atom_style atomic
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variable L equal 16
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variable E equal 8
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# create domain
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lattice fcc 3.615 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region mdRegion block 0 $L -3 3 -3 3
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region mdRegion block 0 16 -3 3 -3 3
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boundary p p p
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create_box 1 mdRegion
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Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
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4 by 1 by 1 MPI processor grid
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# create atoms
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create_atoms 1 region mdRegion
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Created 2304 atoms
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mass 1 63.550
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group internal region mdRegion
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2304 atoms in group internal
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# specify inter-atomic potential
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pair_style eam
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pair_coeff * * ../../../../potentials/Cu_u3.eam
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# specify neighbor/re-neighboring parameters
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neighbor 0.3 bin
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#neigh_modify every 10 delay 0 check no
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neigh_modify delay 10000 check no
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min_modify line quadratic
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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Memory usage per processor = 2.95316 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -8156.16 0 -8156.16 -0.027860375
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1 0 -8156.16 0 -8156.16 -0.027860375
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Loop time of 0.00680125 on 4 procs for 1 steps with 2304 atoms
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No protocol specified
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--------------------------------------------------------------------------
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mpirun was unable to launch the specified application as it could not access
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or execute an executable:
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.16000524 -8156.16000524 -8156.16000524
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Force two-norm initial, final = 8.48911e-13 8.39584e-13
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Force max component initial, final = 3.2252e-14 3.01703e-14
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Final line search alpha, max atom move = 1 3.01703e-14
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Iterations, force evaluations = 1 2
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Executable: ../../../lmp_openmpi
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Node: mithrandir
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Pair time (%) = 0.00625521 (91.9715)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000327826 (4.82008)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000218213 (3.20842)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15600 max 15504 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 62208
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Ave neighs/atom = 27
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Neighbor list builds = 0
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Dangerous builds = 0
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc field
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ATC: constructing shape function field estimate
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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fix_modify AtC mesh create $E 1 1 mdRegion f p p
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fix_modify AtC mesh create 8 1 1 mdRegion f p p
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ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
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fix_modify AtC fields none
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fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
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fix_modify AtC gradients add displacement
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fix_modify AtC set reference_potential_energy
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#fix_modify AtC hardy_reset 1
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# output
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thermo 10
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thermo_style custom step pe ke press lx ly lz
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fix_modify AtC output consistencyFE 1 text tensor_components
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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# displace atoms
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# NOTE we need to figure out how to output post minimize w/o a "run"
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# or try to interface with "dump"
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# this is fine, no integrator is being used
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timestep 0.0
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# initial before minimization?
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run 1
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Setting up run ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 23.4019 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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1 -8156.16 0 -0.027860375 57.84 21.69 21.69
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2 -8156.16 0 -0.027860375 57.84 21.69 21.69
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Loop time of 0.0255541 on 4 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00240105 (9.39598)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000230432 (0.901741)
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Outpt time (%) = 0.000131726 (0.515481)
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Other time (%) = 0.0227908 (89.1868)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15678 max 15411 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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FullNghs: 31104 ave 31104 max 31104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment
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variable n equal 10
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variable i loop $n
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variable i loop 10
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# NOTE this does not generate KE
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label loop_i
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change_box all x scale 1.001 remap
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Changing box ...
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orthogonal box = (-0.02892 -10.845 -10.845) to (57.8689 10.845 10.845)
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 24.3939 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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Loop time of 0.00759006 on 4 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.14582163 -8156.14582163 -8156.14582163
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Force two-norm initial, final = 1.20171e-12 7.98441e-13
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Force max component initial, final = 5.47843e-14 2.98234e-14
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Final line search alpha, max atom move = 1 2.98234e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.00667787 (87.9818)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000374675 (4.93639)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000537515 (7.08183)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15597 max 15508 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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FullNghs: 31104 ave 31104 max 31104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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run 1
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Setting up run ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 23.4019 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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Loop time of 0.0305048 on 4 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00235128 (7.70792)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000155747 (0.510566)
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Outpt time (%) = 0.000559568 (1.83436)
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Other time (%) = 0.0274382 (89.9471)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15623 max 15488 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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FullNghs: 31104 ave 31104 max 31104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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next i
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jump in.consistency loop_i
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change_box all x scale 1.001 remap
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Changing box ...
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orthogonal box = (-0.0578689 -10.845 -10.845) to (57.8979 10.845 10.845)
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 24.3939 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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Loop time of 0.00743103 on 4 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.10329875 -8156.10329875 -8156.10329875
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Force two-norm initial, final = 1.39476e-12 8.93933e-13
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Force max component initial, final = 1.06757e-13 5.59136e-14
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Final line search alpha, max atom move = 1 5.59136e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.00667727 (89.8566)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000433147 (5.8289)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000320613 (4.31452)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15563 max 15540 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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FullNghs: 31104 ave 31104 max 31104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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run 1
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Setting up run ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 23.4019 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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Loop time of 0.0286701 on 4 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00227046 (7.91927)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000166774 (0.5817)
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Outpt time (%) = 0.000535548 (1.86797)
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Other time (%) = 0.0256973 (89.6311)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15650 max 15466 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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FullNghs: 31104 ave 31104 max 31104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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next i
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jump in.consistency loop_i
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change_box all x scale 1.001 remap
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Changing box ...
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orthogonal box = (-0.0868468 -10.845 -10.845) to (57.9268 10.845 10.845)
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 24.3939 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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Loop time of 0.00750422 on 4 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.03247785 -8156.03247785 -8156.03247785
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Force two-norm initial, final = 2.13199e-12 8.14844e-13
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Force max component initial, final = 1.57712e-13 5.37209e-14
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Final line search alpha, max atom move = 1 5.37209e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.00677872 (90.332)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00043571 (5.8062)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000289798 (3.8618)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15567 max 15532 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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FullNghs: 31104 ave 31104 max 31104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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run 1
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Setting up run ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 23.4019 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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Loop time of 0.0287238 on 4 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00232071 (8.07938)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000146508 (0.510058)
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Outpt time (%) = 0.000488341 (1.70012)
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Other time (%) = 0.0257683 (89.7104)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15659 max 15491 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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FullNghs: 31104 ave 31104 max 31104 min
|
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Histogram: 4 0 0 0 0 0 0 0 0 0
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|
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
|
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Dangerous builds = 0
|
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next i
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jump in.consistency loop_i
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change_box all x scale 1.001 remap
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Changing box ...
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orthogonal box = (-0.115854 -10.845 -10.845) to (57.9559 10.845 10.845)
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
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Setting up minimization ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 24.3939 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
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9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
|
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Loop time of 0.00728536 on 4 procs for 1 steps with 2304 atoms
|
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|
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Minimization stats:
|
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Stopping criterion = energy tolerance
|
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Energy initial, next-to-last, final =
|
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-8155.93340042 -8155.93340042 -8155.93340042
|
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Force two-norm initial, final = 1.09341e-12 6.35419e-13
|
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Force max component initial, final = 5.68295e-14 3.66235e-14
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Final line search alpha, max atom move = 1 3.66235e-14
|
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Iterations, force evaluations = 1 2
|
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|
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Pair time (%) = 0.00666147 (91.4365)
|
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000346005 (4.74932)
|
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Outpt time (%) = 0 (0)
|
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Other time (%) = 0.000277877 (3.81418)
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Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
|
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15569 max 15539 min
|
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Histogram: 1 0 0 1 1 0 0 0 0 1
|
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FullNghs: 31104 ave 31104 max 31104 min
|
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Histogram: 4 0 0 0 0 0 0 0 0 0
|
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|
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
|
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Dangerous builds = 0
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velocity all set 0 0 0
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run 1
|
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Setting up run ...
|
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ATC: computing bond matrix ...........done
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Memory usage per processor = 23.4019 Mbytes
|
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Step PotEng KinEng Press Lx Ly Lz
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||||
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
|
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10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
|
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Loop time of 0.0293248 on 4 procs for 1 steps with 2304 atoms
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|
||||
Pair time (%) = 0.00235546 (8.03231)
|
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Neigh time (%) = 0 (0)
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||||
Comm time (%) = 0.000166237 (0.566884)
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Outpt time (%) = 0.000518978 (1.76976)
|
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Other time (%) = 0.0262841 (89.631)
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|
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Nlocal: 576 ave 576 max 576 min
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||||
Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1692 ave 1692 max 1692 min
|
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 15552 ave 15643 max 15487 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-0.144889 -10.845 -10.845) to (57.9849 10.845 10.845)
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Setting up minimization ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 24.3939 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
||||
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
||||
Loop time of 0.00727099 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8155.80610648 -8155.80610648 -8155.80610648
|
||||
Force two-norm initial, final = 1.05408e-12 6.84939e-13
|
||||
Force max component initial, final = 5.43732e-14 3.31436e-14
|
||||
Final line search alpha, max atom move = 1 3.31436e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.00667995 (91.8713)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00033623 (4.62426)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00025481 (3.50447)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15561 max 15539 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 23.4019 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
||||
12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
||||
Loop time of 0.0302055 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00233757 (7.73891)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000163257 (0.540488)
|
||||
Outpt time (%) = 0.000486493 (1.61061)
|
||||
Other time (%) = 0.0272182 (90.11)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15606 max 15482 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-0.173954 -10.845 -10.845) to (58.014 10.845 10.845)
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Setting up minimization ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 24.3939 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
||||
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
||||
Loop time of 0.00774026 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8155.65063641 -8155.65063641 -8155.65063641
|
||||
Force two-norm initial, final = 1.14329e-12 6.31554e-13
|
||||
Force max component initial, final = 7.85249e-14 4.52208e-14
|
||||
Final line search alpha, max atom move = 1 4.52208e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.00686681 (88.7155)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000567853 (7.33636)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000305593 (3.9481)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15560 max 15537 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 23.4019 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
||||
14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
||||
Loop time of 0.0298388 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00234622 (7.86298)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000140786 (0.471822)
|
||||
Outpt time (%) = 0.000484467 (1.62361)
|
||||
Other time (%) = 0.0268673 (90.0416)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15642 max 15467 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-0.203048 -10.845 -10.845) to (58.043 10.845 10.845)
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Setting up minimization ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 24.3939 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
14 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
||||
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
||||
Loop time of 0.00734794 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8155.46703122 -8155.46703122 -8155.46703122
|
||||
Force two-norm initial, final = 1.009e-12 7.09731e-13
|
||||
Force max component initial, final = 5.45874e-14 4.54584e-14
|
||||
Final line search alpha, max atom move = 1 4.54584e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.00674921 (91.8517)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00032419 (4.41198)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000274539 (3.73627)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15572 max 15532 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 23.4019 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
||||
16 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
||||
Loop time of 0.0295253 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00237668 (8.04961)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00020659 (0.699703)
|
||||
Outpt time (%) = 0.00047797 (1.61885)
|
||||
Other time (%) = 0.0264641 (89.6318)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15669 max 15428 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-0.232171 -10.845 -10.845) to (58.0722 10.845 10.845)
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Setting up minimization ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 24.3939 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
16 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
||||
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
||||
Loop time of 0.00736821 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8155.25533188 -8155.25533188 -8155.25533188
|
||||
Force two-norm initial, final = 1.43358e-12 7.91452e-13
|
||||
Force max component initial, final = 8.69461e-14 3.39728e-14
|
||||
Final line search alpha, max atom move = 1 3.39728e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.00677371 (91.9316)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000338376 (4.59237)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000256121 (3.47603)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15577 max 15529 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 23.4019 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
||||
18 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
||||
Loop time of 0.0307941 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00236946 (7.69453)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000199497 (0.64784)
|
||||
Outpt time (%) = 0.000513554 (1.6677)
|
||||
Other time (%) = 0.0277116 (89.9899)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15638 max 15446 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-0.261324 -10.845 -10.845) to (58.1013 10.845 10.845)
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Setting up minimization ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 24.3939 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
18 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
||||
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
||||
Loop time of 0.00725049 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8155.01558008 -8155.01558008 -8155.01558008
|
||||
Force two-norm initial, final = 1.28582e-12 5.73333e-13
|
||||
Force max component initial, final = 7.8125e-14 4.13116e-14
|
||||
Final line search alpha, max atom move = 1 4.13116e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.00671351 (92.5939)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000296533 (4.08984)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000240445 (3.31626)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15592 max 15514 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 23.4019 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
||||
20 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
||||
Loop time of 0.0297967 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00233924 (7.85069)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00017792 (0.597113)
|
||||
Outpt time (%) = 0.000502944 (1.68792)
|
||||
Other time (%) = 0.0267766 (89.8643)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15677 max 15419 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-0.290505 -10.845 -10.845) to (58.1305 10.845 10.845)
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Setting up minimization ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 24.3939 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
20 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
||||
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
||||
Loop time of 0.00733876 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8154.74781829 -8154.74781829 -8154.74781829
|
||||
Force two-norm initial, final = 1.23916e-12 7.54091e-13
|
||||
Force max component initial, final = 6.14256e-14 4.77318e-14
|
||||
Final line search alpha, max atom move = 1 4.77318e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.00675911 (92.1015)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000314295 (4.28267)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00026536 (3.61587)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15601 max 15502 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 23.4019 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
||||
22 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
||||
Loop time of 0.0291134 on 4 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00235003 (8.07199)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000175238 (0.601914)
|
||||
Outpt time (%) = 0.000495434 (1.70174)
|
||||
Other time (%) = 0.0260927 (89.6244)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1692 ave 1692 max 1692 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15552 ave 15703 max 15408 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
FullNghs: 31104 ave 31104 max 31104 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 124416
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,71 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
ATC: constructing kernel field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
|
||||
Setting up run ...
|
||||
ATC: Warning: Using native lammps partitioning
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 34.3603 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.00502104 on 4 procs for 1 steps with 4896 atoms
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
Pair time (%) = 0.00451404 (89.9025)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000368595 (7.34102)
|
||||
Outpt time (%) = 7.65324e-05 (1.52423)
|
||||
Other time (%) = 6.18696e-05 (1.23221)
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Displacing atoms ...
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
Setting up run ...
|
||||
ATC: Warning: Using native lammps partitioning
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 34.3603 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
ATC: Warning: Using native lammps partitioning
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.0564872 on 4 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.00467855 (8.28249)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000373602 (0.661392)
|
||||
Outpt time (%) = 0.000627637 (1.11111)
|
||||
Other time (%) = 0.0508074 (89.945)
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
|
|
@ -1,111 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
log eam_unistrain_mesh
|
||||
units metal
|
||||
atom_style atomic
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
Created 4896 atoms
|
||||
mass 1 63.550
|
||||
atom_modify sort 0 1
|
||||
# specify interal atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
4608 atoms in group internal
|
||||
# specify inter-atomic potential
|
||||
pair_style eam
|
||||
pair_coeff * * ../../../../potentials/Cu_u3.eam
|
||||
# specify neighbor/re-neighboring parameters
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc field
|
||||
ATC: constructing shape function field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC fields none
|
||||
fix_modify AtC fields add mass_density displacement stress internal_energy
|
||||
fix_modify AtC gradients add displacement
|
||||
fix_modify AtC fields add rotation stretch
|
||||
# fix_modify AtC on_the_fly kernel on
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 9 1 1 feRegion f p p
|
||||
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
|
||||
#fix_modify AtC mesh data_decomposition
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 22.0758 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.00502497 on 4 procs for 1 steps with 4896 atoms
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
Pair time (%) = 0.00446779 (88.9117)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000370204 (7.3673)
|
||||
Outpt time (%) = 0.000114799 (2.28456)
|
||||
Other time (%) = 7.21812e-05 (1.43645)
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
Displacing atoms ...
|
||||
fix_modify AtC output eam_unistrain_meshFE 1 text tensor_components
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 22.0758 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.0613153 on 4 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.00466156 (7.60261)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000404179 (0.659181)
|
||||
Outpt time (%) = 0.00141346 (2.30524)
|
||||
Other time (%) = 0.0548361 (89.433)
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
|
|
@ -1,68 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
ATC: constructing kernel field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 34.3603 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.004924 on 4 procs for 1 steps with 4896 atoms
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
Pair time (%) = 0.00442356 (89.8367)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00033915 (6.8877)
|
||||
Outpt time (%) = 8.29101e-05 (1.6838)
|
||||
Other time (%) = 7.83801e-05 (1.5918)
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Displacing atoms ...
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 34.3603 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.0577895 on 4 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.00456053 (7.89162)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00036943 (0.639268)
|
||||
Outpt time (%) = 0.000626504 (1.08411)
|
||||
Other time (%) = 0.052233 (90.385)
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
|
|
@ -1,68 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
ATC: constructing kernel field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 12.3855 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.00503403 on 4 procs for 1 steps with 4896 atoms
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
Pair time (%) = 0.00445276 (88.4533)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000399053 (7.92711)
|
||||
Outpt time (%) = 8.45194e-05 (1.67896)
|
||||
Other time (%) = 9.7692e-05 (1.94063)
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Displacing atoms ...
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 12.3855 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.0662282 on 4 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.00455725 (6.88113)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000357509 (0.539813)
|
||||
Outpt time (%) = 0.000589728 (0.890449)
|
||||
Other time (%) = 0.0607237 (91.6886)
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
|
|
@ -1,110 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
units metal
|
||||
atom_style atomic
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
Created 4896 atoms
|
||||
mass 1 63.550
|
||||
# specify interal atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
4608 atoms in group internal
|
||||
# specify inter-atomic potential
|
||||
pair_style eam
|
||||
pair_coeff * * ../../../../potentials/Cu_u3.eam
|
||||
# specify neighbor/re-neighboring parameters
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
ATC: constructing kernel field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
fix_modify AtC kernel step 9.0375
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC fields none
|
||||
fix_modify AtC fields add mass_density displacement stress internal_energy
|
||||
fix_modify AtC gradients add displacement
|
||||
# fix_modify AtC on_the_fly kernel on
|
||||
# fix_modify AtC on_the_fly bond on
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 9 1 1 feRegion f p p
|
||||
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
|
||||
# equilibrate MD field
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 34.3603 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.00491542 on 4 procs for 1 steps with 4896 atoms
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
Pair time (%) = 0.00442022 (89.9257)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000348747 (7.09496)
|
||||
Outpt time (%) = 6.56247e-05 (1.33508)
|
||||
Other time (%) = 8.08239e-05 (1.64429)
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
Displacing atoms ...
|
||||
fix_modify AtC output eam_unistrain_stepFE 1 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ..........done
|
||||
Memory usage per processor = 34.3603 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.0609433 on 4 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.00458765 (7.52773)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000336945 (0.552883)
|
||||
Outpt time (%) = 0.000727952 (1.19447)
|
||||
Other time (%) = 0.0552908 (90.7249)
|
||||
|
||||
Nlocal: 1224 ave 1296 max 1152 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2259 ave 2592 max 1926 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 32508 ave 34992 max 29952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 65016 ave 69984 max 60048 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
|
|
@ -1,114 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
units metal
|
||||
atom_style atomic
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region simRegion block -3 3 -3 3 -3 3
|
||||
region feRegion block -3 3 -3 3 -3 3
|
||||
region mdRegion block -3 3 -3 3 -3 3
|
||||
region mdInternal block -3 3 -3 3 -3 3
|
||||
boundary p p p
|
||||
create_box 1 simRegion
|
||||
Created orthogonal box = (-10.845 -10.845 -10.845) to (10.845 10.845 10.845)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
# create atoms
|
||||
create_atoms 1 region mdRegion
|
||||
Created 864 atoms
|
||||
mass 1 63.550
|
||||
# specify interal atoms
|
||||
group internal region mdInternal
|
||||
864 atoms in group internal
|
||||
# specify inter-atomic potential
|
||||
pair_style eam
|
||||
pair_coeff * * ../../../../potentials/Cu_u3.eam
|
||||
# specify neighbor/re-neighboring parameters
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
# time integrator
|
||||
# fix NVE all nve
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc field
|
||||
ATC: constructing shape function field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
fix_modify AtC fields none
|
||||
fix_modify AtC fields add mass_density
|
||||
fix_modify AtC fields add internal_energy
|
||||
fix_modify AtC fields add stress
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 2 2 2 feRegion p p p
|
||||
ATC: created uniform mesh with 27 nodes, 8 unique nodes, and 8 elements
|
||||
log eam_volume_stretch.log
|
||||
# equilibrate MD field
|
||||
timestep 0.0 # 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 20.2625 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -3058.56 0 -0.027860375 21.69 21.69 21.69
|
||||
1 -3058.56 0 -0.027860375 21.69 21.69 21.69
|
||||
Loop time of 0.00117427 on 4 procs for 1 steps with 864 atoms
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
Pair time (%) = 0.000917137 (78.1026)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000172377 (14.6795)
|
||||
Outpt time (%) = 3.82662e-05 (3.25872)
|
||||
Other time (%) = 4.64916e-05 (3.95919)
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
Nlocal: 216 ave 216 max 216 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1080 ave 1080 max 1080 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5832 ave 5832 max 5832 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 11664 ave 11664 max 11664 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 46656
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
# stretch system
|
||||
change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-10.8558 -10.845 -10.845) to (10.8558 10.845 10.845)
|
||||
orthogonal box = (-10.8558 -10.8558 -10.845) to (10.8558 10.8558 10.845)
|
||||
orthogonal box = (-10.8558 -10.8558 -10.8558) to (10.8558 10.8558 10.8558)
|
||||
fix_modify AtC output eam_volume_stretchFE 1 text tensor_components
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 20.2625 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169
|
||||
2 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169
|
||||
Loop time of 0.018849 on 4 procs for 1 steps with 864 atoms
|
||||
|
||||
Pair time (%) = 0.000905097 (4.80184)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000151515 (0.803838)
|
||||
Outpt time (%) = 0.000442207 (2.34605)
|
||||
Other time (%) = 0.0173501 (92.0483)
|
||||
|
||||
Nlocal: 216 ave 216 max 216 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1080 ave 1080 max 1080 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5832 ave 5832 max 5832 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 11664 ave 11664 max 11664 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 46656
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,92 +1,11 @@
|
|||
LAMMPS (30 Aug 2013)
|
||||
dimension 3
|
||||
boundary p p p
|
||||
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
|
||||
Lattice spacing in x,y,z = 5.376 5.376 5.376
|
||||
region box block 0 5 0 5 0 5
|
||||
read_data nvt.init
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (26.88 26.88 26.88)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
500 atoms
|
||||
500 velocities
|
||||
pair_style lj/cut 13.0
|
||||
pair_coeff 1 1 0.2381 3.405
|
||||
group internal region box
|
||||
500 atoms in group internal
|
||||
No protocol specified
|
||||
--------------------------------------------------------------------------
|
||||
mpirun was unable to launch the specified application as it could not access
|
||||
or execute an executable:
|
||||
|
||||
fix ATC internal atc field
|
||||
ATC: constructing shape function field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
fix_modify ATC mesh create 1 1 1 box p p p
|
||||
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
|
||||
fix_modify ATC atom_element_map eulerian 100
|
||||
fix_modify ATC fields none
|
||||
fix_modify ATC fields add mass_density energy stress temperature kinetic_temperature
|
||||
fix_modify ATC fields add velocity thermal_energy kinetic_energy
|
||||
fix_modify ATC output nvtFE 100 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
Executable: ../../../lmp_openmpi
|
||||
Node: mithrandir
|
||||
|
||||
fix PP internal atc field
|
||||
ATC: constructing shape function field estimate
|
||||
ATC: version 2.0
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
fix_modify PP filter type step # defaults to running
|
||||
fix_modify PP filter on
|
||||
fix_modify PP mesh create 1 1 1 box p p p
|
||||
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
|
||||
fix_modify PP atom_element_map eulerian 100
|
||||
fix_modify PP fields add mass_density energy stress temperature kinetic_temperature
|
||||
fix_modify PP fields add velocity thermal_energy kinetic_energy
|
||||
fix_modify PP output nvtPP 100 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
thermo 100
|
||||
compute_modify thermo_temp extra 0
|
||||
thermo_style custom step temp etotal ke pe press vol
|
||||
timestep 4.0
|
||||
reset_timestep 0
|
||||
# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc
|
||||
fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
|
||||
log nvt.log
|
||||
run 1000
|
||||
Setting up run ...
|
||||
ATC: computing bond matrix ...........done
|
||||
ATC: computing bond matrix ...........done
|
||||
Memory usage per processor = 40.9608 Mbytes
|
||||
Step Temp TotEng KinEng PotEng Press Volume
|
||||
0 31.104176 -898.55796 46.35782 -944.91578 -584.20571 19421.725
|
||||
100 29.954062 -903.43223 44.643685 -948.07591 -646.45662 19421.725
|
||||
200 29.952147 -900.39726 44.640831 -945.03809 -583.44492 19421.725
|
||||
300 29.91148 -902.38105 44.58022 -946.96127 -626.6874 19421.725
|
||||
400 29.936718 -900.07678 44.617835 -944.69461 -580.74144 19421.725
|
||||
500 29.952289 -899.58418 44.641042 -944.22522 -570.0108 19421.725
|
||||
600 29.980195 -901.64307 44.682633 -946.3257 -614.13849 19421.725
|
||||
700 29.88447 -901.31686 44.539965 -945.85683 -604.74508 19421.725
|
||||
800 29.876839 -900.32866 44.528592 -944.85725 -587.67852 19421.725
|
||||
900 29.966977 -899.86769 44.662933 -944.53062 -581.80498 19421.725
|
||||
1000 29.907621 -901.57887 44.574469 -946.15334 -613.00908 19421.725
|
||||
Loop time of 1.44902 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Pair time (%) = 0.747129 (51.5609)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.295985 (20.4265)
|
||||
Outpt time (%) = 0.00255066 (0.176027)
|
||||
Other time (%) = 0.403357 (27.8365)
|
||||
|
||||
Nlocal: 125 ave 129 max 121 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 2563 ave 2567 max 2559 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 22787.2 ave 23476 max 22083 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
FullNghs: 45574.5 ave 47047 max 44066 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
|
||||
Total # of neighbors = 182298
|
||||
Ave neighs/atom = 364.596
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
while attempting to start process rank 0.
|
||||
--------------------------------------------------------------------------
|
||||
4 total processes failed to start
|
||||
|
|
|
|||
Loading…
Reference in New Issue