LAMMPS (30 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 variable c equal 6 variable L equal $c*${lattice_constant} variable L equal 6*${lattice_constant} variable L equal 6*5.2562274870000003091 #variable d equal 0.01 variable d equal 0.005 variable s equal 1.005 variable V0 equal ($c*${lattice_constant})^3 variable V0 equal (6*${lattice_constant})^3 variable V0 equal (6*5.2562274870000003091)^3 # create system lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 lattice fcc 5.2562274870000003091 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 region box block 0 $c 0 $c 0 $c region box block 0 6 0 $c 0 $c region box block 0 6 0 6 0 $c region box block 0 6 0 6 0 6 boundary p p p create_box 1 box Created orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 864 atoms mass 1 39.95 group all region box 864 atoms in group all pair_style lj/cut 13.5 pair_coeff 1 1 0.238 3.405 # ID group atc PhysicsType ParameterFile fix AtC all atc field Ar_CauchyBorn.mat ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify AtC mesh create $c $c $c box p p p fix_modify AtC mesh create 6 $c $c box p p p fix_modify AtC mesh create 6 6 $c box p p p fix_modify AtC mesh create 6 6 6 box p p p ATC: created uniform mesh with 343 nodes, 216 unique nodes, and 216 elements fix_modify AtC fields none fix_modify AtC fields add displacement fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress fix_modify AtC gradients add displacement fix_modify AtC set reference_potential_energy 0. fix_modify AtC output cb_volumetricFE 1 full_text tensor_components ATC: Warning : text output can create _LARGE_ files ATC: output custom names: log cb_volumetric.log thermo 100 variable gamma equal 0.0 variable step equal 0 thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe timestep 0.0 min_modify line quadratic timestep 0.0 variable i loop 4 label loop_i print ">>> step $i" >>> step 1 minimize 1.e-20 1.e-20 1000 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 ATC: computing bond matrix ...........done Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 0 0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13 0 -1743.9897 1 0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13 0 -1743.9897 Loop time of 0.0100521 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1743.9896675 -1743.9896675 -1743.9896675 Force two-norm initial, final = 4.7305e-13 3.32302e-13 Force max component initial, final = 1.93665e-14 1.80689e-14 Final line search alpha, max atom move = 1 1.80689e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00801903 (79.7743) Neigh time (%) = 0 (0) Comm time (%) = 0.00164658 (16.3804) Outpt time (%) = 0 (0) Other time (%) = 0.000386536 (3.84531) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92448 ave 92448 max 92448 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369792 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 1 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 2 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 Loop time of 0.520708 on 4 procs for 1 steps with 864 atoms Pair time (%) = 0.00271469 (0.521346) Neigh time (%) = 0 (0) Comm time (%) = 0.000540257 (0.103754) Outpt time (%) = 0.00621074 (1.19275) Other time (%) = 0.511243 (98.1822) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46289 max 46159 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 92448 ave 92448 max 92448 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369792 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 variable step equal ${step}+1 variable step equal 0+1 change_box all x scale $s y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap Changing box ... orthogonal box = (-0.0788434 0 0) to (31.6162 31.5374 31.5374) orthogonal box = (-0.0788434 -0.0788434 0) to (31.6162 31.6162 31.5374) orthogonal box = (-0.0788434 -0.0788434 -0.0788434) to (31.6162 31.6162 31.6162) variable gamma equal lx/$L-1.0 variable gamma equal lx/31.537364922000001854-1.0 next i jump in.cb_volumetric loop_i print ">>> step $i" >>> step 2 minimize 1.e-20 1.e-20 1000 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 2 1 -429.84615 -429.84615 -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13 0.005 -1742.4738 4 1 -429.84615 -429.84615 -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 Loop time of 0.0167022 on 4 procs for 2 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1742.47382006 -1742.47382006 -1742.47382006 Force two-norm initial, final = 5.8003e-13 4.02116e-13 Force max component initial, final = 2.59532e-14 1.42178e-14 Final line search alpha, max atom move = 1 1.42178e-14 Iterations, force evaluations = 2 4 Pair time (%) = 0.0132995 (79.6271) Neigh time (%) = 0 (0) Comm time (%) = 0.00293624 (17.58) Outpt time (%) = 0 (0) Other time (%) = 0.000466466 (2.79285) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46281 max 46167 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 92448 ave 92448 max 92448 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369792 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 4 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 5 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 Loop time of 0.573199 on 4 procs for 1 steps with 864 atoms Pair time (%) = 0.00276071 (0.481632) Neigh time (%) = 0 (0) Comm time (%) = 0.00054127 (0.0944296) Outpt time (%) = 0.010821 (1.88783) Other time (%) = 0.559076 (97.5361) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46339 max 46109 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 92448 ave 92448 max 92448 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369792 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 variable step equal ${step}+1 variable step equal 1+1 change_box all x scale $s y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap Changing box ... orthogonal box = (-0.158081 -0.0788434 -0.0788434) to (31.6954 31.6162 31.6162) orthogonal box = (-0.158081 -0.158081 -0.0788434) to (31.6954 31.6954 31.6162) orthogonal box = (-0.158081 -0.158081 -0.158081) to (31.6954 31.6954 31.6954) variable gamma equal lx/$L-1.0 variable gamma equal lx/31.537364922000001854-1.0 next i jump in.cb_volumetric loop_i print ">>> step $i" >>> step 3 minimize 1.e-20 1.e-20 1000 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 5 2 -778.0092 -778.0092 -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13 0.010025 -1730.6001 6 2 -778.0092 -778.0092 -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 Loop time of 0.00808871 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1730.60014837 -1730.60014837 -1730.60014837 Force two-norm initial, final = 8.6018e-13 3.15291e-13 Force max component initial, final = 4.77673e-14 1.4759e-14 Final line search alpha, max atom move = 1 1.4759e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00653529 (80.7952) Neigh time (%) = 0 (0) Comm time (%) = 0.00122219 (15.1099) Outpt time (%) = 0 (0) Other time (%) = 0.000331223 (4.09488) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46339 max 46109 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 92448 ave 92448 max 92448 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369792 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 6 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 7 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 Loop time of 0.585298 on 4 procs for 1 steps with 864 atoms Pair time (%) = 0.00227147 (0.388089) Neigh time (%) = 0 (0) Comm time (%) = 0.000468075 (0.0799722) Outpt time (%) = 0.013064 (2.23203) Other time (%) = 0.569494 (97.2999) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46348 max 46100 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 92448 ave 92448 max 92448 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369792 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 variable step equal ${step}+1 variable step equal 2+1 change_box all x scale $s y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap Changing box ... orthogonal box = (-0.237715 -0.158081 -0.158081) to (31.7751 31.6954 31.6954) orthogonal box = (-0.237715 -0.237715 -0.158081) to (31.7751 31.7751 31.6954) orthogonal box = (-0.237715 -0.237715 -0.237715) to (31.7751 31.7751 31.7751) variable gamma equal lx/$L-1.0 variable gamma equal lx/31.537364922000001854-1.0 next i jump in.cb_volumetric loop_i print ">>> step $i" >>> step 4 minimize 1.e-20 1.e-20 1000 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ..........done Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 7 3 -1113.9681 -1113.9681 -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12 0.015075125 -1723.8495 8 3 -1113.9681 -1113.9681 -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12 0.015075125 -1723.8495 Loop time of 0.00838876 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1723.84952404 -1723.84952404 -1723.84952404 Force two-norm initial, final = 8.94607e-13 5.41927e-13 Force max component initial, final = 4.1616e-14 2.31482e-14 Final line search alpha, max atom move = 1 2.31482e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00647986 (77.2446) Neigh time (%) = 0 (0) Comm time (%) = 0.00152111 (18.1327) Outpt time (%) = 0 (0) Other time (%) = 0.000387788 (4.62271) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 41040 ave 41099 max 40981 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 82080 ave 82080 max 82080 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328320 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 run 1 Setting up run ... ATC: computing bond matrix ..........done Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 8 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 9 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 Loop time of 0.51158 on 4 procs for 1 steps with 864 atoms Pair time (%) = 0.00222653 (0.435227) Neigh time (%) = 0 (0) Comm time (%) = 0.00049293 (0.0963546) Outpt time (%) = 0.0116853 (2.28416) Other time (%) = 0.497175 (97.1843) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 41040 ave 41313 max 40767 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 82080 ave 82080 max 82080 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328320 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 variable step equal ${step}+1 variable step equal 3+1 change_box all x scale $s y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap Changing box ... orthogonal box = (-0.317747 -0.237715 -0.237715) to (31.8551 31.7751 31.7751) orthogonal box = (-0.317747 -0.317747 -0.237715) to (31.8551 31.8551 31.7751) orthogonal box = (-0.317747 -0.317747 -0.317747) to (31.8551 31.8551 31.8551) variable gamma equal lx/$L-1.0 variable gamma equal lx/31.537364922000001854-1.0 next i jump in.cb_volumetric loop_i