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*${lattice_constant} variable L equal 6*5.2562274870000003091 variable d equal 0.005 variable s equal 1.005 variable is equal 1.0/$s variable is equal 1.0/1.0049999999999998934 variable V0 equal $L*$L*3*${lattice_constant} variable V0 equal 31.537364922000001854*$L*3*${lattice_constant} variable V0 equal 31.537364922000001854*31.537364922000001854*3*${lattice_constant} variable V0 equal 31.537364922000001854*31.537364922000001854*3*5.2562274870000003091 # 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 3 region box block 0 6 0 $c 0 3 region box block 0 6 0 6 0 3 boundary p p p create_box 1 box Created orthogonal box = (0 0 0) to (31.5374 31.5374 15.7687) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 432 atoms mass 1 39.95 group all region box 432 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 1 box p p p fix_modify AtC mesh create 6 $c 1 box p p p fix_modify AtC mesh create 6 6 1 box p p p ATC: created uniform mesh with 98 nodes, 36 unique nodes, and 36 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 fields add elastic_deformation_gradient fix_modify AtC output cb_biaxialFE 1 full_text tensor_components ATC: Warning : text output can create _LARGE_ files ATC: output custom names: log cb_biaxial.log thermo 100 variable gamma1 equal 0.0 variable gamma2 equal 0.0 variable dv equal 1.0 variable step equal 0 thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma1 pe v_dv timestep 0.0 min_modify line quadratic timestep 0.0 variable i loop 4 label loop_i print ">>> step $i ${gamma1} ${gamma2}" >>> step 1 0 0 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 = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 0 0 -4.8909909e-07 -4.8909886e-07 -4.8910238e-07 3.8880943e-13 -1.7762988e-12 -1.6027127e-12 0 -871.99483 1 1 0 -4.8909976e-07 -4.8909976e-07 -4.8910453e-07 5.2088849e-13 -1.9469417e-12 -1.714206e-12 0 -871.99483 1 Loop time of 0.00512052 on 4 procs for 1 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -871.994833749 -871.994833749 -871.994833749 Force two-norm initial, final = 3.34475e-13 2.07006e-13 Force max component initial, final = 1.93109e-14 1.59178e-14 Final line search alpha, max atom move = 1 1.59178e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00403851 (78.8693) Neigh time (%) = 0 (0) Comm time (%) = 0.000856876 (16.7342) Outpt time (%) = 0 (0) Other time (%) = 0.000225127 (4.39656) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 1 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 2 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 Loop time of 0.112994 on 4 procs for 1 steps with 432 atoms Pair time (%) = 0.00135452 (1.19875) Neigh time (%) = 0 (0) Comm time (%) = 0.000260293 (0.230361) Outpt time (%) = 0.000591516 (0.523494) Other time (%) = 0.110788 (98.0474) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23425 max 22860 min Histogram: 1 0 1 0 0 1 0 0 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 ${is} remap change_box all x scale 1.0049999999999998934 y scale ${is} remap change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap Changing box ... orthogonal box = (-0.0788434 0 0) to (31.6162 31.5374 15.7687) orthogonal box = (-0.0788434 0.0784512 0) to (31.6162 31.4589 15.7687) variable gamma1 equal lx/$L-1.0 variable gamma1 equal lx/31.537364922000001854-1.0 variable gamma2 equal ly/$L-1.0 variable gamma2 equal ly/31.537364922000001854-1.0 variable dv equal vol/${V0} variable dv equal vol/15683.616509356999813 next i jump in.cb_biaxial loop_i print ">>> step $i ${gamma1} ${gamma2}" >>> step 2 0.0049999999999998934186 -0.0049751243781092080454 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 = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 2 1 -91.357902 91.748981 5.9495117 4.4461448e-13 -1.151199e-12 -1.6213907e-12 0.005 -871.8904 1 4 1 -91.357902 91.748981 5.9495117 1.1843442e-13 -1.1753736e-12 2.0631862e-13 0.005 -871.8904 1 Loop time of 0.00762445 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -871.890401015 -871.890401015 -871.890401015 Force two-norm initial, final = 5.08157e-13 2.70169e-13 Force max component initial, final = 5.63517e-14 1.97412e-14 Final line search alpha, max atom move = 1 1.97412e-14 Iterations, force evaluations = 2 4 Pair time (%) = 0.00648111 (85.0043) Neigh time (%) = 0 (0) Comm time (%) = 0.000829577 (10.8805) Outpt time (%) = 0 (0) Other time (%) = 0.000313759 (4.11517) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23425 max 22860 min Histogram: 1 0 1 0 0 1 0 0 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 4 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 5 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 Loop time of 0.117523 on 4 procs for 1 steps with 432 atoms Pair time (%) = 0.00136477 (1.16128) Neigh time (%) = 0 (0) Comm time (%) = 0.000315309 (0.268296) Outpt time (%) = 0.00367075 (3.12344) Other time (%) = 0.112172 (95.447) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23233 max 22979 min Histogram: 1 0 0 1 0 0 0 1 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 ${is} remap change_box all x scale 1.0049999999999998934 y scale ${is} remap change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap Changing box ... orthogonal box = (-0.158081 0.0784512 0) to (31.6954 31.4589 15.7687) orthogonal box = (-0.158081 0.156512 0) to (31.6954 31.3809 15.7687) variable gamma1 equal lx/$L-1.0 variable gamma1 equal lx/31.537364922000001854-1.0 variable gamma2 equal ly/$L-1.0 variable gamma2 equal ly/31.537364922000001854-1.0 variable dv equal vol/${V0} variable dv equal vol/15683.616509356999813 next i jump in.cb_biaxial loop_i print ">>> step $i ${gamma1} ${gamma2}" >>> step 3 0.010024999999999728573 -0.009925496893640972651 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 = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 5 2 -171.87971 184.21354 24.007425 2.4269349e-13 3.1283039e-12 2.293625e-12 0.010025 -871.15868 1 7 2 -171.87971 184.21354 24.007425 -1.0629975e-12 1.690591e-12 2.2967994e-12 0.010025 -871.15868 1 Loop time of 0.00757968 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -871.158684158 -871.158684158 -871.158684158 Force two-norm initial, final = 5.1376e-13 2.56079e-13 Force max component initial, final = 5.97855e-14 2.52853e-14 Final line search alpha, max atom move = 1 2.52853e-14 Iterations, force evaluations = 2 4 Pair time (%) = 0.00633496 (83.5782) Neigh time (%) = 0 (0) Comm time (%) = 0.00088197 (11.636) Outpt time (%) = 0 (0) Other time (%) = 0.000362754 (4.78587) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23234 max 22979 min Histogram: 1 0 0 1 0 0 0 1 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 7 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 8 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 Loop time of 0.114526 on 4 procs for 1 steps with 432 atoms Pair time (%) = 0.00134146 (1.17132) Neigh time (%) = 0 (0) Comm time (%) = 0.000257552 (0.224885) Outpt time (%) = 0.00364625 (3.18378) Other time (%) = 0.109281 (95.42) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23314 max 22858 min Histogram: 1 0 0 0 0 1 0 1 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 ${is} remap change_box all x scale 1.0049999999999998934 y scale ${is} remap change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap Changing box ... orthogonal box = (-0.237715 0.156512 0) to (31.7751 31.3809 15.7687) orthogonal box = (-0.237715 0.234184 0) to (31.7751 31.3032 15.7687) variable gamma1 equal lx/$L-1.0 variable gamma1 equal lx/31.537364922000001854-1.0 variable gamma2 equal ly/$L-1.0 variable gamma2 equal ly/31.537364922000001854-1.0 variable dv equal vol/${V0} variable dv equal vol/15683.616509356999813 next i jump in.cb_biaxial loop_i print ">>> step $i ${gamma1} ${gamma2}" >>> step 4 0.015075124999999633957 -0.014851240690189837501 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 = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 8 3 -256.21626 277.50951 57.50796 -1.4695091e-13 4.1657011e-13 7.7445306e-13 0.015075125 -870.22745 1 11 3 -256.21626 277.50951 57.50796 -7.7055184e-13 3.5561707e-14 -1.2297109e-12 0.015075125 -870.22745 1 Loop time of 0.0105235 on 4 procs for 3 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -870.227446396 -870.227446396 -870.227446396 Force two-norm initial, final = 4.73029e-13 2.08011e-13 Force max component initial, final = 4.59355e-14 2.3731e-14 Final line search alpha, max atom move = 1 2.3731e-14 Iterations, force evaluations = 3 6 Pair time (%) = 0.00857157 (81.4517) Neigh time (%) = 0 (0) Comm time (%) = 0.00147575 (14.0234) Outpt time (%) = 0 (0) Other time (%) = 0.000476182 (4.52494) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23314 max 22862 min Histogram: 1 0 0 0 0 1 1 0 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 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 = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 11 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 12 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 Loop time of 0.115736 on 4 procs for 1 steps with 432 atoms Pair time (%) = 0.00132596 (1.14568) Neigh time (%) = 0 (0) Comm time (%) = 0.00026691 (0.230619) Outpt time (%) = 0.00371403 (3.20905) Other time (%) = 0.110429 (95.4147) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23264 max 23042 min Histogram: 2 0 1 0 0 0 0 0 0 1 FullNghs: 46224 ave 46224 max 46224 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 428 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 ${is} remap change_box all x scale 1.0049999999999998934 y scale ${is} remap change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap Changing box ... orthogonal box = (-0.317747 0.234184 0) to (31.8551 31.3032 15.7687) orthogonal box = (-0.317747 0.311471 0) to (31.8551 31.2259 15.7687) variable gamma1 equal lx/$L-1.0 variable gamma1 equal lx/31.537364922000001854-1.0 variable gamma2 equal ly/$L-1.0 variable gamma2 equal ly/31.537364922000001854-1.0 variable dv equal vol/${V0} variable dv equal vol/15683.616509356999813 next i jump in.cb_biaxial loop_i