---------------------------------------------------------------------------- c a u c h y - b o r n c o n s t i t u t i v e m o d e l This program computes the finite deformation constitutive response of an arbitrary multilattice single crystal. The code is based on the local quasicontinuum (QC) method (http://qcmethod.org). The program uses interatomic potentials compatible with the Knowledgebase of Interatomic Models (KIM) project (https://openkim.org). Copyright (C) 2015 E. B. Tadmor ---------------------------------------------------------------------------- Test calculation: Lattice invariance shear of cubic crystal **setting factor** * Default globaltol set to 0.10000E-15 CG global tolerance = 0.10000E-15 **reading material data** Material name 'Cu(bcc)' * Warning: for a simple bravais lattice * Warning: ShuffleOn is reset to ShuffleOn = FALSE material information Bravais lattice vectors: a1 = 2.00000 0.00000 0.00000 a2 = 0.00000 2.00000 0.00000 a3 = 1.00000 1.00000 1.00000 Basis atoms: Number of basis atoms = 1 spec mass reference shift vector 29 1.00 0.00000 0.00000 0.00000 **reading constitutive information** KIM Model name: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cu__MO_173787283511_001 Maximum cut-off distance: 8.4596500000 **global parameter settings** Number of spatial dimensions = 3 Number of dofs per node = 3 Number of nodes per element = 4 Shuffles optimization = OFF Prefer multilattice stress correction = OFF Optimize F and shuffles concurrently = ACTIVATED Use preconditioned CG optimization = ACTIVATED **optimize lattice parameter** Input lattice vectors 2.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 2.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 *** WARNING: In mod_qclib/build_on_the_fly: Number of neighbors ( 403) exceeds maxlats. Increasing maxlats to 800. *** WARNING: In mod_poten_kim/Calc_Local: maxncry was increased in getlats, which means that RijList_LC(:,:,1) is now too small. There may be a considerable wait as I rebuild the local neighbor lists. *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while Relaxed lattice vectors 2.87052988120871965805 0.00000000000000007068 1.43526494060435916289 0.00000000000000007068 2.87052988120871654942 1.43526494060435827471 -0.00000000000000143791 -0.00000000000000001993 1.43526494060435694244 * CB-KIM calculation successfully completed