From 619f3e50e225300bfaccdacf36cab4b1e0f0efe1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 15:21:03 +0000 Subject: [PATCH 01/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7465 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/pair_reax_c.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index 325e15e3de..a83ee1b5cc 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -48,7 +48,7 @@ #include "reaxc_traj.h" #include "reaxc_vector.h" #include "fix_reaxc_bonds.h" -#include "fix_reaxc_species.h" +//#include "fix_reaxc_species.h" using namespace LAMMPS_NS; From 9e4fd659e9d6d8ec4e9610543d75f2f5cf7c1306 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 15:22:33 +0000 Subject: [PATCH 02/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7466 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-OMP/pair_born_coul_wolf_omp.cpp | 202 +++++++ src/USER-OMP/pair_born_coul_wolf_omp.h | 48 ++ src/USER-OMP/pair_brownian_omp.cpp | 343 ++++++++++++ src/USER-OMP/pair_brownian_omp.h | 52 ++ src/USER-OMP/pair_brownian_poly_omp.cpp | 330 +++++++++++ src/USER-OMP/pair_brownian_poly_omp.h | 52 ++ src/USER-OMP/pair_coul_wolf_omp.cpp | 183 +++++++ src/USER-OMP/pair_coul_wolf_omp.h | 48 ++ src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp | 226 ++++++++ src/USER-OMP/pair_lj_class2_coul_pppm_omp.h | 54 ++ src/USER-OMP/pair_lubricate_omp.cpp | 413 ++++++++++++++ src/USER-OMP/pair_lubricate_omp.h | 49 ++ src/USER-OMP/pair_lubricate_poly_omp.cpp | 418 ++++++++++++++ src/USER-OMP/pair_lubricate_poly_omp.h | 49 ++ src/USER-OMP/pppm_cg_omp.cpp | 517 ++++++++++++++++++ src/USER-OMP/pppm_cg_omp.h | 51 ++ 16 files changed, 3035 insertions(+) create mode 100644 src/USER-OMP/pair_born_coul_wolf_omp.cpp create mode 100644 src/USER-OMP/pair_born_coul_wolf_omp.h create mode 100644 src/USER-OMP/pair_brownian_omp.cpp create mode 100644 src/USER-OMP/pair_brownian_omp.h create mode 100644 src/USER-OMP/pair_brownian_poly_omp.cpp create mode 100644 src/USER-OMP/pair_brownian_poly_omp.h create mode 100644 src/USER-OMP/pair_coul_wolf_omp.cpp create mode 100644 src/USER-OMP/pair_coul_wolf_omp.h create mode 100644 src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp create mode 100644 src/USER-OMP/pair_lj_class2_coul_pppm_omp.h create mode 100644 src/USER-OMP/pair_lubricate_omp.cpp create mode 100644 src/USER-OMP/pair_lubricate_omp.h create mode 100644 src/USER-OMP/pair_lubricate_poly_omp.cpp create mode 100644 src/USER-OMP/pair_lubricate_poly_omp.h create mode 100644 src/USER-OMP/pppm_cg_omp.cpp create mode 100644 src/USER-OMP/pppm_cg_omp.h diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp new file mode 100644 index 0000000000..fe7e7ae49f --- /dev/null +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -0,0 +1,202 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_born_coul_wolf_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairBornCoulWolfOMP::PairBornCoulWolfOMP(LAMMPS *lmp) : + PairBornCoulWolf(lmp), ThrOMP(lmp, THR_PAIR) +{ + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairBornCoulWolfOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +/* ---------------------------------------------------------------------- */ + +template +void PairBornCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj; + double prefactor; + double r,rexp; + int *ilist,*jlist,*numneigh,**firstneigh; + double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; + + evdwl = ecoul = 0.0; + + const double * const * const x = atom->x; + double * const * const f = thr->get_f(); + const double * const q = atom->q; + const int * const type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + double qqrd2e = force->qqrd2e; + double fxtmp,fytmp,fztmp; + + // self and shifted coulombic energy + + e_self = v_sh = 0.0; + e_shift = erfc(alf*cut_coul)/cut_coul; + f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / + cut_coul; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + qisq = qtmp*qtmp; + e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; + if (EVFLAG) ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr); + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + + if (rsq < cut_coulsq) { + prefactor = qqrd2e*qtmp*q[j]/r; + erfcc = erfc(alf*r); + erfcd = exp(-alf*alf*r*r); + v_sh = (erfcc - e_shift*r) * prefactor; + dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; + forcecoul = dvdrr*rsq*prefactor; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]); + forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv + + born3[itype][jtype]*r2inv*r6inv; + } else forceborn = 0.0; + + fpair = (forcecoul + factor_lj*forceborn)*r2inv; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (EFLAG) { + if (rsq < cut_coulsq) { + ecoul = v_sh; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv + + d[itype][jtype]*r6inv*r2inv - offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, + evdwl,ecoul,fpair,delx,dely,delz,thr); + } + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairBornCoulWolfOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairBornCoulWolf::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/USER-OMP/pair_born_coul_wolf_omp.h new file mode 100644 index 0000000000..a190ad1a07 --- /dev/null +++ b/src/USER-OMP/pair_born_coul_wolf_omp.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(born/coul/wolf/omp,PairBornCoulWolfOMP) + +#else + +#ifndef LMP_PAIR_BORN_COUL_WOLF_OMP_H +#define LMP_PAIR_BORN_COUL_WOLF_OMP_H + +#include "pair_born_coul_wolf.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairBornCoulWolfOMP : public PairBornCoulWolf, public ThrOMP { + + public: + PairBornCoulWolfOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp new file mode 100644 index 0000000000..42594ae1f8 --- /dev/null +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -0,0 +1,343 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_brownian_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" +#include "random_mars.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +PairBrownianOMP::PairBrownianOMP(LAMMPS *lmp) : + PairBrownian(lmp), ThrOMP(lmp, THR_PAIR) +{ + respa_enable = 0; + random_thr = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairBrownianOMP::~PairBrownianOMP() +{ + if (random_thr) { + for (int i=1; i < comm->nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + random_thr = NULL; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBrownianOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + + if (!random_thr) + random_thr = new RanMars*[nthreads]; + + // to ensure full compatibility with the serial Brownian style + // we use is random number generator instance for thread 0 + random_thr[0] = random; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + // generate a random number generator instance for + // all threads != 0. make sure we use unique seeds. + if (random_thr && tid > 0) + random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me + + comm->nprocs*tid); + if (flaglog) { + if (evflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (evflag) { + if (force->newton_pair) eval<0,1,1>(ifrom, ito, thr); + else eval<0,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + } + + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairBrownianOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz; + double rsq,r,h_sep,radi; + int *ilist,*jlist,*numneigh,**firstneigh; + + const double * const * const x = atom->x; + double * const * const f = thr->get_f(); + double * const * const torque = thr->get_torque(); + const double * const radius = atom->radius; + const int * const type = atom->type; + const int nlocal = atom->nlocal; + + RanMars &rng = *random_thr[thr->get_tid()]; + + double vxmu2f = force->vxmu2f; + double randr; + double prethermostat; + double xl[3],a_sq,a_sh,a_pu,Fbmag; + double p1[3],p2[3],p3[3]; + int overlaps = 0; + + // scale factor for Brownian moments + + prethermostat = sqrt(24.0*force->boltz*t_target/update->dt); + prethermostat *= sqrt(force->vxmu2f/force->ftm2v/force->mvv2e); + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + radi = radius[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // FLD contribution to force and torque due to isotropic terms + + if (flagfld) { + f[i][0] += prethermostat*sqrt(R0)*(rng.uniform()-0.5); + f[i][1] += prethermostat*sqrt(R0)*(rng.uniform()-0.5); + f[i][2] += prethermostat*sqrt(R0)*(rng.uniform()-0.5); + if (FLAGLOG) { + torque[i][0] += prethermostat*sqrt(RT0)*(rng.uniform()-0.5); + torque[i][1] += prethermostat*sqrt(RT0)*(rng.uniform()-0.5); + torque[i][2] += prethermostat*sqrt(RT0)*(rng.uniform()-0.5); + } + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + + // scalar resistances a_sq and a_sh + + h_sep = r - 2.0*radi; + + // check for overlaps + + if (h_sep < 0.0) overlaps++; + + // if less than minimum gap, use minimum gap instead + + if (r < cut_inner[itype][jtype]) + h_sep = cut_inner[itype][jtype] - 2.0*radi; + + // scale h_sep by radi + + h_sep = h_sep/radi; + + // scalar resistances + + if (FLAGLOG) { + a_sq = 6.0*MY_PI*mu*radi*(1.0/4.0/h_sep + 9.0/40.0*log(1.0/h_sep)); + a_sh = 6.0*MY_PI*mu*radi*(1.0/6.0*log(1.0/h_sep)); + a_pu = 8.0*MY_PI*mu*pow(radi,3)*(3.0/160.0*log(1.0/h_sep)); + } else + a_sq = 6.0*MY_PI*mu*radi*(1.0/4.0/h_sep); + + // generate the Pairwise Brownian Force: a_sq + + Fbmag = prethermostat*sqrt(a_sq); + + // generate a random number + + randr = rng.uniform()-0.5; + + // contribution due to Brownian motion + + fx = Fbmag*randr*delx/r; + fy = Fbmag*randr*dely/r; + fz = Fbmag*randr*delz/r; + + // add terms due to a_sh + + if (FLAGLOG) { + + // generate two orthogonal vectors to the line of centers + + p1[0] = delx/r; p1[1] = dely/r; p1[2] = delz/r; + set_3_orthogonal_vectors(p1,p2,p3); + + // magnitude + + Fbmag = prethermostat*sqrt(a_sh); + + // force in each of the two directions + + randr = rng.uniform()-0.5; + fx += Fbmag*randr*p2[0]; + fy += Fbmag*randr*p2[1]; + fz += Fbmag*randr*p2[2]; + + randr = rng.uniform()-0.5; + fx += Fbmag*randr*p3[0]; + fy += Fbmag*randr*p3[1]; + fz += Fbmag*randr*p3[2]; + } + + // scale forces to appropriate units + + fx = vxmu2f*fx; + fy = vxmu2f*fy; + fz = vxmu2f*fz; + + // sum to total force + + f[i][0] -= fx; + f[i][1] -= fy; + f[i][2] -= fz; + + if (NEWTON_PAIR || j < nlocal) { + //randr = rng.uniform()-0.5; + //fx = Fbmag*randr*delx/r; + //fy = Fbmag*randr*dely/r; + //fz = Fbmag*randr*delz/r; + + f[j][0] += fx; + f[j][1] += fy; + f[j][2] += fz; + } + + // torque due to the Brownian Force + + if (FLAGLOG) { + + // location of the point of closest approach on I from its center + + xl[0] = -delx/r*radi; + xl[1] = -dely/r*radi; + xl[2] = -delz/r*radi; + + // torque = xl_cross_F + + tx = xl[1]*fz - xl[2]*fy; + ty = xl[2]*fx - xl[0]*fz; + tz = xl[0]*fy - xl[1]*fx; + + // torque is same on both particles + + torque[i][0] -= tx; + torque[i][1] -= ty; + torque[i][2] -= tz; + + if (NEWTON_PAIR || j < nlocal) { + torque[j][0] -= tx; + torque[j][1] -= ty; + torque[j][2] -= tz; + } + + // torque due to a_pu + + Fbmag = prethermostat*sqrt(a_pu); + + // force in each direction + + randr = rng.uniform()-0.5; + tx = Fbmag*randr*p2[0]; + ty = Fbmag*randr*p2[1]; + tz = Fbmag*randr*p2[2]; + + randr = rng.uniform()-0.5; + tx += Fbmag*randr*p3[0]; + ty += Fbmag*randr*p3[1]; + tz += Fbmag*randr*p3[2]; + + // torque has opposite sign on two particles + + torque[i][0] -= tx; + torque[i][1] -= ty; + torque[i][2] -= tz; + + if (NEWTON_PAIR || j < nlocal) { + torque[j][0] += tx; + torque[j][1] += ty; + torque[j][2] += tz; + } + } + + if (EVFLAG) ev_tally_xyz(i,j,nlocal,NEWTON_PAIR, + 0.0,0.0,-fx,-fy,-fz,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +double PairBrownianOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairBrownian::memory_usage(); + bytes += comm->nthreads * sizeof(RanMars*); + bytes += comm->nthreads * sizeof(RanMars); + + return bytes; +} diff --git a/src/USER-OMP/pair_brownian_omp.h b/src/USER-OMP/pair_brownian_omp.h new file mode 100644 index 0000000000..adf6d3362d --- /dev/null +++ b/src/USER-OMP/pair_brownian_omp.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(brownian/omp,PairBrownianOMP) + +#else + +#ifndef LMP_PAIR_BROWNIAN_OMP_H +#define LMP_PAIR_BROWNIAN_OMP_H + +#include "pair_brownian.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairBrownianOMP : public PairBrownian, public ThrOMP { + + public: + PairBrownianOMP(class LAMMPS *); + virtual ~PairBrownianOMP(); + + virtual void compute(int, int); + virtual double memory_usage(); + + protected: + class RanMars **random_thr; + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp new file mode 100644 index 0000000000..9d1dbb22e6 --- /dev/null +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -0,0 +1,330 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_brownian_poly_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" +#include "random_mars.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +PairBrownianPolyOMP::PairBrownianPolyOMP(LAMMPS *lmp) : + PairBrownianPoly(lmp), ThrOMP(lmp, THR_PAIR) +{ + respa_enable = 0; + random_thr = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairBrownianPolyOMP::~PairBrownianPolyOMP() +{ + if (random_thr) { + for (int i=1; i < comm->nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + random_thr = NULL; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBrownianPolyOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + + if (!random_thr) + random_thr = new RanMars*[nthreads]; + + // to ensure full compatibility with the serial BrownianPoly style + // we use is random number generator instance for thread 0 + random_thr[0] = random; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + // generate a random number generator instance for + // all threads != 0. make sure we use unique seeds. + if (random_thr && tid > 0) + random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me + + comm->nprocs*tid); + if (flaglog) { + if (evflag) + eval<1,1>(ifrom, ito, thr); + else + eval<1,0>(ifrom, ito, thr); + } else { + if (evflag) + eval<0,1>(ifrom, ito, thr); + else eval<0,0>(ifrom, ito, thr); + } + + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairBrownianPolyOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz; + double rsq,r,h_sep,beta0,beta1,radi,radj; + int *ilist,*jlist,*numneigh,**firstneigh; + + const double * const * const x = atom->x; + double * const * const f = thr->get_f(); + double * const * const torque = thr->get_torque(); + const double * const radius = atom->radius; + const int * const type = atom->type; + const int nlocal = atom->nlocal; + + RanMars &rng = *random_thr[thr->get_tid()]; + + double vxmu2f = force->vxmu2f; + int overlaps = 0; + double randr; + double prethermostat; + double xl[3],a_sq,a_sh,a_pu,Fbmag; + double p1[3],p2[3],p3[3]; + + // scale factor for Brownian moments + + prethermostat = sqrt(24.0*force->boltz*t_target/update->dt); + prethermostat *= sqrt(force->vxmu2f/force->ftm2v/force->mvv2e); + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + radi = radius[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // FLD contribution to force and torque due to isotropic terms + + if (flagfld) { + f[i][0] += prethermostat*sqrt(R0)*(rng.uniform()-0.5); + f[i][1] += prethermostat*sqrt(R0)*(rng.uniform()-0.5); + f[i][2] += prethermostat*sqrt(R0)*(rng.uniform()-0.5); + if (FLAGLOG) { + const double rad3 = radi*radi*radi; + torque[i][0] += prethermostat*sqrt(RT0*rad3)*(rng.uniform()-0.5); + torque[i][1] += prethermostat*sqrt(RT0*rad3)*(rng.uniform()-0.5); + torque[i][2] += prethermostat*sqrt(RT0*rad3)*(rng.uniform()-0.5); + } + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + radj = radius[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + + // scalar resistances a_sq and a_sh + + h_sep = r - radi-radj; + + // check for overlaps + + if (h_sep < 0.0) overlaps++; + + // if less than minimum gap, use minimum gap instead + + if (r < cut_inner[itype][jtype]) + h_sep = cut_inner[itype][jtype] - radi-radj; + + // scale h_sep by radi + + h_sep = h_sep/radi; + beta0 = radj/radi; + beta1 = 1.0 + beta0; + + // scalar resistances + + if (FLAGLOG) { + a_sq = beta0*beta0/beta1/beta1/h_sep + + (1.0+7.0*beta0+beta0*beta0)/5.0/pow(beta1,3)*log(1.0/h_sep); + a_sq += (1.0+18.0*beta0-29.0*beta0*beta0+18.0*pow(beta0,3) + + pow(beta0,4))/21.0/pow(beta1,4)*h_sep*log(1.0/h_sep); + a_sq *= 6.0*MY_PI*mu*radi; + a_sh = 4.0*beta0*(2.0+beta0+2.0*beta0*beta0)/15.0/pow(beta1,3) * + log(1.0/h_sep); + a_sh += 4.0*(16.0-45.0*beta0+58.0*beta0*beta0-45.0*pow(beta0,3) + + 16.0*pow(beta0,4))/375.0/pow(beta1,4) * + h_sep*log(1.0/h_sep); + a_sh *= 6.0*MY_PI*mu*radi; + a_pu = beta0*(4.0+beta0)/10.0/beta1/beta1*log(1.0/h_sep); + a_pu += (32.0-33.0*beta0+83.0*beta0*beta0+43.0 * + pow(beta0,3))/250.0/pow(beta1,3)*h_sep*log(1.0/h_sep); + a_pu *= 8.0*MY_PI*mu*pow(radi,3); + + } else a_sq = 6.0*MY_PI*mu*radi*(beta0*beta0/beta1/beta1/h_sep); + + // generate the Pairwise Brownian Force: a_sq + + Fbmag = prethermostat*sqrt(a_sq); + + // generate a random number + + randr = rng.uniform()-0.5; + + // contribution due to Brownian motion + + fx = Fbmag*randr*delx/r; + fy = Fbmag*randr*dely/r; + fz = Fbmag*randr*delz/r; + + // add terms due to a_sh + + if (FLAGLOG) { + + // generate two orthogonal vectors to the line of centers + + p1[0] = delx/r; p1[1] = dely/r; p1[2] = delz/r; + set_3_orthogonal_vectors(p1,p2,p3); + + // magnitude + + Fbmag = prethermostat*sqrt(a_sh); + + // force in each of the two directions + + randr = rng.uniform()-0.5; + fx += Fbmag*randr*p2[0]; + fy += Fbmag*randr*p2[1]; + fz += Fbmag*randr*p2[2]; + + randr = rng.uniform()-0.5; + fx += Fbmag*randr*p3[0]; + fy += Fbmag*randr*p3[1]; + fz += Fbmag*randr*p3[2]; + } + + // scale forces to appropriate units + + fx = vxmu2f*fx; + fy = vxmu2f*fy; + fz = vxmu2f*fz; + + // sum to total force + + f[i][0] -= fx; + f[i][1] -= fy; + f[i][2] -= fz; + + // torque due to the Brownian Force + + if (FLAGLOG) { + + // location of the point of closest approach on I from its center + + xl[0] = -delx/r*radi; + xl[1] = -dely/r*radi; + xl[2] = -delz/r*radi; + + // torque = xl_cross_F + + tx = xl[1]*fz - xl[2]*fy; + ty = xl[2]*fx - xl[0]*fz; + tz = xl[0]*fy - xl[1]*fx; + + // torque is same on both particles + + torque[i][0] -= tx; + torque[i][1] -= ty; + torque[i][2] -= tz; + + // torque due to a_pu + + Fbmag = prethermostat*sqrt(a_pu); + + // force in each direction + + randr = rng.uniform()-0.5; + tx = Fbmag*randr*p2[0]; + ty = Fbmag*randr*p2[1]; + tz = Fbmag*randr*p2[2]; + + randr = rng.uniform()-0.5; + tx += Fbmag*randr*p3[0]; + ty += Fbmag*randr*p3[1]; + tz += Fbmag*randr*p3[2]; + + // torque has opposite sign on two particles + + torque[i][0] -= tx; + torque[i][1] -= ty; + torque[i][2] -= tz; + + } + + if (EVFLAG) ev_tally_xyz(i,j,nlocal,/* newton_pair */ 0, + 0.0,0.0,-fx,-fy,-fz,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +double PairBrownianPolyOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairBrownianPoly::memory_usage(); + bytes += comm->nthreads * sizeof(RanMars*); + bytes += comm->nthreads * sizeof(RanMars); + + return bytes; +} diff --git a/src/USER-OMP/pair_brownian_poly_omp.h b/src/USER-OMP/pair_brownian_poly_omp.h new file mode 100644 index 0000000000..23443e51e0 --- /dev/null +++ b/src/USER-OMP/pair_brownian_poly_omp.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(brownian/poly/omp,PairBrownianPolyOMP) + +#else + +#ifndef LMP_PAIR_BROWNIAN_POLY_OMP_H +#define LMP_PAIR_BROWNIAN_POLY_OMP_H + +#include "pair_brownian_poly.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairBrownianPolyOMP : public PairBrownianPoly, public ThrOMP { + + public: + PairBrownianPolyOMP(class LAMMPS *); + virtual ~PairBrownianPolyOMP(); + + virtual void compute(int, int); + virtual double memory_usage(); + + protected: + class RanMars **random_thr; + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp new file mode 100644 index 0000000000..6bf9a616cf --- /dev/null +++ b/src/USER-OMP/pair_coul_wolf_omp.cpp @@ -0,0 +1,183 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_coul_wolf_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairCoulWolfOMP::PairCoulWolfOMP(LAMMPS *lmp) : + PairCoulWolf(lmp), ThrOMP(lmp, THR_PAIR) +{ + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairCoulWolfOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +/* ---------------------------------------------------------------------- */ + +template +void PairCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; + double rsq,forcecoul,factor_coul; + double prefactor; + double r,rexp; + int *ilist,*jlist,*numneigh,**firstneigh; + double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; + + ecoul = 0.0; + + const double * const * const x = atom->x; + double * const * const f = thr->get_f(); + const double * const q = atom->q; + const int * const type = atom->type; + const int nlocal = atom->nlocal; + const double * const special_coul = force->special_coul; + const double qqrd2e = force->qqrd2e; + double fxtmp,fytmp,fztmp; + + // self and shifted coulombic energy + + e_self = v_sh = 0.0; + e_shift = erfc(alf*cut_coul)/cut_coul; + f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / + cut_coul; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + qisq = qtmp*qtmp; + e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; + if (EVFLAG) ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr); + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cut_coulsq) { + r = sqrt(rsq); + prefactor = qqrd2e*qtmp*q[j]/r; + erfcc = erfc(alf*r); + erfcd = exp(-alf*alf*r*r); + v_sh = (erfcc - e_shift*r) * prefactor; + dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; + forcecoul = dvdrr*rsq*prefactor; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fpair = forcecoul / rsq; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (EFLAG) { + if (rsq < cut_coulsq) { + ecoul = v_sh; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + } + + if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, + 0.0,ecoul,fpair,delx,dely,delz,thr); + } + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairCoulWolfOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairCoulWolf::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/USER-OMP/pair_coul_wolf_omp.h new file mode 100644 index 0000000000..0b474601f2 --- /dev/null +++ b/src/USER-OMP/pair_coul_wolf_omp.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(coul/wolf/omp,PairCoulWolfOMP) + +#else + +#ifndef LMP_PAIR_COUL_WOLF_OMP_H +#define LMP_PAIR_COUL_WOLF_OMP_H + +#include "pair_coul_wolf.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairCoulWolfOMP : public PairCoulWolf, public ThrOMP { + + public: + PairCoulWolfOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp new file mode 100644 index 0000000000..56011e17b1 --- /dev/null +++ b/src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp @@ -0,0 +1,226 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_lj_class2_coul_pppm_omp.h" +#include "pppm_proxy.h" +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulPPPMOMP::PairLJClass2CoulPPPMOMP(LAMMPS *lmp) : + PairLJClass2CoulLong(lmp), ThrOMP(lmp, THR_PAIR|THR_PROXY) +{ + respa_enable = 0; + nproxy=1; + + kspace = NULL; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulPPPMOMP::init_style() +{ + if (comm->nthreads < 2) + error->all(FLERR,"need at least two threads per MPI task for this pair style"); + + if (strcmp(force->kspace_style,"pppm/proxy") != 0) + error->all(FLERR,"kspace style pppm/proxy is required with this pair style"); + + kspace = static_cast(force->kspace); + + PairLJClass2CoulLong::init_style(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulPPPMOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads, nproxy); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + // thread id 0 runs pppm, the rest the pair style + if (tid < nproxy) { + kspace->compute_proxy(eflag,vflag); + } else { + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + } + + sync_threads(); + reduce_thr(this, eflag, vflag, thr, nproxy); + } // end of omp parallel region +} + +/* ---------------------------------------------------------------------- */ + +template +void PairLJClass2CoulPPPMOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double r,rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double grij,expm2,prefactor,t,erfc; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + + const double * const * const x = atom->x; + double * const * const f = thr->get_f(); + const double * const q = atom->q; + const int * const type = atom->type; + const int nlocal = atom->nlocal; + const double * const special_coul = force->special_coul; + const double * const special_lj = force->special_lj; + const double qqrd2e = force->qqrd2e; + double fxtmp,fytmp,fztmp; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + forcelj *= factor_lj; + } else forcelj = 0.0; + + fpair = (forcecoul + forcelj) * r2inv; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (EFLAG) { + if (rsq < cut_coulsq) { + ecoul = prefactor*erfc; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, + evdwl,ecoul,fpair,delx,dely,delz,thr); + } + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJClass2CoulPPPMOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLJClass2CoulLong::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_lj_class2_coul_pppm_omp.h b/src/USER-OMP/pair_lj_class2_coul_pppm_omp.h new file mode 100644 index 0000000000..3f77bf4f9a --- /dev/null +++ b/src/USER-OMP/pair_lj_class2_coul_pppm_omp.h @@ -0,0 +1,54 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/class2/coul/pppm/omp,PairLJClass2CoulPPPMOMP) + +#else + +#ifndef LMP_PAIR_LJ_CLASS2_COUL_PPPM_OMP_H +#define LMP_PAIR_LJ_CLASS2_COUL_PPPM_OMP_H + +#include "pair_lj_class2_coul_long.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLJClass2CoulPPPMOMP : public PairLJClass2CoulLong, public ThrOMP { + + public: + PairLJClass2CoulPPPMOMP(class LAMMPS *); + virtual ~PairLJClass2CoulPPPMOMP() {}; + + virtual void init_style(); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); + + class PPPMProxy *kspace; + int nproxy; +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/USER-OMP/pair_lubricate_omp.cpp new file mode 100644 index 0000000000..89762acdc5 --- /dev/null +++ b/src/USER-OMP/pair_lubricate_omp.cpp @@ -0,0 +1,413 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_lubricate_omp.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" +#include "random_mars.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairLubricateOMP::PairLubricateOMP(LAMMPS *lmp) : + PairLubricate(lmp), ThrOMP(lmp, THR_PAIR) +{ + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairLubricateOMP::~PairLubricateOMP() +{} + +/* ---------------------------------------------------------------------- */ + +void PairLubricateOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (flaglog) { + if (evflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (evflag) { + if (force->newton_pair) eval<0,1,1>(ifrom, ito, thr); + else eval<0,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + } + + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairLubricateOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz; + double rsq,r,h_sep,radi; + double vr1,vr2,vr3,vnnr,vn1,vn2,vn3; + double vt1,vt2,vt3,wt1,wt2,wt3,wdotn; + double vRS0; + double vi[3],vj[3],wi[3],wj[3],xl[3]; + double a_sq,a_sh,a_pu; + int *ilist,*jlist,*numneigh,**firstneigh; + double lamda[3],vstream[3]; + + double vxmu2f = force->vxmu2f; + + double * const * const x = atom->x; + double * const * const v = atom->v; + double * const * const f = thr->get_f(); + double * const * const omega = atom->omega; + double * const * const torque = thr->get_torque(); + const double * const radius = atom->radius; + const int * const type = atom->type; + const int nlocal = atom->nlocal; + + int overlaps = 0; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // subtract streaming component of velocity, omega, angmom + // assume fluid streaming velocity = box deformation rate + // vstream = (ux,uy,uz) + // ux = h_rate[0]*x + h_rate[5]*y + h_rate[4]*z + // uy = h_rate[1]*y + h_rate[3]*z + // uz = h_rate[2]*z + // omega_new = omega - curl(vstream)/2 + // angmom_new = angmom - I*curl(vstream)/2 + // Ef = (grad(vstream) + (grad(vstream))^T) / 2 + + if (shearing) { + double *h_rate = domain->h_rate; + double *h_ratelo = domain->h_ratelo; + + for (ii = iifrom; ii < iito; ii++) { + i = ilist[ii]; + itype = type[i]; + radi = radius[i]; + + domain->x2lamda(x[i],lamda); + vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] + + h_rate[4]*lamda[2] + h_ratelo[0]; + vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1]; + vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2]; + v[i][0] -= vstream[0]; + v[i][1] -= vstream[1]; + v[i][2] -= vstream[2]; + + omega[i][0] += 0.5*h_rate[3]; + omega[i][1] -= 0.5*h_rate[4]; + omega[i][2] += 0.5*h_rate[5]; + } + + // set Ef from h_rate in strain units + + Ef[0][0] = h_rate[0]/domain->xprd; + Ef[1][1] = h_rate[1]/domain->yprd; + Ef[2][2] = h_rate[2]/domain->zprd; + Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/domain->yprd; + Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/domain->zprd; + Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/domain->zprd; + + // copy updated velocity/omega/angmom to the ghost particles + // no need to do this if not shearing since comm->ghost_velocity is set + + sync_threads(); + comm->forward_comm_pair(this); + } + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + radi = radius[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // angular velocity + + wi[0] = omega[i][0]; + wi[1] = omega[i][1]; + wi[2] = omega[i][2]; + + // FLD contribution to force and torque due to isotropic terms + // FLD contribution to stress from isotropic RS0 + + if (flagfld) { + f[i][0] -= vxmu2f*R0*v[i][0]; + f[i][1] -= vxmu2f*R0*v[i][1]; + f[i][2] -= vxmu2f*R0*v[i][2]; + torque[i][0] -= vxmu2f*RT0*wi[0]; + torque[i][1] -= vxmu2f*RT0*wi[1]; + torque[i][2] -= vxmu2f*RT0*wi[2]; + + if (shearing && vflag_either) { + vRS0 = -vxmu2f * RS0; + v_tally_tensor(i,i,nlocal,NEWTON_PAIR, + vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2], + vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]); + } + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + + // angular momentum = I*omega = 2/5 * M*R^2 * omega + + wj[0] = omega[j][0]; + wj[1] = omega[j][1]; + wj[2] = omega[j][2]; + + // xl = point of closest approach on particle i from its center + + xl[0] = -delx/r*radi; + xl[1] = -dely/r*radi; + xl[2] = -delz/r*radi; + + // velocity at the point of closest approach on both particles + // v = v + omega_cross_xl - Ef.xl + + // particle i + + vi[0] = v[i][0] + (wi[1]*xl[2] - wi[2]*xl[1]) + - (Ef[0][0]*xl[0] + Ef[0][1]*xl[1] + Ef[0][2]*xl[2]); + + vi[1] = v[i][1] + (wi[2]*xl[0] - wi[0]*xl[2]) + - (Ef[1][0]*xl[0] + Ef[1][1]*xl[1] + Ef[1][2]*xl[2]); + + vi[2] = v[i][2] + (wi[0]*xl[1] - wi[1]*xl[0]) + - (Ef[2][0]*xl[0] + Ef[2][1]*xl[1] + Ef[2][2]*xl[2]); + + // particle j + + vj[0] = v[j][0] - (wj[1]*xl[2] - wj[2]*xl[1]) + + (Ef[0][0]*xl[0] + Ef[0][1]*xl[1] + Ef[0][2]*xl[2]); + + vj[1] = v[j][1] - (wj[2]*xl[0] - wj[0]*xl[2]) + + (Ef[1][0]*xl[0] + Ef[1][1]*xl[1] + Ef[1][2]*xl[2]); + + vj[2] = v[j][2] - (wj[0]*xl[1] - wj[1]*xl[0]) + + (Ef[2][0]*xl[0] + Ef[2][1]*xl[1] + Ef[2][2]*xl[2]); + + // scalar resistances XA and YA + + h_sep = r - 2.0*radi; + + // check for overlaps + + if (h_sep < 0.0) overlaps++; + + // if less than the minimum gap use the minimum gap instead + + if (r < cut_inner[itype][jtype]) + h_sep = cut_inner[itype][jtype] - 2.0*radi; + + // scale h_sep by radi + + h_sep = h_sep/radi; + + // scalar resistances + + if (FLAGLOG) { + a_sq = 6.0*MY_PI*mu*radi*(1.0/4.0/h_sep + 9.0/40.0*log(1.0/h_sep)); + a_sh = 6.0*MY_PI*mu*radi*(1.0/6.0*log(1.0/h_sep)); + a_pu = 8.0*MY_PI*mu*pow(radi,3)*(3.0/160.0*log(1.0/h_sep)); + } else + a_sq = 6.0*MY_PI*mu*radi*(1.0/4.0/h_sep); + + // relative velocity at the point of closest approach + // includes fluid velocity + + vr1 = vi[0] - vj[0]; + vr2 = vi[1] - vj[1]; + vr3 = vi[2] - vj[2]; + + // normal component (vr.n)n + + vnnr = (vr1*delx + vr2*dely + vr3*delz)/r; + vn1 = vnnr*delx/r; + vn2 = vnnr*dely/r; + vn3 = vnnr*delz/r; + + // tangential component vr - (vr.n)n + + vt1 = vr1 - vn1; + vt2 = vr2 - vn2; + vt3 = vr3 - vn3; + + // force due to squeeze type motion + + fx = a_sq*vn1; + fy = a_sq*vn2; + fz = a_sq*vn3; + + // force due to all shear kind of motions + + if (FLAGLOG) { + fx = fx + a_sh*vt1; + fy = fy + a_sh*vt2; + fz = fz + a_sh*vt3; + } + + // scale forces for appropriate units + + fx *= vxmu2f; + fy *= vxmu2f; + fz *= vxmu2f; + + // add to total force + + f[i][0] -= fx; + f[i][1] -= fy; + f[i][2] -= fz; + + if (NEWTON_PAIR || j < nlocal) { + f[j][0] += fx; + f[j][1] += fy; + f[j][2] += fz; + } + + // torque due to this force + + if (FLAGLOG) { + tx = xl[1]*fz - xl[2]*fy; + ty = xl[2]*fx - xl[0]*fz; + tz = xl[0]*fy - xl[1]*fx; + + torque[i][0] -= vxmu2f*tx; + torque[i][1] -= vxmu2f*ty; + torque[i][2] -= vxmu2f*tz; + + if (NEWTON_PAIR || j < nlocal) { + torque[j][0] -= vxmu2f*tx; + torque[j][1] -= vxmu2f*ty; + torque[j][2] -= vxmu2f*tz; + } + + // torque due to a_pu + + wdotn = ((wi[0]-wj[0])*delx + (wi[1]-wj[1])*dely + + (wi[2]-wj[2])*delz)/r; + wt1 = (wi[0]-wj[0]) - wdotn*delx/r; + wt2 = (wi[1]-wj[1]) - wdotn*dely/r; + wt3 = (wi[2]-wj[2]) - wdotn*delz/r; + + tx = a_pu*wt1; + ty = a_pu*wt2; + tz = a_pu*wt3; + + torque[i][0] -= vxmu2f*tx; + torque[i][1] -= vxmu2f*ty; + torque[i][2] -= vxmu2f*tz; + + if (NEWTON_PAIR || j < nlocal) { + torque[j][0] += vxmu2f*tx; + torque[j][1] += vxmu2f*ty; + torque[j][2] += vxmu2f*tz; + } + } + + if (EVFLAG) ev_tally_xyz(i,j,nlocal,NEWTON_PAIR, + 0.0,0.0,-fx,-fy,-fz,delx,dely,delz); + } + } + } + + // restore streaming component of velocity, omega, angmom + + if (shearing) { + double *h_rate = domain->h_rate; + double *h_ratelo = domain->h_ratelo; + + for (ii = iifrom; ii < iito; ii++) { + i = ilist[ii]; + itype = type[i]; + radi = radius[i]; + + domain->x2lamda(x[i],lamda); + vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] + + h_rate[4]*lamda[2] + h_ratelo[0]; + vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1]; + vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2]; + v[i][0] += vstream[0]; + v[i][1] += vstream[1]; + v[i][2] += vstream[2]; + + omega[i][0] -= 0.5*h_rate[3]; + omega[i][1] += 0.5*h_rate[4]; + omega[i][2] -= 0.5*h_rate[5]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLubricateOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLubricate::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/USER-OMP/pair_lubricate_omp.h new file mode 100644 index 0000000000..045421e566 --- /dev/null +++ b/src/USER-OMP/pair_lubricate_omp.h @@ -0,0 +1,49 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lubricate/omp,PairLubricateOMP) + +#else + +#ifndef LMP_PAIR_LUBRICATE_OMP_H +#define LMP_PAIR_LUBRICATE_OMP_H + +#include "pair_lubricate.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLubricateOMP : public PairLubricate, public ThrOMP { + + public: + PairLubricateOMP(class LAMMPS *); + virtual ~PairLubricateOMP(); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp new file mode 100644 index 0000000000..888b01f679 --- /dev/null +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -0,0 +1,418 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_lubricate_poly_omp.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" +#include "random_mars.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairLubricatePolyOMP::PairLubricatePolyOMP(LAMMPS *lmp) : + PairLubricatePoly(lmp), ThrOMP(lmp, THR_PAIR) +{ + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairLubricatePolyOMP::~PairLubricatePolyOMP() +{} + +/* ---------------------------------------------------------------------- */ + +void PairLubricatePolyOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (flaglog) { + if (shearing) { + if (evflag) + eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (evflag) + eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (shearing) { + if (evflag) + eval<0,1,1>(ifrom, ito, thr); + else eval<0,1,0>(ifrom, ito, thr); + } else { + if (evflag) + eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + } + + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairLubricatePolyOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz; + double rsq,r,h_sep,beta0,beta1,radi,radj; + double vr1,vr2,vr3,vnnr,vn1,vn2,vn3; + double vt1,vt2,vt3,wt1,wt2,wt3,wdotn; + double vRS0; + double vi[3],vj[3],wi[3],wj[3],xl[3],jl[3]; + double a_sq,a_sh,a_pu; + int *ilist,*jlist,*numneigh,**firstneigh; + double lamda[3],vstream[3]; + + double vxmu2f = force->vxmu2f; + + double * const * const x = atom->x; + double * const * const v = atom->v; + double * const * const f = thr->get_f(); + double * const * const omega = atom->omega; + double * const * const torque = thr->get_torque(); + const double * const radius = atom->radius; + const int * const type = atom->type; + const int nlocal = atom->nlocal; + + int overlaps = 0; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // subtract streaming component of velocity, omega, angmom + // assume fluid streaming velocity = box deformation rate + // vstream = (ux,uy,uz) + // ux = h_rate[0]*x + h_rate[5]*y + h_rate[4]*z + // uy = h_rate[1]*y + h_rate[3]*z + // uz = h_rate[2]*z + // omega_new = omega - curl(vstream)/2 + // angmom_new = angmom - I*curl(vstream)/2 + // Ef = (grad(vstream) + (grad(vstream))^T) / 2 + + if (shearing) { + double *h_rate = domain->h_rate; + double *h_ratelo = domain->h_ratelo; + + for (ii = iifrom; ii < iito; ii++) { + i = ilist[ii]; + itype = type[i]; + radi = radius[i]; + domain->x2lamda(x[i],lamda); + vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] + + h_rate[4]*lamda[2] + h_ratelo[0]; + vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1]; + vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2]; + v[i][0] -= vstream[0]; + v[i][1] -= vstream[1]; + v[i][2] -= vstream[2]; + + omega[i][0] += 0.5*h_rate[3]; + omega[i][1] -= 0.5*h_rate[4]; + omega[i][2] += 0.5*h_rate[5]; + } + + // set Ef from h_rate in strain units + + Ef[0][0] = h_rate[0]/domain->xprd; + Ef[1][1] = h_rate[1]/domain->yprd; + Ef[2][2] = h_rate[2]/domain->zprd; + Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/domain->yprd; + Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/domain->zprd; + Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/domain->zprd; + + // copy updated omega to the ghost particles + // no need to do this if not shearing since comm->ghost_velocity is set + + sync_threads(); + comm->forward_comm_pair(this); + } + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + radi = radius[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // angular velocity + + wi[0] = omega[i][0]; + wi[1] = omega[i][1]; + wi[2] = omega[i][2]; + + // FLD contribution to force and torque due to isotropic terms + // FLD contribution to stress from isotropic RS0 + + if (flagfld) { + f[i][0] -= vxmu2f*R0*radi*v[i][0]; + f[i][1] -= vxmu2f*R0*radi*v[i][1]; + f[i][2] -= vxmu2f*R0*radi*v[i][2]; + const double rad3 = radi*radi*radi; + torque[i][0] -= vxmu2f*RT0*rad3*wi[0]; + torque[i][1] -= vxmu2f*RT0*rad3*wi[1]; + torque[i][2] -= vxmu2f*RT0*rad3*wi[2]; + + if (SHEARING && vflag_either) { + vRS0 = -vxmu2f * RS0*rad3; + v_tally_tensor(i,i,nlocal,/* newton_pair */ 0, + vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2], + vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]); + } + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + radj = atom->radius[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + + // angular momentum = I*omega = 2/5 * M*R^2 * omega + + wj[0] = omega[j][0]; + wj[1] = omega[j][1]; + wj[2] = omega[j][2]; + + // xl = point of closest approach on particle i from its center + + xl[0] = -delx/r*radi; + xl[1] = -dely/r*radi; + xl[2] = -delz/r*radi; + jl[0] = -delx/r*radj; + jl[1] = -dely/r*radj; + jl[2] = -delz/r*radj; + + // velocity at the point of closest approach on both particles + // v = v + omega_cross_xl - Ef.xl + + // particle i + + vi[0] = v[i][0] + (wi[1]*xl[2] - wi[2]*xl[1]) + - (Ef[0][0]*xl[0] + Ef[0][1]*xl[1] + Ef[0][2]*xl[2]); + + vi[1] = v[i][1] + (wi[2]*xl[0] - wi[0]*xl[2]) + - (Ef[1][0]*xl[0] + Ef[1][1]*xl[1] + Ef[1][2]*xl[2]); + + vi[2] = v[i][2] + (wi[0]*xl[1] - wi[1]*xl[0]) + - (Ef[2][0]*xl[0] + Ef[2][1]*xl[1] + Ef[2][2]*xl[2]); + + // particle j + + vj[0] = v[j][0] - (wj[1]*jl[2] - wj[2]*jl[1]) + + (Ef[0][0]*jl[0] + Ef[0][1]*jl[1] + Ef[0][2]*jl[2]); + + vj[1] = v[j][1] - (wj[2]*jl[0] - wj[0]*jl[2]) + + (Ef[1][0]*jl[0] + Ef[1][1]*jl[1] + Ef[1][2]*jl[2]); + + vj[2] = v[j][2] - (wj[0]*jl[1] - wj[1]*jl[0]) + + (Ef[2][0]*jl[0] + Ef[2][1]*jl[1] + Ef[2][2]*jl[2]); + + // scalar resistances XA and YA + + h_sep = r - radi-radj; + + // check for overlaps + + if (h_sep < 0.0) overlaps++; + + // if less than the minimum gap use the minimum gap instead + + if (r < cut_inner[itype][jtype]) + h_sep = cut_inner[itype][jtype] - radi-radj; + + // scale h_sep by radi + + h_sep = h_sep/radi; + beta0 = radj/radi; + beta1 = 1.0 + beta0; + + // scalar resistances + + if (FLAGLOG) { + a_sq = beta0*beta0/beta1/beta1/h_sep + + (1.0+7.0*beta0+beta0*beta0)/5.0/pow(beta1,3)*log(1.0/h_sep); + a_sq += (1.0+18.0*beta0-29.0*beta0*beta0+18.0 * + pow(beta0,3)+pow(beta0,4))/21.0/pow(beta1,4) * + h_sep*log(1.0/h_sep); + a_sq *= 6.0*MY_PI*mu*radi; + a_sh = 4.0*beta0*(2.0+beta0+2.0*beta0*beta0)/15.0/pow(beta1,3) * + log(1.0/h_sep); + a_sh += 4.0*(16.0-45.0*beta0+58.0*beta0*beta0-45.0*pow(beta0,3) + + 16.0*pow(beta0,4))/375.0/pow(beta1,4) * + h_sep*log(1.0/h_sep); + a_sh *= 6.0*MY_PI*mu*radi; + a_pu = beta0*(4.0+beta0)/10.0/beta1/beta1*log(1.0/h_sep); + a_pu += (32.0-33.0*beta0+83.0*beta0*beta0+43.0 * + pow(beta0,3))/250.0/pow(beta1,3)*h_sep*log(1.0/h_sep); + a_pu *= 8.0*MY_PI*mu*pow(radi,3); + } else a_sq = 6.0*MY_PI*mu*radi*(beta0*beta0/beta1/beta1/h_sep); + + // relative velocity at the point of closest approach + // includes fluid velocity + + vr1 = vi[0] - vj[0]; + vr2 = vi[1] - vj[1]; + vr3 = vi[2] - vj[2]; + + // normal component (vr.n)n + + vnnr = (vr1*delx + vr2*dely + vr3*delz)/r; + vn1 = vnnr*delx/r; + vn2 = vnnr*dely/r; + vn3 = vnnr*delz/r; + + // tangential component vr - (vr.n)n + + vt1 = vr1 - vn1; + vt2 = vr2 - vn2; + vt3 = vr3 - vn3; + + // force due to squeeze type motion + + fx = a_sq*vn1; + fy = a_sq*vn2; + fz = a_sq*vn3; + + // force due to all shear kind of motions + + if (FLAGLOG) { + fx = fx + a_sh*vt1; + fy = fy + a_sh*vt2; + fz = fz + a_sh*vt3; + } + + // scale forces for appropriate units + + fx *= vxmu2f; + fy *= vxmu2f; + fz *= vxmu2f; + + // add to total force + + f[i][0] -= fx; + f[i][1] -= fy; + f[i][2] -= fz; + + // torque due to this force + + if (FLAGLOG) { + tx = xl[1]*fz - xl[2]*fy; + ty = xl[2]*fx - xl[0]*fz; + tz = xl[0]*fy - xl[1]*fx; + + torque[i][0] -= vxmu2f*tx; + torque[i][1] -= vxmu2f*ty; + torque[i][2] -= vxmu2f*tz; + + // torque due to a_pu + + wdotn = ((wi[0]-wj[0])*delx + (wi[1]-wj[1])*dely + + (wi[2]-wj[2])*delz)/r; + wt1 = (wi[0]-wj[0]) - wdotn*delx/r; + wt2 = (wi[1]-wj[1]) - wdotn*dely/r; + wt3 = (wi[2]-wj[2]) - wdotn*delz/r; + + tx = a_pu*wt1; + ty = a_pu*wt2; + tz = a_pu*wt3; + + torque[i][0] -= vxmu2f*tx; + torque[i][1] -= vxmu2f*ty; + torque[i][2] -= vxmu2f*tz; + + } + + if (EVFLAG) ev_tally_xyz(i,nlocal,nlocal, /* newton_pair */ 0, + 0.0,0.0,-fx,-fy,-fz,delx,dely,delz); + } + } + } + + // restore streaming component of velocity, omega, angmom + + if (SHEARING) { + double *h_rate = domain->h_rate; + double *h_ratelo = domain->h_ratelo; + + for (ii = iifrom; ii < iito; ii++) { + i = ilist[ii]; + itype = type[i]; + radi = radius[i]; + + domain->x2lamda(x[i],lamda); + vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] + + h_rate[4]*lamda[2] + h_ratelo[0]; + vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1]; + vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2]; + v[i][0] += vstream[0]; + v[i][1] += vstream[1]; + v[i][2] += vstream[2]; + + omega[i][0] -= 0.5*h_rate[3]; + omega[i][1] += 0.5*h_rate[4]; + omega[i][2] -= 0.5*h_rate[5]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLubricatePolyOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLubricatePoly::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/USER-OMP/pair_lubricate_poly_omp.h new file mode 100644 index 0000000000..8e44d94093 --- /dev/null +++ b/src/USER-OMP/pair_lubricate_poly_omp.h @@ -0,0 +1,49 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lubricate/poly/omp,PairLubricateOMP) + +#else + +#ifndef LMP_PAIR_LUBRICATE_POLY_OMP_H +#define LMP_PAIR_LUBRICATE_POLY_OMP_H + +#include "pair_lubricate_poly.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLubricatePolyOMP : public PairLubricatePoly, public ThrOMP { + + public: + PairLubricatePolyOMP(class LAMMPS *); + virtual ~PairLubricatePolyOMP(); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp new file mode 100644 index 0000000000..d89c7d4358 --- /dev/null +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -0,0 +1,517 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pppm_cg_omp.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "memory.h" +#include "math_const.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALLQ 0.00001 +#if defined(FFT_SINGLE) +#define ZEROF 0.0f +#else +#define ZEROF 0.0 +#endif + +#define EPS_HOC 1.0e-7 + +/* ---------------------------------------------------------------------- */ + +PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp, int narg, char **arg) : + PPPMCG(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +{ +} + +/* ---------------------------------------------------------------------- + allocate memory that depends on # of K-vectors and order +------------------------------------------------------------------------- */ + +void PPPMCGOMP::allocate() +{ + PPPMCG::allocate(); + + const int nthreads = comm->nthreads; + +#if defined(_OPENMP) +#pragma omp parallel default(none) +#endif + { +#if defined(_OPENMP) + const int tid = omp_get_thread_num(); +#else + const int tid = 0; +#endif + + FFT_SCALAR **rho1d_thr; + memory->create2d_offset(rho1d_thr,3,-order/2,order/2,"pppm:rho1d_thr"); + ThrData *thr = fix->get_thr(tid); + thr->init_pppm(static_cast(rho1d_thr)); + } + + const int nzend = (nzhi_out-nzlo_out+1)*nthreads + nzlo_out -1; + + // reallocate density brick, so it fits our needs + memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out); + memory->create3d_offset(density_brick,nzlo_out,nzend,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:density_brick"); +} + +// NOTE: special version of reduce_data for FFT_SCALAR data type. +// reduce per thread data into the first part of the data +// array that is used for the non-threaded parts and reset +// the temporary storage to 0.0. this routine depends on +// multi-dimensional arrays like force stored in this order +// x1,y1,z1,x2,y2,z2,... +// we need to post a barrier to wait until all threads are done +// writing to the array. +static void data_reduce_fft(FFT_SCALAR *dall, int nall, int nthreads, int ndim, int tid) +{ +#if defined(_OPENMP) + // NOOP in non-threaded execution. + if (nthreads == 1) return; +#pragma omp barrier + { + const int nvals = ndim*nall; + const int idelta = nvals/nthreads + 1; + const int ifrom = tid*idelta; + const int ito = ((ifrom + idelta) > nvals) ? nvals : (ifrom + idelta); + + // this if protects against having more threads than atoms + if (ifrom < nall) { + for (int m = ifrom; m < ito; ++m) { + for (int n = 1; n < nthreads; ++n) { + dall[m] += dall[n*nvals + m]; + dall[n*nvals + m] = 0.0; + } + } + } + } +#else + // NOOP in non-threaded execution. + return; +#endif +} + +/* ---------------------------------------------------------------------- + free memory that depends on # of K-vectors and order +------------------------------------------------------------------------- */ + +void PPPMCGOMP::deallocate() +{ + PPPMCG::deallocate(); + for (int i=0; i < comm->nthreads; ++i) { + ThrData * thr = fix->get_thr(i); + FFT_SCALAR ** rho1d_thr = static_cast(thr->get_rho1d()); + memory->destroy2d_offset(rho1d_thr,-order/2); + } +} + +/* ---------------------------------------------------------------------- + adjust PPPMCG coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void PPPMCGOMP::setup() +{ + int i,j,k,n; + double *prd; + + // volume-dependent factors + // adjust z dimension for 2d slab PPPM + // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0 + + if (triclinic == 0) prd = domain->prd; + else prd = domain->prd_lamda; + + const double xprd = prd[0]; + const double yprd = prd[1]; + const double zprd = prd[2]; + const double zprd_slab = zprd*slab_volfactor; + volume = xprd * yprd * zprd_slab; + + delxinv = nx_pppm/xprd; + delyinv = ny_pppm/yprd; + delzinv = nz_pppm/zprd_slab; + + delvolinv = delxinv*delyinv*delzinv; + + const double unitkx = (2.0*MY_PI/xprd); + const double unitky = (2.0*MY_PI/yprd); + const double unitkz = (2.0*MY_PI/zprd_slab); + + // fkx,fky,fkz for my FFT grid pts + + double per; + + for (i = nxlo_fft; i <= nxhi_fft; i++) { + per = i - nx_pppm*(2*i/nx_pppm); + fkx[i] = unitkx*per; + } + + for (i = nylo_fft; i <= nyhi_fft; i++) { + per = i - ny_pppm*(2*i/ny_pppm); + fky[i] = unitky*per; + } + + for (i = nzlo_fft; i <= nzhi_fft; i++) { + per = i - nz_pppm*(2*i/nz_pppm); + fkz[i] = unitkz*per; + } + + // virial coefficients + + double sqk,vterm; + + n = 0; + for (k = nzlo_fft; k <= nzhi_fft; k++) { + for (j = nylo_fft; j <= nyhi_fft; j++) { + for (i = nxlo_fft; i <= nxhi_fft; i++) { + sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k]; + if (sqk == 0.0) { + vg[n][0] = 0.0; + vg[n][1] = 0.0; + vg[n][2] = 0.0; + vg[n][3] = 0.0; + vg[n][4] = 0.0; + vg[n][5] = 0.0; + } else { + vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald)); + vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i]; + vg[n][1] = 1.0 + vterm*fky[j]*fky[j]; + vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k]; + vg[n][3] = vterm*fkx[i]*fky[j]; + vg[n][4] = vterm*fkx[i]*fkz[k]; + vg[n][5] = vterm*fky[j]*fkz[k]; + } + n++; + } + } + } + + // modified (Hockney-Eastwood) Coulomb Green's function + + const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) * + pow(-log(EPS_HOC),0.25)); + const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) * + pow(-log(EPS_HOC),0.25)); + const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) * + pow(-log(EPS_HOC),0.25)); + + const double form = 1.0; + +#if defined(_OPENMP) +#pragma omp parallel default(none) +#endif + { + int tid,nn,nnfrom,nnto,nx,ny,nz,k,l,m; + double snx,sny,snz,sqk; + double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz; + double sum1,dot1,dot2; + double numerator,denominator; + const double gew2 = -4.0*g_ewald*g_ewald; + + const int nnx = nxhi_fft-nxlo_fft+1; + const int nny = nyhi_fft-nylo_fft+1; + + loop_setup_thr(nnfrom, nnto, tid, nfft, comm->nthreads); + + for (m = nzlo_fft; m <= nzhi_fft; m++) { + + const double fkzm = fkz[m]; + snz = sin(0.5*fkzm*zprd_slab/nz_pppm); + snz *= snz; + + for (l = nylo_fft; l <= nyhi_fft; l++) { + const double fkyl = fky[l]; + sny = sin(0.5*fkyl*yprd/ny_pppm); + sny *= sny; + + for (k = nxlo_fft; k <= nxhi_fft; k++) { + + /* only compute the part designated to this thread */ + nn = k-nxlo_fft + nnx*(l-nylo_fft + nny*(m-nzlo_fft)); + if ((nn < nnfrom) || (nn >=nnto)) continue; + + const double fkxk = fkx[k]; + snx = sin(0.5*fkxk*xprd/nx_pppm); + snx *= snx; + + sqk = fkxk*fkxk + fkyl*fkyl + fkzm*fkzm; + + if (sqk != 0.0) { + numerator = form*MY_4PI/sqk; + denominator = gf_denom(snx,sny,snz); + sum1 = 0.0; + for (nx = -nbx; nx <= nbx; nx++) { + qx = fkxk + unitkx*nx_pppm*nx; + sx = exp(qx*qx/gew2); + wx = 1.0; + argx = 0.5*qx*xprd/nx_pppm; + if (argx != 0.0) wx = pow(sin(argx)/argx,order); + wx *=wx; + + for (ny = -nby; ny <= nby; ny++) { + qy = fkyl + unitky*ny_pppm*ny; + sy = exp(qy*qy/gew2); + wy = 1.0; + argy = 0.5*qy*yprd/ny_pppm; + if (argy != 0.0) wy = pow(sin(argy)/argy,order); + wy *= wy; + + for (nz = -nbz; nz <= nbz; nz++) { + qz = fkzm + unitkz*nz_pppm*nz; + sz = exp(qz*qz/gew2); + wz = 1.0; + argz = 0.5*qz*zprd_slab/nz_pppm; + if (argz != 0.0) wz = pow(sin(argz)/argz,order); + wz *= wz; + + dot1 = fkxk*qx + fkyl*qy + fkzm*qz; + dot2 = qx*qx+qy*qy+qz*qz; + sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz; + } + } + } + greensfn[nn] = numerator*sum1/denominator; + } else greensfn[nn] = 0.0; + } + } + } + } +} + +/* ---------------------------------------------------------------------- + run the regular toplevel compute method from plain PPPPMCG + which will have individual methods replaced by our threaded + versions and then call the obligatory force reduction. +------------------------------------------------------------------------- */ + +void PPPMCGOMP::compute(int eflag, int vflag) +{ + + PPPMCG::compute(eflag,vflag); + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { +#if defined(_OPENMP) + const int tid = omp_get_thread_num(); +#else + const int tid = 0; +#endif + ThrData *thr = fix->get_thr(tid); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +/* ---------------------------------------------------------------------- + create discretized "density" on section of global grid due to my particles + density(x,y,z) = charge "density" at grid points of my 3d brick + (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts) + in global grid +------------------------------------------------------------------------- */ + +void PPPMCGOMP::make_rho() +{ + const double * const q = atom->q; + const double * const * const x = atom->x; + const int nthreads = comm->nthreads; + +#if defined(_OPENMP) +#pragma omp parallel default(none) + { + // each thread works on a fixed chunk of atoms. + const int tid = omp_get_thread_num(); + const int inum = num_charged; + const int idelta = 1 + inum/nthreads; + const int ifrom = tid*idelta; + const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta; +#else + const int tid = 0; + const int ifrom = 0; + const int ito = num_charged; +#endif + + int i,j,l,m,n,nx,ny,nz,mx,my,mz; + FFT_SCALAR dx,dy,dz,x0,y0,z0; + + // set up clear 3d density array + const int nzoffs = (nzhi_out-nzlo_out+1)*tid; + FFT_SCALAR * const * const * const db = &(density_brick[nzoffs]); + memset(&(db[nzlo_out][nylo_out][nxlo_out]),0,ngrid*sizeof(FFT_SCALAR)); + + ThrData *thr = fix->get_thr(tid); + FFT_SCALAR * const * const r1d = static_cast(thr->get_rho1d()); + + // loop over my charges, add their contribution to nearby grid points + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + + // this if protects against having more threads than charged local atoms + if (ifrom < num_charged) { + for (j = ifrom; j < ito; j++) { + i = is_charged[j]; + + nx = part2grid[i][0]; + ny = part2grid[i][1]; + nz = part2grid[i][2]; + dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv; + dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv; + dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv; + + compute_rho1d_thr(r1d,dx,dy,dz); + + z0 = delvolinv * q[i]; + for (n = nlower; n <= nupper; n++) { + mz = n+nz; + y0 = z0*r1d[2][n]; + for (m = nlower; m <= nupper; m++) { + my = m+ny; + x0 = y0*r1d[1][m]; + for (l = nlower; l <= nupper; l++) { + mx = l+nx; + db[mz][my][mx] += x0*r1d[0][l]; + } + } + } + } + } +#if defined(_OPENMP) + // reduce 3d density array + if (nthreads > 1) { + data_reduce_fft(&(density_brick[nzlo_out][nylo_out][nxlo_out]),ngrid,nthreads,1,tid); + } + } +#endif +} + +/* ---------------------------------------------------------------------- + interpolate from grid to get electric field & force on my particles +------------------------------------------------------------------------- */ + +void PPPMCGOMP::fieldforce() +{ + // loop over my charges, interpolate electric field from nearby grid points + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + // ek = 3 components of E-field on particle + + const double * const q = atom->q; + const double * const * const x = atom->x; + const int nthreads = comm->nthreads; + const double qqrd2e = force->qqrd2e; + +#if defined(_OPENMP) +#pragma omp parallel default(none) + { + // each thread works on a fixed chunk of atoms. + const int tid = omp_get_thread_num(); + const int inum = num_charged; + const int idelta = 1 + inum/nthreads; + const int ifrom = tid*idelta; + const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta; +#else + const int ifrom = 0; + const int ito = num_charged; + const int tid = 0; +#endif + ThrData *thr = fix->get_thr(tid); + double * const * const f = thr->get_f(); + FFT_SCALAR * const * const r1d = static_cast(thr->get_rho1d()); + + int i,j,l,m,n,nx,ny,nz,mx,my,mz; + FFT_SCALAR dx,dy,dz,x0,y0,z0; + FFT_SCALAR ekx,eky,ekz; + + // this if protects against having more threads than charged local atoms + if (ifrom < num_charged) { + for (j = ifrom; j < ito; j++) { + i = is_charged[j]; + + nx = part2grid[i][0]; + ny = part2grid[i][1]; + nz = part2grid[i][2]; + dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv; + dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv; + dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv; + + compute_rho1d_thr(r1d,dx,dy,dz); + + ekx = eky = ekz = ZEROF; + for (n = nlower; n <= nupper; n++) { + mz = n+nz; + z0 = r1d[2][n]; + for (m = nlower; m <= nupper; m++) { + my = m+ny; + y0 = z0*r1d[1][m]; + for (l = nlower; l <= nupper; l++) { + mx = l+nx; + x0 = y0*r1d[0][l]; + ekx -= x0*vdx_brick[mz][my][mx]; + eky -= x0*vdy_brick[mz][my][mx]; + ekz -= x0*vdz_brick[mz][my][mx]; + } + } + } + + // convert E-field to force + const double qfactor = qqrd2e*scale*q[i]; + f[i][0] += qfactor*ekx; + f[i][1] += qfactor*eky; + f[i][2] += qfactor*ekz; + } + } +#if defined(_OPENMP) + } +#endif +} + +/* ---------------------------------------------------------------------- + charge assignment into rho1d + dx,dy,dz = distance of particle from "lower left" grid point +------------------------------------------------------------------------- */ +void PPPMCGOMP::compute_rho1d_thr(FFT_SCALAR * const * const r1d, const FFT_SCALAR &dx, + const FFT_SCALAR &dy, const FFT_SCALAR &dz) +{ + int k,l; + FFT_SCALAR r1,r2,r3; + + for (k = (1-order)/2; k <= order/2; k++) { + r1 = r2 = r3 = ZEROF; + + for (l = order-1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1*dx; + r2 = rho_coeff[l][k] + r2*dy; + r3 = rho_coeff[l][k] + r3*dz; + } + r1d[0][k] = r1; + r1d[1][k] = r2; + r1d[2][k] = r3; + } +} + diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h new file mode 100644 index 0000000000..4c32630271 --- /dev/null +++ b/src/USER-OMP/pppm_cg_omp.h @@ -0,0 +1,51 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +KSpaceStyle(pppm/cg/omp,PPPMCGOMP) + +#else + +#ifndef LMP_PPPM_CG_OMP_H +#define LMP_PPPM_CG_OMP_H + +#include "pppm_cg.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + + class PPPMCGOMP : public PPPMCG, public ThrOMP { + public: + PPPMCGOMP(class LAMMPS *, int, char **); + virtual void compute(int, int); + virtual void setup(); + virtual ~PPPMCGOMP () {}; + + protected: + virtual void allocate(); + virtual void deallocate(); + virtual void fieldforce(); + virtual void make_rho(); + + void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, + const FFT_SCALAR &, const FFT_SCALAR &); +// void compute_rho_coeff(); +// void slabcorr(int); + +}; + +} + +#endif +#endif From a9f695113b108248daecbcffc709782a951d7202 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 15:25:06 +0000 Subject: [PATCH 03/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7467 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/pair_reax_c.cpp | 2 +- src/USER-REAXC/pair_reax_c.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index a83ee1b5cc..f67100d789 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -763,7 +763,7 @@ void PairReaxC::read_reax_forces() /* ---------------------------------------------------------------------- */ -void *PairReaxC::extract(char *str, int &dim) +void *PairReaxC::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"chi") == 0 && chi) { diff --git a/src/USER-REAXC/pair_reax_c.h b/src/USER-REAXC/pair_reax_c.h index 8fd14f6053..cfd9e35937 100644 --- a/src/USER-REAXC/pair_reax_c.h +++ b/src/USER-REAXC/pair_reax_c.h @@ -44,7 +44,7 @@ class PairReaxC : public Pair { void coeff(int, char **); void init_style(); double init_one(int, int); - void *extract(char *, int &); + void *extract(const char *, int &); int fixbond_flag, fixspecies_flag; control_params *control; From 46d332f7119864129db7a788103f6f9f7d17604d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 15:28:00 +0000 Subject: [PATCH 04/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7468 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index cb03811359..abdad986fa 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "7 Jan 2012" +#define LAMMPS_VERSION "8 Jan 2012" From 75a49712c772be25fc11f9a80b1bb1d7bac95754 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 16:19:08 +0000 Subject: [PATCH 05/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7470 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/neigh_derive.cpp | 8 +++--- src/neigh_respa.cpp | 60 ++++++++++++++++++++++++-------------------- 2 files changed, 37 insertions(+), 31 deletions(-) diff --git a/src/neigh_derive.cpp b/src/neigh_derive.cpp index d8e3c3edfb..7c83088b82 100644 --- a/src/neigh_derive.cpp +++ b/src/neigh_derive.cpp @@ -470,15 +470,15 @@ void Neighbor::skip_from_respa(NeighList *list) firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; npnt_inner += n_inner; - if (npnt_inner >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_inner > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; npnt_middle += n_middle; - if (npnt_middle >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_middle > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } } diff --git a/src/neigh_respa.cpp b/src/neigh_respa.cpp index 0af9eeec7a..c71d3c583a 100644 --- a/src/neigh_respa.cpp +++ b/src/neigh_respa.cpp @@ -32,8 +32,6 @@ void Neighbor::respa_nsq_no_newton(NeighList *list) double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *neighptr,*neighptr_inner,*neighptr_middle; - int which = 0; - // loop over each atom, storing neighbors int **special = atom->special; @@ -82,6 +80,8 @@ void Neighbor::respa_nsq_no_newton(NeighList *list) int npage_middle = 0; int npnt_middle = 0; + int which = 0; + for (i = 0; i < nlocal; i++) { if (pgsize - npnt < oneatom) { @@ -159,16 +159,16 @@ void Neighbor::respa_nsq_no_newton(NeighList *list) firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; npnt_inner += n_inner; - if (npnt_inner >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_inner > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; npnt_middle += n_middle; - if (npnt_middle >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_middle > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } inum++; @@ -189,7 +189,7 @@ void Neighbor::respa_nsq_no_newton(NeighList *list) void Neighbor::respa_nsq_newton(NeighList *list) { - int i,j,n,itype,jtype,itag,jtag,which,n_inner,n_middle,bitmask; + int i,j,n,itype,jtype,itag,jtag,n_inner,n_middle,bitmask; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *neighptr,*neighptr_inner,*neighptr_middle; @@ -241,6 +241,8 @@ void Neighbor::respa_nsq_newton(NeighList *list) int npage_middle = 0; int npnt_middle = 0; + int which = 0; + for (i = 0; i < nlocal; i++) { if (pgsize - npnt < oneatom) { @@ -336,16 +338,16 @@ void Neighbor::respa_nsq_newton(NeighList *list) firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; npnt_inner += n_inner; - if (npnt_inner >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_inner > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; npnt_middle += n_middle; - if (npnt_middle >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_middle > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } inum++; @@ -366,7 +368,7 @@ void Neighbor::respa_nsq_newton(NeighList *list) void Neighbor::respa_bin_no_newton(NeighList *list) { - int i,j,k,n,itype,jtype,ibin,which,n_inner,n_middle; + int i,j,k,n,itype,jtype,ibin,n_inner,n_middle; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *neighptr,*neighptr_inner,*neighptr_middle; @@ -420,6 +422,8 @@ void Neighbor::respa_bin_no_newton(NeighList *list) int npage_middle = 0; int npnt_middle = 0; + int which = 0; + for (i = 0; i < nlocal; i++) { if (pgsize - npnt < oneatom) { @@ -506,16 +510,16 @@ void Neighbor::respa_bin_no_newton(NeighList *list) firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; npnt_inner += n_inner; - if (npnt_inner >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_inner > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; npnt_middle += n_middle; - if (npnt_middle >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_middle > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } inum++; @@ -539,8 +543,6 @@ void Neighbor::respa_bin_newton(NeighList *list) double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *neighptr,*neighptr_inner,*neighptr_middle; - int which = 0; - // bin local & ghost atoms bin_atoms(); @@ -591,6 +593,8 @@ void Neighbor::respa_bin_newton(NeighList *list) int npage_middle = 0; int npnt_middle = 0; + int which = 0; + for (i = 0; i < nlocal; i++) { if (pgsize - npnt < oneatom) { @@ -713,16 +717,16 @@ void Neighbor::respa_bin_newton(NeighList *list) firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; npnt_inner += n_inner; - if (npnt_inner >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_inner > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; npnt_middle += n_middle; - if (npnt_middle >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_middle > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } inum++; @@ -742,7 +746,7 @@ void Neighbor::respa_bin_newton(NeighList *list) void Neighbor::respa_bin_newton_tri(NeighList *list) { - int i,j,k,n,itype,jtype,ibin,which,n_inner,n_middle; + int i,j,k,n,itype,jtype,ibin,n_inner,n_middle; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *neighptr,*neighptr_inner,*neighptr_middle; @@ -796,6 +800,8 @@ void Neighbor::respa_bin_newton_tri(NeighList *list) int npage_middle = 0; int npnt_middle = 0; + int which = 0; + for (i = 0; i < nlocal; i++) { if (pgsize - npnt < oneatom) { @@ -890,16 +896,16 @@ void Neighbor::respa_bin_newton_tri(NeighList *list) firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; npnt_inner += n_inner; - if (npnt_inner >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_inner > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; npnt_middle += n_middle; - if (npnt_middle >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n_middle > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } inum++; From 8c1481250b572a54812884c4b829bd3f0499482a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 17:04:58 +0000 Subject: [PATCH 06/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7471 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/image.cpp | 72 ++++++++++++++++++++++++++++++--------------------- 1 file changed, 42 insertions(+), 30 deletions(-) diff --git a/src/image.cpp b/src/image.cpp index 897ee147bc..9fa87eae93 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -37,6 +37,7 @@ using namespace MathConst; #define NCOLORS 140 #define NELEMENTS 109 #define BIG 1.0e20 +#define EPSILON 1.0e-6 enum{NUMERIC,MINVALUE,MAXVALUE}; enum{CONTINUOUS,DISCRETE,SEQUENTIAL}; @@ -164,6 +165,43 @@ void Image::view_params(double boxxlo, double boxxhi, double boxylo, camDir[1] = sin(theta)*sin(phi); camDir[2] = cos(theta); + // normalize up vector + + if (up[0] == 0.0 && up[1] == 0.0 && up[2] == 0.0) + error->all(FLERR,"Invalid image up vector"); + MathExtra::norm3(up); + + // adjust camDir by epsilon if camDir and up are parallel + // do this by tweaking view direction, not up direction + // try to insure continuous images as changing view passes thru up + // sufficient to handle common cases where theta = 0 or 180 is degenerate? + + double dot = MathExtra::dot3(up,camDir); + if (fabs(dot) > 1.0-EPSILON) { + if (theta == 0.0) { + camDir[0] = sin(EPSILON)*cos(phi); + camDir[1] = sin(EPSILON)*sin(phi); + camDir[2] = cos(EPSILON); + } else if (theta == MY_PI) { + camDir[0] = sin(theta-EPSILON)*cos(phi); + camDir[1] = sin(theta-EPSILON)*sin(phi); + camDir[2] = cos(theta-EPSILON); + } else { + camDir[0] = sin(theta+EPSILON)*cos(phi); + camDir[1] = sin(theta+EPSILON)*sin(phi); + camDir[2] = cos(theta+EPSILON); + } + } + + // camUp = camDir x (Up x camDir) + + MathExtra::cross3(up,camDir,camRight); + MathExtra::norm3(camRight); + MathExtra::cross3(camDir,camRight,camUp); + if (camUp[0] == 0.0 && camUp[1] == 0.0 && camUp[2] == 0.0) + error->all(FLERR,"Invalid image up vector"); + MathExtra::norm3(camUp); + // zdist = camera distance = function of zoom & bounding box // camPos = camera position = function of camDir and zdist @@ -182,32 +220,6 @@ void Image::view_params(double boxxlo, double boxxhi, double boxylo, camPos[1] = camDir[1] * zdist; camPos[2] = camDir[2] * zdist; - // normalize up vector - - if (up[0] == 0.0 && up[1] == 0.0 && up[2] == 0.0) - error->all(FLERR,"Invalid image up vector"); - MathExtra::norm3(up); - - // rotate up if camDir and up point in same direction - // should also check for opposite direction - // NOTE: this is not yet right for preserving view as rotate thru up - - if (camDir[0] == up[0] && camDir[1] == up[1] && camDir[2] == up[2]) { - double tmp = up[0]; - up[0] = up[1]; - up[1] = up[2]; - up[2] = tmp; - } - - // camUp = camDir x (Up x camDir) - - MathExtra::cross3(up,camDir,camRight); - MathExtra::norm3(camRight); - MathExtra::cross3(camDir,camRight,camUp); - if (camUp[0] == 0.0 && camUp[1] == 0.0 && camUp[2] == 0.0) - error->all(FLERR,"Invalid image up vector"); - MathExtra::norm3(camUp); - // light directions in terms of -camDir = z keyLightDir[0] = cos(keyLightTheta) * sin(keyLightPhi); @@ -932,13 +944,13 @@ void Image::compute_SSAO() double sy = surfaceBuffer[index * 2 + 1]; double sin_t = -sqrt(sx*sx + sy*sy); - double theta = random->uniform() * SSAOJitter; + double mytheta = random->uniform() * SSAOJitter; double ao = 0.0; for (s = 0; s < SSAOSamples; s ++) { - double hx = cos(theta); - double hy = sin(theta); - theta += delTheta; + double hx = cos(mytheta); + double hy = sin(mytheta); + mytheta += delTheta; // multiply by z cross surface tangent // so that dot (aka cos) works here From fc5482c2401c9181110a9421b754aa6b75d219ab Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 17:10:34 +0000 Subject: [PATCH 07/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7472 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index abdad986fa..78003d8d4f 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "8 Jan 2012" +#define LAMMPS_VERSION "9 Jan 2012" From 0fba6fd65816dab8097322c88ad9f4b7e87c76cc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 17:49:15 +0000 Subject: [PATCH 08/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7476 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 12 ++-- doc/Section_commands.txt | 1 + doc/pair_coeff.html | 1 + doc/pair_coeff.txt | 1 + doc/pair_lj_cut_smooth.html | 111 +++++++++++++++++++++++++++++++++ doc/pair_lj_smooth.html | 3 +- doc/pair_lj_smooth.txt | 3 +- doc/pair_lj_smooth_linear.html | 86 +++++++++++++++++++++++++ doc/pair_lj_smooth_linear.txt | 81 ++++++++++++++++++++++++ doc/pair_style.html | 1 + doc/pair_style.txt | 1 + 11 files changed, 293 insertions(+), 8 deletions(-) create mode 100644 doc/pair_lj_cut_smooth.html create mode 100644 doc/pair_lj_smooth_linear.html create mode 100644 doc/pair_lj_smooth_linear.txt diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 49dd4a7fdc..e2c38ffaea 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -426,12 +426,12 @@ potentials. Click on the style itself for a full description: lj/charmm/coul/charmm/implicitlj/charmm/coul/longlj/class2lj/class2/coul/cut lj/class2/coul/longlj/cutlj/cut/coul/cutlj/cut/coul/debye lj/cut/coul/longlj/cut/coul/long/tip4plj/expandlj/gromacs -lj/gromacs/coul/gromacslj/smoothlj96/cutlubricate -lubricate/polylubricateUlubricateU/polymeam -morseperi/lpsperi/pmbreax -reboresquaredsoftsw -tabletersofftersoff/zbltri/lj -yukawayukawa/colloid +lj/gromacs/coul/gromacslj/smoothlj/smooth/linearlj96/cut +lubricatelubricate/polylubricateUlubricateU/poly +meammorseperi/lpsperi/pmb +reaxreboresquaredsoft +swtabletersofftersoff/zbl +tri/ljyukawayukawa/colloid

These are pair styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index cd619d11fe..a976a5df28 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -664,6 +664,7 @@ potentials. Click on the style itself for a full description: "lj/gromacs"_pair_gromacs.html, "lj/gromacs/coul/gromacs"_pair_gromacs.html, "lj/smooth"_pair_lj_smooth.html, +"lj/smooth/linear"_pair_lj_smooth_linear.html, "lj96/cut"_pair_lj96.html, "lubricate"_pair_lubricate.html, "lubricate/poly"_pair_lubricate.html, diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html index 0ac1a684b6..54420db500 100644 --- a/doc/pair_coeff.html +++ b/doc/pair_coeff.html @@ -134,6 +134,7 @@ the pair_style command, and coefficients specified by the associated

  • pair_style lj/gromacs - GROMACS-style Lennard-Jones potential
  • pair_style lj/gromacs/coul/gromacs - GROMACS-style LJ and Coulombic potential
  • pair_style lj/smooth - smoothed Lennard-Jones potential +
  • pair_style lj/smooth/linear - linear smoothed Lennard-Jones potential
  • pair_style lj96/cut - Lennard-Jones 9/6 potential
  • pair_style lubricate - hydrodynamic lubrication forces
  • pair_style lubricate/poly - hydrodynamic lubrication forces with polydispersity diff --git a/doc/pair_coeff.txt b/doc/pair_coeff.txt index 1b66fe2a33..4902a8e214 100644 --- a/doc/pair_coeff.txt +++ b/doc/pair_coeff.txt @@ -131,6 +131,7 @@ the pair_style command, and coefficients specified by the associated "pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential "pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential "pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential +"pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential "pair_style lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential "pair_style lubricate"_pair_lubricate.html - hydrodynamic lubrication forces "pair_style lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity diff --git a/doc/pair_lj_cut_smooth.html b/doc/pair_lj_cut_smooth.html new file mode 100644 index 0000000000..1430313a80 --- /dev/null +++ b/doc/pair_lj_cut_smooth.html @@ -0,0 +1,111 @@ + +
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
    + + + + + + +
    + +

    pair_style lj/cut/smooth command +

    +

    pair_style lj/cut/smooth/cuda command +

    +

    pair_style lj/cut/smooth/omp command +

    +

    Syntax: +

    +
    pair_style lj/cut/smooth Rc 
+
    +
    • Rc = cutoff for lj/cut/smooth interactions (distance units) +
    +

    Examples: +

    +
    pair_style lj/cut/smooth 5.456108274435118
+pair_coeff * * 0.7242785984051078 2.598146797350056
+pair_coeff 1 1 20.0 1.3 9.0 
+
    +

    Description: +

    +

    Style lj/cut/smooth computes a LJ interaction that combines the standard +12/6 Lennard-Jones function and subtracts a linear term that includes a +cutoff distance Rc. +

    +
    +
    +

    At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0. +

    +

    The following coefficients must be defined for each pair of atoms +types via the pair_coeff command as in the examples +above, or in the data file or restart files read by the +read_data or read_restart +commands, or by mixing as described below: +

    +
    • epsilon (energy units) +
    • sigma (distance units) +
    • cutoff (distance units) +
    +

    If not specified, the global value for Rc is used. +

    +
    + +

    Styles with a cuda, gpu, omp, or opt suffix are functionally +the same as the corresponding style without the suffix. They have +been optimized to run faster, depending on your available hardware, as +discussed in Section_accelerate of the +manual. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. +

    +

    These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT +packages, respectively. They are only enabled if LAMMPS was built with +those packages. See the Making LAMMPS +section for more info. +

    +

    You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the -suffix command-line +switch when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

    See Section_accelerate of the manual for +more instructions on how to use the accelerated styles effectively. +

    +
    + +

    Mixing, shift, table, tail correction, restart, rRESPA info: +

    +

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients and +cutoff distance can be mixed. The default mix value is geometric. +See the "pair_modify" command for details. +

    +

    This pair style does not support the pair_modify shift +option for the energy of the pair interaction. +

    +

    The pair_modify table option is not relevant +for this pair style. +

    +

    This pair style does not support the pair_modify +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. +

    +

    This pair style writes its information to binary restart +files, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. +

    +

    This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +

    +
    + +

    Restrictions: none +

    +

    Related commands: +

    +

    pair_coeff +

    +

    Default: none +

    + diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html index 57af043e75..9cefda53eb 100644 --- a/doc/pair_lj_smooth.html +++ b/doc/pair_lj_smooth.html @@ -121,7 +121,8 @@ to be specified in an input script that reads a restart file.

    Related commands:

    -

    pair_coeff +

    pair_coeff, pair +lj/smooth/linear

    Default: none

    diff --git a/doc/pair_lj_smooth.txt b/doc/pair_lj_smooth.txt index a2d37902c9..65dd323a3c 100644 --- a/doc/pair_lj_smooth.txt +++ b/doc/pair_lj_smooth.txt @@ -116,6 +116,7 @@ This pair style can only be used via the {pair} keyword of the [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "pair +lj/smooth/linear"_pair_lj_smooth_linear.html [Default:] none diff --git a/doc/pair_lj_smooth_linear.html b/doc/pair_lj_smooth_linear.html new file mode 100644 index 0000000000..5a43b896d9 --- /dev/null +++ b/doc/pair_lj_smooth_linear.html @@ -0,0 +1,86 @@ + +
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
    + + + + + + +
    + +

    pair_style lj/smooth/linear command +

    +

    Syntax: +

    +
    pair_style lj/smooth/linear Rc 
+
    +
    • Rc = cutoff for lj/smooth/linear interactions (distance units) +
    +

    Examples: +

    +
    pair_style lj/smooth/linear 5.456108274435118
+pair_coeff * * 0.7242785984051078 2.598146797350056
+pair_coeff 1 1 20.0 1.3 9.0 
+
    +

    Description: +

    +

    Style lj/smooth/linear computes a LJ interaction that combines the +standard 12/6 Lennard-Jones function and subtracts a linear term that +includes the cutoff distance Rc, as in this formula: +

    +
    +
    +

    At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0. +

    +

    The following coefficients must be defined for each pair of atoms +types via the pair_coeff command as in the examples +above, or in the data file or restart files read by the +read_data or read_restart +commands, or by mixing as described below: +

    +
    • epsilon (energy units) +
    • sigma (distance units) +
    • cutoff (distance units) +
    +

    The last coefficient is optional. If not specified, the global value +for Rc is used. +

    +
    + +

    Mixing, shift, table, tail correction, restart, rRESPA info: +

    +

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance can be mixed. The default mix value is geometric. +See the "pair_modify" command for details. +

    +

    This pair style does not support the pair_modify +shift option for the energy of the pair interaction. +

    +

    The pair_modify table option is not relevant for +this pair style. +

    +

    This pair style does not support the pair_modify +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. +

    +

    This pair style writes its information to binary restart +files, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. +

    +

    This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +

    +
    + +

    Restrictions: none +

    +

    Related commands: +

    +

    pair_coeff, pair lj/smooth +

    +

    Default: none +

    + diff --git a/doc/pair_lj_smooth_linear.txt b/doc/pair_lj_smooth_linear.txt new file mode 100644 index 0000000000..81899d8a5a --- /dev/null +++ b/doc/pair_lj_smooth_linear.txt @@ -0,0 +1,81 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style lj/smooth/linear command :h3 + +[Syntax:] + +pair_style lj/smooth/linear Rc :pre + +Rc = cutoff for lj/smooth/linear interactions (distance units) :ul + +[Examples:] + +pair_style lj/smooth/linear 5.456108274435118 +pair_coeff * * 0.7242785984051078 2.598146797350056 +pair_coeff 1 1 20.0 1.3 9.0 :pre + +[Description:] + +Style {lj/smooth/linear} computes a LJ interaction that combines the +standard 12/6 Lennard-Jones function and subtracts a linear term that +includes the cutoff distance Rc, as in this formula: + +:c,image(Eqs/pair_lj_cut_smooth.jpg) + +At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands, or by mixing as described below: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global value +for Rc is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance can be mixed. The default mix value is geometric. +See the "pair_modify" command for details. + +This pair style does not support the "pair_modify"_pair_modify.html +shift option for the energy of the pair interaction. + +The "pair_modify"_pair_modify.html table option is not relevant for +this pair style. + +This pair style does not support the "pair_modify"_pair_modify.html +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "pair lj/smooth"_pair_lj_smooth.html + +[Default:] none diff --git a/doc/pair_style.html b/doc/pair_style.html index c146e10b2f..a5ff6192c0 100644 --- a/doc/pair_style.html +++ b/doc/pair_style.html @@ -136,6 +136,7 @@ the pair_style command, and coefficients specified by the associated
  • pair_style lj/gromacs - GROMACS-style Lennard-Jones potential
  • pair_style lj/gromacs/coul/gromacs - GROMACS-style LJ and Coulombic potential
  • pair_style lj/smooth - smoothed Lennard-Jones potential +
  • pair_style lj/smooth/linear - linear smoothed Lennard-Jones potential
  • pair_style lj96/cut - Lennard-Jones 9/6 potential
  • pair_style lubricate - hydrodynamic lubrication forces
  • pair_style lubricate/poly - hydrodynamic lubrication forces with polydispersity diff --git a/doc/pair_style.txt b/doc/pair_style.txt index 6535e69e2d..1050b13d3c 100644 --- a/doc/pair_style.txt +++ b/doc/pair_style.txt @@ -133,6 +133,7 @@ the pair_style command, and coefficients specified by the associated "pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential "pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential "pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential +"pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential "pair_style lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential "pair_style lubricate"_pair_lubricate.html - hydrodynamic lubrication forces "pair_style lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity From 411a21d6b0c98ca7798c997decbe2276bd996cb4 Mon Sep 17 00:00:00 2001 From: sjplimp 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zSls~yo%qSXS2(1IlLaZ_wX9 zdOwLN3M-rIz3e!#y8?Wyy#j1|>@MS5&(&X8A@21kRdWA+6=J|JbCN}kVI1DB+d#uK zJm3RL`^0&m9$gr{gT~sf&l1l{-0PR3=rU9Blhokv zQ_GFbxu)Qe;SFXYg0Z%W*8UL3R~IVippXxn7irTb<2$8w&7`0Py(8(IouqHf>r8WP z!UmWfL0IDy<^$8){wKt0OfM*Qbw?{c(ueA27Q-iz+4&j&Wa0l*@3@g^6wd1rz-o!oIG^>2cHn=gpXAd%wJPby?hE9*;{+o;c KAKo=yjr|v7Zw)d4 literal 0 HcmV?d00001 diff --git a/doc/Eqs/pair_lj_smooth_linear.tex b/doc/Eqs/pair_lj_smooth_linear.tex new file mode 100644 index 0000000000..b8980f8d25 --- /dev/null +++ b/doc/Eqs/pair_lj_smooth_linear.tex @@ -0,0 +1,13 @@ +\documentclass[12pt]{article} + +\begin{document} + +\begin{eqnarray*} +\phi\left(r\right) & = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] \\ +E\left(r\right) & = & \phi\left(r\right) - \phi\left(R_c\right) - \left(r - R_c\right) \left.\frac{d\phi}{d r} \right|_{r=R_c} \qquad r < R_c +\end{eqnarray*} + +\end{document} + + From 4c61ce2fb45ec3e4229bd7252e5386e594c2e1d1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 17:55:39 +0000 Subject: [PATCH 10/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7478 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/pair_lj_smooth_linear.cpp | 353 ++++++++++++++++++++++++++++++++++ src/pair_lj_smooth_linear.h | 54 ++++++ 2 files changed, 407 insertions(+) create mode 100644 src/pair_lj_smooth_linear.cpp create mode 100644 src/pair_lj_smooth_linear.h diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp new file mode 100644 index 0000000000..f752b44aa0 --- /dev/null +++ b/src/pair_lj_smooth_linear.cpp @@ -0,0 +1,353 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Jonathan Zimmerman (Sandia) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "pair_lj_smooth_linear.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {} + +/* ---------------------------------------------------------------------- */ + +PairLJSmoothLinear::~PairLJSmoothLinear() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(ljcut); + memory->destroy(dljcut); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJSmoothLinear::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,r6inv,forcelj,factor_lj; + double r,rinv; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + + if (j < nall) factor_lj = 1.0; + else { + factor_lj = special_lj[j/nall]; + j %= nall; + } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + rinv = sqrt(r2inv); + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + forcelj = rinv*forcelj - dljcut[itype][jtype]; + + fpair = factor_lj*forcelj*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + r = sqrt(rsq); + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + evdwl = evdwl - ljcut[itype][jtype] + + (r-cut[itype][jtype])*dljcut[itype][jtype]; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(ljcut,n+1,n+1,"pair:ljcut"); + memory->create(dljcut,n+1,n+1,"pair:dljcut"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + + cut_global = atof(arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut[i][j] = cut_global; + } + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::coeff(int narg, char **arg) +{ + if (narg != 4 && narg != 5) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(arg[0],atom->ntypes,ilo,ihi); + force->bounds(arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = atof(arg[2]); + double sigma_one = atof(arg[3]); + + double cut_one = cut_global; + if (narg == 5) { + cut_one = atof(arg[4]); + } + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJSmoothLinear::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + double cut6inv = pow(cut[i][j],-6.0); + double cutinv = 1.0/cut[i][j]; + ljcut[i][j] = cut6inv*(lj3[i][j]*cut6inv-lj4[i][j]); + dljcut[i][j] = cutinv*cut6inv*(lj1[i][j]*cut6inv-lj2[i][j]); + + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + ljcut[j][i] = ljcut[i][j]; + dljcut[j][i] = dljcut[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJSmoothLinear::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cut_global,sizeof(double),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, + double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r2inv,r6inv,forcelj,philj,r,rinv; + + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + rinv = sqrt(r2inv); + r = sqrt(rsq); + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + forcelj = rinv*forcelj - dljcut[itype][jtype]; + fforce = factor_lj*forcelj*rinv; + + philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + philj = philj - ljcut[itype][jtype] + + (r-cut[itype][jtype])*dljcut[itype][jtype]; + + return factor_lj*philj; +} diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h new file mode 100644 index 0000000000..4f6a5a04fd --- /dev/null +++ b/src/pair_lj_smooth_linear.h @@ -0,0 +1,54 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/smooth/linear,PairLJSmoothLinear) + +#else + +#ifndef PAIR_LJ_SMOOTH_LINEAR_H +#define PAIR_LJ_SMOOTH_LINEAR_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJSmoothLinear : public Pair { + public: + PairLJSmoothLinear(class LAMMPS *); + ~PairLJSmoothLinear(); + void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + + private: + double cut_global; + double **cut; + double **epsilon,**sigma; + double **ljcut,**dljcut; + double **lj1,**lj2,**lj3,**lj4; + + void allocate(); +}; + +} + +#endif +#endif From 8de7c3e24181c2275004ebd461073066c689b3a4 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 17:58:18 +0000 Subject: [PATCH 11/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7480 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 78003d8d4f..f995c78690 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "9 Jan 2012" +#define LAMMPS_VERSION "10 Jan 2012" From f9d24c40127ecef70977c37adb584ecc564a8fe6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 23:18:10 +0000 Subject: [PATCH 12/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7487 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Manual.pdf | Bin 4605553 -> 6305519 bytes doc/Section_packages.html | 12 ++++++------ doc/Section_packages.txt | 12 ++++++------ 3 files changed, 12 insertions(+), 12 deletions(-) diff --git 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z^Tu8Ui_cO?$o5b4Eq7h+D%CNx#u*uU5q2&tdb>HczvInYy`7hmgJH4bu)mG@OI_vknDt32%9&qM(VnG;mma?-+Lqtj+Hk=}!ff|@ zWmJW2U(@>*W7|1g^Tp{U5M^&nm*9o1vH0V0Tb~EdO>K?KSI(NnA%cU;>ew|i&ol46 zc#?6+3$m8fO-R|%A!)zm9uKaxI#`;NcoUfi^WljSWg=6E#`P^JRehWwD(X1^Rp2*VOu;FF26Yk>6u4gobn>$yo}%XMIFt$L+hhx0d*{u2o`u9v7&~ znlHe$I50)lj7@f2ZPQcDvSx0s;Du8ln9n<@`z%n8h=p z9NvWeg*Tn>Svokk{N5Q1HFoW}ZkES7@r_I3u&Gr5t4y(xo|}o6#_#ozoX545T{=)a zl6^>S%zm$X{(j3p6uJ`f${f%i+}|T^`Mu;-aj0%T06*3|L62@A%Kbg=u*3Hk%wdu*$Ma+squAVCOtqckK5Pn*iHhv4?n(l3lZ8ztwY4OKC%I zpx`vUmCV7M?(fNJ%e=|k^lfsK?qQ1X;!9`E?@3-Lta>MPA(EXzy9ry4($H@kN^G8zwuLk`|aD0 z-~QEdsi$9l{_U6FfB*j1-+%w@Uw`}SPhbA>{~z%`{_>YU{I7rf%isU;zyJRGU;p4- T1WCOLLOID colloidal particles - atom_style colloid colloid - DIPOLE point dipole particles - pair_style dipole/cut dipole - FLD Fast Lubrication Dynamics Kumar & Bybee & Higdon (1) pair_style lubricateU - - -GPU GPU-enabled potentials Mike Brown (ORNL) accelerate gpu lib/gpu +GPU GPU-enabled potentials Mike Brown (ORNL) Section accelerate gpu lib/gpu GRANULAR granular systems - howto pour - KSPACE long-range Coulombic solvers - kspace_style peptide - MANYBODY many-body potentials - pair_style tersoff shear - MEAM modified EAM potential Greg Wagner (Sandia) pair_style meam meam lib/meam MC Monte Carlo options - fix gcmc - - MOLECULE molecular system force fields - howto peptide - -OPT optimized pair potentials Fischer & Richie & Natoli (2) howto - - +OPT optimized pair potentials Fischer & Richie & Natoli (2) Section accelerate - - PERI Peridynamics models Mike Parks (Sandia) pair_style peri peri - POEMS coupled rigid body motion Rudra Mukherjee (JPL) fix poems rigid lib/poems REAX ReaxFF potential Aidan Thompson (Sandia) pair_style reax reax lib/reax @@ -97,16 +97,16 @@ E.g. "peptide" refers to the examples/peptide directory.

      - + - + - + - +
      Package Description Author(s) Doc page Example Pic/movie Library
      USER-MISC single-file contributions USER-MISC/README - - - -
      USER-MISC single-file contributions USER-MISC/README USER-MISC/README - - -
      USER-ATC atom-to-continuum coupling Jones & Templeton & Zimmerman (2) fix atc USER/atc atc lib/atc
      USER-AWPMD wave-packet MD Ilya Valuev (JIHT) pair_style awpmd/cut USER/awpmd - lib/awpmd
      USER-CG-CMM coarse-graining model Axel Kohlmeyer (Temple U) pair_style lj/sdk USER/cg-cmm cg -
      USER-CUDA NVIDIA GPU styles Christian Trott (U Tech Ilmenau) accelerate USER/cuda - lib/cuda
      USER-CUDA NVIDIA GPU styles Christian Trott (U Tech Ilmenau) Section accelerate USER/cuda - lib/cuda
      USER-EFF electron force field Andres Jaramillo-Botero (Caltech) pair_style eff/cut USER/eff eff -
      USER-EWALDN Ewald for 1/R^n Pieter in' t Veld (BASF) kspace_style - - -
      USER-OMP OpenMP threaded styles Axel Kohlmeyer (Temple U) accelerate - - -
      USER-OMP OpenMP threaded styles Axel Kohlmeyer (Temple U) Section accelerate - - -
      USER-REAXC C version of ReaxFF Metin Aktulga (LBNL) pair_style reaxc reax - -
      USER-SPH smoothed particle hydrodynamics Georg Ganzenmuller (EMI) SPH_LAMMPS_userguide.pdf USER/sph sph -
      USER-SPH smoothed particle hydrodynamics Georg Ganzenmuller (EMI) userguide.pdf USER/sph sph -
      diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt index 425373d7a4..334355e740 100644 --- a/doc/Section_packages.txt +++ b/doc/Section_packages.txt @@ -44,14 +44,14 @@ CLASS2, class 2 force fields, -, "pair_style lj/class2"_pair_class2.html, -, - COLLOID, colloidal particles, -, "atom_style colloid"_atom_style.html, colloid, - DIPOLE, point dipole particles, -, "pair_style dipole/cut"_pair_dipole.html, dipole, - FLD, Fast Lubrication Dynamics, Kumar & Bybee & Higdon (1), "pair_style lubricateU"_pair_lubricateU.html, -, - -GPU, GPU-enabled potentials, Mike Brown (ORNL), "accelerate"_Section_accelerate.html#acc_3, gpu, lib/gpu +GPU, GPU-enabled potentials, Mike Brown (ORNL), "Section accelerate"_Section_accelerate.html#acc_3, gpu, lib/gpu GRANULAR, granular systems, -, "howto"_Section_howto.html#howto_6, pour, - KSPACE, long-range Coulombic solvers, -, "kspace_style"_kspace_style.html, peptide, - MANYBODY, many-body potentials, -, "pair_style tersoff"_pair_tersoff.html, shear, - MEAM, modified EAM potential, Greg Wagner (Sandia), "pair_style meam"_pair_meam.html, meam, lib/meam MC, Monte Carlo options, -, "fix gcmc"_fix_gcmc.html, -, - MOLECULE, molecular system force fields, -, "howto"_Section_howto.html#howto_3, peptide, - -OPT, optimized pair potentials, Fischer & Richie & Natoli (2), "howto"_Section_accelerate.html#acc_1, -, - +OPT, optimized pair potentials, Fischer & Richie & Natoli (2), "Section accelerate"_Section_accelerate.html#acc_1, -, - PERI, Peridynamics models, Mike Parks (Sandia), "pair_style peri"_pair_peri.html, peri, - POEMS, coupled rigid body motion, Rudra Mukherjee (JPL), "fix poems"_fix_poems.html, rigid, lib/poems REAX, ReaxFF potential, Aidan Thompson (Sandia), "pair_style reax"_pair_reax.html, reax, lib/reax @@ -89,16 +89,16 @@ The "Library" column lists an external library which must be built first and whi The current list of user-contributed packages is as follows: Package, Description, Author(s), Doc page, Example, Pic/movie, Library -USER-MISC, single-file contributions, USER-MISC/README, -, -, -, - +USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, - USER-ATC, atom-to-continuum coupling, Jones & Templeton & Zimmerman (2), "fix atc"_fix_atc.html, USER/atc, "atc"_atc, lib/atc USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style lj/sdk"_pair_sdk.html, USER/cg-cmm, "cg"_cg, - -USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "accelerate"_Section_accelerate.html#acc_4, USER/cuda, -, lib/cuda +USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "Section accelerate"_Section_accelerate.html#acc_4, USER/cuda, -, lib/cuda USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, - USER-EWALDN, Ewald for 1/R^n, Pieter in' t Veld (BASF), "kspace_style"_kspace_style.html, -, -, - -USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "accelerate"_Section_accelerate.html#acc_2, -, -, - +USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_Section_accelerate.html#acc_2, -, -, - USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, - -USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "SPH_LAMMPS_userguide.pdf"_USER/sph/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, - +USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_USER/sph/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, - :tb(ea=c) :link(atc,http://lammps.sandia.gov/pictures.html#atc) From 876112a0c6a55175e605aa8d13537c22876994fc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 23:45:25 +0000 Subject: [PATCH 13/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7488 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/hugoniostat/{in.nphug => in.hugoniostat} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename examples/hugoniostat/{in.nphug => in.hugoniostat} (100%) diff --git a/examples/hugoniostat/in.nphug b/examples/hugoniostat/in.hugoniostat similarity index 100% rename from examples/hugoniostat/in.nphug rename to examples/hugoniostat/in.hugoniostat From 3cf4cb270671cc82280981bedc8e9f8d24a7bc84 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 23:45:41 +0000 Subject: [PATCH 14/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7489 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/gpu/{in.melt_2.5.gpu => in.gpu.melt.2.5} | 0 examples/gpu/{in.melt_5.0.gpu => in.gpu.melt.5.0} | 0 examples/gpu/{in.phosphate.gpu => in.gpu.phosphate} | 0 examples/gpu/{in.rhodo.gpu => in.gpu.rhodo} | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename examples/gpu/{in.melt_2.5.gpu => in.gpu.melt.2.5} (100%) rename examples/gpu/{in.melt_5.0.gpu => in.gpu.melt.5.0} (100%) rename examples/gpu/{in.phosphate.gpu => in.gpu.phosphate} (100%) rename examples/gpu/{in.rhodo.gpu => in.gpu.rhodo} (100%) diff --git a/examples/gpu/in.melt_2.5.gpu b/examples/gpu/in.gpu.melt.2.5 similarity index 100% rename from examples/gpu/in.melt_2.5.gpu rename to examples/gpu/in.gpu.melt.2.5 diff --git a/examples/gpu/in.melt_5.0.gpu b/examples/gpu/in.gpu.melt.5.0 similarity index 100% rename from examples/gpu/in.melt_5.0.gpu rename to examples/gpu/in.gpu.melt.5.0 diff --git a/examples/gpu/in.phosphate.gpu b/examples/gpu/in.gpu.phosphate similarity index 100% rename from examples/gpu/in.phosphate.gpu rename to examples/gpu/in.gpu.phosphate diff --git a/examples/gpu/in.rhodo.gpu b/examples/gpu/in.gpu.rhodo similarity index 100% rename from examples/gpu/in.rhodo.gpu rename to examples/gpu/in.gpu.rhodo From c29ded40961a944713fcd24531e69b29f95de152 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Jan 2012 23:53:53 +0000 Subject: [PATCH 15/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7490 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MEAM/Install.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MEAM/Install.sh b/src/MEAM/Install.sh index 23d51a3e94..ba74d59e09 100644 --- a/src/MEAM/Install.sh +++ b/src/MEAM/Install.sh @@ -1,5 +1,5 @@ # Install/unInstall package files in LAMMPS -# edit 2 Makefile.package files to include/exclude GPU info +# edit 2 Makefile.package files to include/exclude package info if (test $1 = 1) then From 658b391e6a9e6050e3bbfd80d544bf34be9ea2e9 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:22:19 +0000 Subject: [PATCH 16/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7491 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- bench/log.28Mar11.chain.fixed.linux.1 | 59 ------------- bench/log.28Mar11.chain.fixed.linux.4 | 59 ------------- bench/log.28Mar11.chain.scaled.linux.4 | 75 ---------------- bench/log.28Mar11.chute.fixed.linux.1 | 63 ------------- bench/log.28Mar11.chute.fixed.linux.4 | 63 ------------- bench/log.28Mar11.chute.scaled.linux.4 | 73 --------------- bench/log.28Mar11.eam.fixed.linux.1 | 67 -------------- bench/log.28Mar11.eam.fixed.linux.4 | 67 -------------- bench/log.28Mar11.eam.scaled.linux.4 | 67 -------------- bench/log.28Mar11.lj.fixed.linux.1 | 64 -------------- bench/log.28Mar11.lj.fixed.linux.4 | 64 -------------- bench/log.28Mar11.lj.scaled.linux.4 | 64 -------------- bench/log.28Mar11.rhodo.fixed.linux.1 | 97 -------------------- bench/log.28Mar11.rhodo.fixed.linux.4 | 97 -------------------- bench/log.28Mar11.rhodo.scaled.linux.4 | 118 ------------------------- 15 files changed, 1097 deletions(-) delete mode 100644 bench/log.28Mar11.chain.fixed.linux.1 delete mode 100644 bench/log.28Mar11.chain.fixed.linux.4 delete mode 100644 bench/log.28Mar11.chain.scaled.linux.4 delete mode 100644 bench/log.28Mar11.chute.fixed.linux.1 delete mode 100644 bench/log.28Mar11.chute.fixed.linux.4 delete mode 100644 bench/log.28Mar11.chute.scaled.linux.4 delete mode 100644 bench/log.28Mar11.eam.fixed.linux.1 delete mode 100644 bench/log.28Mar11.eam.fixed.linux.4 delete mode 100644 bench/log.28Mar11.eam.scaled.linux.4 delete mode 100644 bench/log.28Mar11.lj.fixed.linux.1 delete mode 100644 bench/log.28Mar11.lj.fixed.linux.4 delete mode 100644 bench/log.28Mar11.lj.scaled.linux.4 delete mode 100644 bench/log.28Mar11.rhodo.fixed.linux.1 delete mode 100644 bench/log.28Mar11.rhodo.fixed.linux.4 delete mode 100644 bench/log.28Mar11.rhodo.scaled.linux.4 diff --git a/bench/log.28Mar11.chain.fixed.linux.1 b/bench/log.28Mar11.chain.fixed.linux.1 deleted file mode 100644 index a656eb9e7f..0000000000 --- a/bench/log.28Mar11.chain.fixed.linux.1 +++ /dev/null @@ -1,59 +0,0 @@ -LAMMPS (27 Mar 2011) -# FENE beadspring benchmark - -units lj -atom_style bond -special_bonds fene - -read_data data.chain - 1 = max bonds/atom - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 1 by 1 processor grid - 32000 atoms - 32000 velocities - 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -neighbor 0.4 bin -neigh_modify every 1 delay 1 - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 - -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 - -thermo 100 -timestep 0.012 - -run 100 -Memory usage per processor = 11.3536 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 -Loop time of 1.87328 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.438668 (23.4171) -Bond time (%) = 0.289005 (15.4277) -Neigh time (%) = 0.679554 (36.2761) -Comm time (%) = 0.0552287 (2.94823) -Outpt time (%) = 0.00018096 (0.00966003) -Other time (%) = 0.410646 (21.9212) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9493 ave 9493 max 9493 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 155873 ave 155873 max 155873 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 155873 -Ave neighs/atom = 4.87103 -Ave special neighs/atom = 1.98 -Neighbor list builds = 25 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.chain.fixed.linux.4 b/bench/log.28Mar11.chain.fixed.linux.4 deleted file mode 100644 index 0d9a9854f7..0000000000 --- a/bench/log.28Mar11.chain.fixed.linux.4 +++ /dev/null @@ -1,59 +0,0 @@ -LAMMPS (27 Mar 2011) -# FENE beadspring benchmark - -units lj -atom_style bond -special_bonds fene - -read_data data.chain - 1 = max bonds/atom - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 2 by 2 processor grid - 32000 atoms - 32000 velocities - 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -neighbor 0.4 bin -neigh_modify every 1 delay 1 - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 - -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 - -thermo 100 -timestep 0.012 - -run 100 -Memory usage per processor = 4.80505 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.97145835 0.43803883 20.502691 22.397872 4.626988 -Loop time of 0.436674 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.0835696 (19.1378) -Bond time (%) = 0.0588097 (13.4677) -Neigh time (%) = 0.157872 (36.1532) -Comm time (%) = 0.047663 (10.915) -Outpt time (%) = 9.69768e-05 (0.0222081) -Other time (%) = 0.0886627 (20.3041) - -Nlocal: 8000 ave 8030 max 7974 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 4177 ave 4191 max 4160 min -Histogram: 1 0 0 0 1 0 0 1 0 1 -Neighs: 38995.8 ave 39169 max 38852 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 155983 -Ave neighs/atom = 4.87447 -Ave special neighs/atom = 1.98 -Neighbor list builds = 25 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.chain.scaled.linux.4 b/bench/log.28Mar11.chain.scaled.linux.4 deleted file mode 100644 index fcef103203..0000000000 --- a/bench/log.28Mar11.chain.scaled.linux.4 +++ /dev/null @@ -1,75 +0,0 @@ -LAMMPS (27 Mar 2011) -# FENE beadspring benchmark - -variable x index 1 -variable y index 1 -variable z index 1 - -units lj -atom_style bond -atom_modify map hash -special_bonds fene - -read_data data.chain - 1 = max bonds/atom - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 2 by 2 processor grid - 32000 atoms - 32000 velocities - 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 1 - orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796) - 2 by 2 by 1 processor grid - 128000 atoms - 126720 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -neighbor 0.4 bin -neigh_modify every 1 delay 1 - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 - -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 - -thermo 100 -timestep 0.012 - -run 100 -Memory usage per processor = 13.3552 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97027498 0.44484087 20.494523 22.394765 4.6721833 - 100 0.97682955 0.44239968 20.500229 22.407862 4.6527025 -Loop time of 2.4188 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 0.507936 (20.9995) -Bond time (%) = 0.340843 (14.0914) -Neigh time (%) = 0.735922 (30.425) -Comm time (%) = 0.228828 (9.46038) -Outpt time (%) = 0.000289202 (0.0119564) -Other time (%) = 0.604987 (25.0118) - -Nlocal: 32000 ave 32015 max 31983 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 9492 ave 9522 max 9432 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 155837 ave 156079 max 155506 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 623349 -Ave neighs/atom = 4.86991 -Ave special neighs/atom = 1.98 -Neighbor list builds = 25 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.chute.fixed.linux.1 b/bench/log.28Mar11.chute.fixed.linux.1 deleted file mode 100644 index e16830ffd4..0000000000 --- a/bench/log.28Mar11.chute.fixed.linux.1 +++ /dev/null @@ -1,63 +0,0 @@ -LAMMPS (27 Mar 2011) -# LAMMPS benchmark of granular flow -# chute flow of 32000 atoms with frozen base at 26 degrees - -units lj -atom_style granular -boundary p p fs -newton off -communicate single vel yes - -read_data data.chute - orthogonal box = (0 0 0) to (40 20 37.2886) - 1 by 1 by 1 processor grid - 32000 atoms - 32000 velocities - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -neighbor 0.1 bin -neigh_modify every 1 delay 0 - -timestep 0.0001 - -group bottom type 2 -912 atoms in group bottom -group active subtract all bottom -31088 atoms in group active -neigh_modify exclude group bottom bottom - -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 - -run 100 -Memory usage per processor = 35.2505 Mbytes -Step Atoms KinEng 1 Volume - 0 32000 784139.13 1601.1263 29830.88 - 100 32000 784289.99 1571.0137 29831.804 -Loop time of 1.58777 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.887784 (55.9139) -Neigh time (%) = 0.070847 (4.46205) -Comm time (%) = 0.0669501 (4.21661) -Outpt time (%) = 0.000550032 (0.0346418) -Other time (%) = 0.561639 (35.3728) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5463 ave 5463 max 5463 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 115133 ave 115133 max 115133 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 115133 -Ave neighs/atom = 3.59791 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.chute.fixed.linux.4 b/bench/log.28Mar11.chute.fixed.linux.4 deleted file mode 100644 index 59efa4a12a..0000000000 --- a/bench/log.28Mar11.chute.fixed.linux.4 +++ /dev/null @@ -1,63 +0,0 @@ -LAMMPS (27 Mar 2011) -# LAMMPS benchmark of granular flow -# chute flow of 32000 atoms with frozen base at 26 degrees - -units lj -atom_style granular -boundary p p fs -newton off -communicate single vel yes - -read_data data.chute - orthogonal box = (0 0 0) to (40 20 37.2886) - 2 by 1 by 2 processor grid - 32000 atoms - 32000 velocities - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -neighbor 0.1 bin -neigh_modify every 1 delay 0 - -timestep 0.0001 - -group bottom type 2 -912 atoms in group bottom -group active subtract all bottom -31088 atoms in group active -neigh_modify exclude group bottom bottom - -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 - -run 100 -Memory usage per processor = 15.4199 Mbytes -Step Atoms KinEng 1 Volume - 0 32000 784139.13 1601.1263 29830.88 - 100 32000 784289.99 1571.0137 29831.804 -Loop time of 0.270323 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.135713 (50.2038) -Neigh time (%) = 0.0173983 (6.43611) -Comm time (%) = 0.0378563 (14.0041) -Outpt time (%) = 0.000246227 (0.091086) -Other time (%) = 0.0791097 (29.2649) - -Nlocal: 8000 ave 8010 max 7990 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 2439 ave 2452 max 2426 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 29503.5 ave 30500 max 28507 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 118014 -Ave neighs/atom = 3.68794 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.chute.scaled.linux.4 b/bench/log.28Mar11.chute.scaled.linux.4 deleted file mode 100644 index 3185110022..0000000000 --- a/bench/log.28Mar11.chute.scaled.linux.4 +++ /dev/null @@ -1,73 +0,0 @@ -LAMMPS (27 Mar 2011) -# LAMMPS benchmark of granular flow -# chute flow of 32000 atoms with frozen base at 26 degrees - -variable x index 1 -variable y index 1 - -units lj -atom_style granular -boundary p p fs -newton off -communicate single vel yes - -read_data data.chute - orthogonal box = (0 0 0) to (40 20 37.2886) - 2 by 1 by 2 processor grid - 32000 atoms - 32000 velocities - -replicate $x $y 1 -replicate 2 $y 1 -replicate 2 2 1 - orthogonal box = (0 0 0) to (80 40 37.2887) - 4 by 1 by 1 processor grid - 128000 atoms - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -neighbor 0.1 bin -neigh_modify every 1 delay 0 - -timestep 0.0001 - -group bottom type 2 -3648 atoms in group bottom -group active subtract all bottom -124352 atoms in group active -neigh_modify exclude group bottom bottom - -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 - -run 100 -Memory usage per processor = 37.3912 Mbytes -Step Atoms KinEng 1 Volume - 0 128000 3136556.5 6404.5051 119323.52 - 100 128000 3137160 6284.0549 119327.22 -Loop time of 2.79202 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 1.13366 (40.6034) -Neigh time (%) = 0.0699974 (2.50705) -Comm time (%) = 0.24415 (8.74457) -Outpt time (%) = 0.00162953 (0.0583639) -Other time (%) = 1.34259 (48.0866) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5456 ave 5456 max 5456 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 115135 ave 115135 max 115135 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 460540 -Ave neighs/atom = 3.59797 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.eam.fixed.linux.1 b/bench/log.28Mar11.eam.fixed.linux.1 deleted file mode 100644 index 4303ebf435..0000000000 --- a/bench/log.28Mar11.eam.fixed.linux.1 +++ /dev/null @@ -1,67 +0,0 @@ -LAMMPS (27 Mar 2011) -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Memory usage per processor = 15.3728 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.09 18703.573 - 50 781.69049 -109873.35 0 -106640.13 52273.088 - 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 11.4086 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 10.2465 (89.814) -Neigh time (%) = 0.893404 (7.83096) -Comm time (%) = 0.0694258 (0.608539) -Outpt time (%) = 0.000409126 (0.00358612) -Other time (%) = 0.198848 (1.74296) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19909 ave 19909 max 19909 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 -Neighbor list builds = 13 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.eam.fixed.linux.4 b/bench/log.28Mar11.eam.fixed.linux.4 deleted file mode 100644 index 22fb1cf05d..0000000000 --- a/bench/log.28Mar11.eam.fixed.linux.4 +++ /dev/null @@ -1,67 +0,0 @@ -LAMMPS (27 Mar 2011) -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Memory usage per processor = 4.92442 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.09 18703.573 - 50 781.69049 -109873.35 0 -106640.13 52273.088 - 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 2.84421 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.47554 (87.0379) -Neigh time (%) = 0.216563 (7.61418) -Comm time (%) = 0.104262 (3.66577) -Outpt time (%) = 0.000251591 (0.00884573) -Other time (%) = 0.0475937 (1.67335) - -Nlocal: 8000 ave 8008 max 7993 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9130.25 ave 9138 max 9122 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 301946 ave 302392 max 301360 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 -Neighbor list builds = 13 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.eam.scaled.linux.4 b/bench/log.28Mar11.eam.scaled.linux.4 deleted file mode 100644 index 08f93dca86..0000000000 --- a/bench/log.28Mar11.eam.scaled.linux.4 +++ /dev/null @@ -1,67 +0,0 @@ -LAMMPS (27 Mar 2011) -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (144.6 144.6 72.3) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 128000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Memory usage per processor = 15.2892 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -453120 0 -426647.73 18704.012 - 50 779.50001 -439457.02 0 -426560.06 52355.276 - 100 797.97828 -439764.76 0 -426562.07 51474.74 -Loop time of 12.0882 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 10.3589 (85.6942) -Neigh time (%) = 0.963713 (7.97234) -Comm time (%) = 0.316817 (2.62088) -Outpt time (%) = 0.000717819 (0.00593818) -Other time (%) = 0.448062 (3.70661) - -Nlocal: 32000 ave 32092 max 31914 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 19910 ave 19997 max 19818 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 4829126 -Ave neighs/atom = 37.7275 -Neighbor list builds = 14 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.lj.fixed.linux.1 b/bench/log.28Mar11.lj.fixed.linux.1 deleted file mode 100644 index 1daa53dd36..0000000000 --- a/bench/log.28Mar11.lj.fixed.linux.1 +++ /dev/null @@ -1,64 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 13.2267 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 4.24155 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 3.6555 (86.1832) -Neigh time (%) = 0.359136 (8.4671) -Comm time (%) = 0.0590658 (1.39255) -Outpt time (%) = 0.000212193 (0.00500272) -Other time (%) = 0.167634 (3.95218) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19657 ave 19657 max 19657 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20283e+06 ave 1.20283e+06 max 1.20283e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1202833 -Ave neighs/atom = 37.5885 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.lj.fixed.linux.4 b/bench/log.28Mar11.lj.fixed.linux.4 deleted file mode 100644 index 1886e20603..0000000000 --- a/bench/log.28Mar11.lj.fixed.linux.4 +++ /dev/null @@ -1,64 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 4.31284 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 1.08102 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.86205 (79.7443) -Neigh time (%) = 0.0897413 (8.30156) -Comm time (%) = 0.0998399 (9.23573) -Outpt time (%) = 0.000194311 (0.0179748) -Other time (%) = 0.0291918 (2.7004) - -Nlocal: 8000 ave 8037 max 7964 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9007.5 ave 9050 max 8968 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 300708 ave 305113 max 297203 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 1202833 -Ave neighs/atom = 37.5885 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.lj.scaled.linux.4 b/bench/log.28Mar11.lj.scaled.linux.4 deleted file mode 100644 index c74c764038..0000000000 --- a/bench/log.28Mar11.lj.scaled.linux.4 +++ /dev/null @@ -1,64 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*1 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 128000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 13.1495 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6133849 -5.0196788 - 100 0.75841891 -5.759957 0 -4.6223375 0.20008866 -Loop time of 4.71885 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 3.70177 (78.4464) -Neigh time (%) = 0.350671 (7.43129) -Comm time (%) = 0.278878 (5.90987) -Outpt time (%) = 0.000279307 (0.00591897) -Other time (%) = 0.387254 (8.20654) - -Nlocal: 32000 ave 32060 max 31939 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 19630.8 ave 19681 max 19562 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min -Histogram: 1 0 0 0 0 0 0 2 0 1 - -Total # of neighbors = 4807797 -Ave neighs/atom = 37.5609 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.rhodo.fixed.linux.1 b/bench/log.28Mar11.rhodo.fixed.linux.1 deleted file mode 100644 index eb669ae71c..0000000000 --- a/bench/log.28Mar11.rhodo.fixed.linux.1 +++ /dev/null @@ -1,97 +0,0 @@ -LAMMPS (27 Mar 2011) -# Rhodopsin model - -units real -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.rhodo - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 1 by 1 processor grid - 32000 atoms - 32000 velocities - 27723 bonds - 40467 angles - 56829 dihedrals - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 1617 = # of size 2 clusters - 3633 = # of size 3 clusters - 747 = # of size 4 clusters - 4233 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector = 0.248831 - grid = 25 32 32 - stencil order = 5 - RMS precision = 7.57143e-05 - brick FFT buffer size/proc = 41070 25600 12321 -Memory usage per processor = 138.965 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 -E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 -Volume = 307995.0335 ----------------- Step 50 ----- CPU = 32.2123 (sec) ---------------- -TotEng = -25330.0783 KinEng = 21501.0023 Temp = 299.8230 -PotEng = -46831.0806 E_bond = 2471.7004 E_angle = 10836.4977 -E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2753 -E_coul = 206793.4044 E_long = -270406.1594 Press = 237.6744 -Volume = 308031.5641 ----------------- Step 100 ----- CPU = 65.3867 (sec) ---------------- -TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920 -PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408 -E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804 -E_coul = 206654.9995 E_long = -270400.7389 Press = 6.9875 -Volume = 308133.9900 -Loop time of 65.3868 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 46.2231 (70.6918) -Bond time (%) = 2.88711 (4.41543) -Kspce time (%) = 7.06667 (10.8075) -Neigh time (%) = 6.61535 (10.1173) -Comm time (%) = 0.185745 (0.28407) -Outpt time (%) = 0.000392199 (0.000599813) -Other time (%) = 2.4084 (3.68331) - -FFT time (% of Kspce) = 0.430403 (6.0906) -FFT Gflps 3d (1d only) = 1.20747 1.74267 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 47958 ave 47958 max 47958 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 12028107 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.rhodo.fixed.linux.4 b/bench/log.28Mar11.rhodo.fixed.linux.4 deleted file mode 100644 index f78c4872a3..0000000000 --- a/bench/log.28Mar11.rhodo.fixed.linux.4 +++ /dev/null @@ -1,97 +0,0 @@ -LAMMPS (27 Mar 2011) -# Rhodopsin model - -units real -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.rhodo - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 2 by 2 processor grid - 32000 atoms - 32000 velocities - 27723 bonds - 40467 angles - 56829 dihedrals - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 1617 = # of size 2 clusters - 3633 = # of size 3 clusters - 747 = # of size 4 clusters - 4233 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector = 0.248831 - grid = 25 32 32 - stencil order = 5 - RMS precision = 7.57143e-05 - brick FFT buffer size/proc = 13230 6400 5670 -Memory usage per processor = 54.4744 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 -E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 -Volume = 307995.0335 ----------------- Step 50 ----- CPU = 8.2683 (sec) ---------------- -TotEng = -25330.0783 KinEng = 21501.0023 Temp = 299.8230 -PotEng = -46831.0806 E_bond = 2471.7004 E_angle = 10836.4977 -E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2753 -E_coul = 206793.4044 E_long = -270406.1594 Press = 237.6744 -Volume = 308031.5641 ----------------- Step 100 ----- CPU = 16.8728 (sec) ---------------- -TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920 -PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408 -E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804 -E_coul = 206654.9995 E_long = -270400.7389 Press = 6.9875 -Volume = 308133.9900 -Loop time of 16.8729 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 11.2248 (66.5258) -Bond time (%) = 0.687313 (4.07347) -Kspce time (%) = 2.07329 (12.2877) -Neigh time (%) = 1.59928 (9.47838) -Comm time (%) = 0.410708 (2.43412) -Outpt time (%) = 0.000243425 (0.0014427) -Other time (%) = 0.877245 (5.19914) - -FFT time (% of Kspce) = 0.223284 (10.7696) -FFT Gflps 3d (1d only) = 2.32752 6.8543 - -Nlocal: 8000 ave 8143 max 7933 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 22733.5 ave 22769 max 22693 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 12028107 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/log.28Mar11.rhodo.scaled.linux.4 b/bench/log.28Mar11.rhodo.scaled.linux.4 deleted file mode 100644 index 55e3d66495..0000000000 --- a/bench/log.28Mar11.rhodo.scaled.linux.4 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (27 Mar 2011) -# Rhodopsin model - -variable x index 1 -variable y index 1 -variable z index 1 - -units real -neigh_modify delay 5 every 1 - -atom_style full -atom_modify map hash -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.rhodo - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 2 by 2 processor grid - 32000 atoms - 32000 velocities - 27723 bonds - 40467 angles - 56829 dihedrals - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 1 - orthogonal box = (-27.5 -38.5 -36.3646) to (82.5 115.5 36.3615) - 2 by 2 by 1 processor grid - 128000 atoms - 110892 bonds - 161868 angles - 227316 dihedrals - 4136 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 6468 = # of size 2 clusters - 14532 = # of size 3 clusters - 2988 = # of size 4 clusters - 16932 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector = 0.248586 - grid = 48 60 36 - stencil order = 5 - RMS precision = 7.66425e-05 - brick FFT buffer size/proc = 41615 25920 12915 -Memory usage per processor = 146.135 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -101425.4825 KinEng = 85779.3251 Temp = 299.0304 -PotEng = -187204.8077 E_bond = 10151.9760 E_angle = 43685.4968 -E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537 -E_coul = 827025.3556 E_long = -1080537.3748 Press = -142.3084 -Volume = 1231980.1340 ----------------- Step 50 ----- CPU = 32.8194 (sec) ---------------- -TotEng = -101320.2611 KinEng = 86003.4849 Temp = 299.8118 -PotEng = -187323.7460 E_bond = 9887.1072 E_angle = 43346.7920 -E_dihed = 20958.7034 E_impro = 908.4715 E_vdwl = -7973.4456 -E_coul = 826113.1533 E_long = -1080564.5278 Press = 238.0165 -Volume = 1232126.1854 ----------------- Step 100 ----- CPU = 66.9547 (sec) ---------------- -TotEng = -101158.1519 KinEng = 86355.6231 Temp = 301.0394 -PotEng = -187513.7749 E_bond = 10272.0700 E_angle = 43128.6453 -E_dihed = 20793.9768 E_impro = 867.0826 E_vdwl = -7586.7196 -E_coul = 825555.5006 E_long = -1080544.3306 Press = 15.2192 -Volume = 1232535.8453 -Loop time of 66.9548 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 45.779 (68.373) -Bond time (%) = 2.87439 (4.29303) -Kspce time (%) = 7.5089 (11.2149) -Neigh time (%) = 6.52016 (9.73816) -Comm time (%) = 0.765243 (1.14293) -Outpt time (%) = 0.000411808 (0.000615055) -Other time (%) = 3.50669 (5.2374) - -FFT time (% of Kspce) = 1.17001 (15.5816) -FFT Gflps 3d (1d only) = 2.04683 6.15771 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 47957 ave 47957 max 47957 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 1.20281e+07 ave 1.20572e+07 max 1.1999e+07 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 48112468 -Ave neighs/atom = 375.879 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 From 0bec8479f36e5947502fef433a54cdbd87013947 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:22:35 +0000 Subject: [PATCH 17/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7492 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- bench/log.9Jan12.chain.fixed.linux.1 | 59 +++++++++++++ bench/log.9Jan12.chain.fixed.linux.4 | 59 +++++++++++++ bench/log.9Jan12.chain.scaled.linux.4 | 75 ++++++++++++++++ bench/log.9Jan12.chute.fixed.linux.1 | 63 ++++++++++++++ bench/log.9Jan12.chute.fixed.linux.4 | 63 ++++++++++++++ bench/log.9Jan12.chute.scaled.linux.4 | 73 ++++++++++++++++ bench/log.9Jan12.eam.fixed.linux.1 | 67 +++++++++++++++ bench/log.9Jan12.eam.fixed.linux.4 | 67 +++++++++++++++ bench/log.9Jan12.eam.scaled.linux.4 | 67 +++++++++++++++ bench/log.9Jan12.lj.fixed.linux.1 | 64 ++++++++++++++ bench/log.9Jan12.lj.fixed.linux.4 | 64 ++++++++++++++ bench/log.9Jan12.lj.scaled.linux.4 | 64 ++++++++++++++ bench/log.9Jan12.rhodo.fixed.linux.1 | 98 +++++++++++++++++++++ bench/log.9Jan12.rhodo.fixed.linux.4 | 98 +++++++++++++++++++++ bench/log.9Jan12.rhodo.scaled.linux.4 | 119 ++++++++++++++++++++++++++ 15 files changed, 1100 insertions(+) create mode 100644 bench/log.9Jan12.chain.fixed.linux.1 create mode 100644 bench/log.9Jan12.chain.fixed.linux.4 create mode 100644 bench/log.9Jan12.chain.scaled.linux.4 create mode 100644 bench/log.9Jan12.chute.fixed.linux.1 create mode 100644 bench/log.9Jan12.chute.fixed.linux.4 create mode 100644 bench/log.9Jan12.chute.scaled.linux.4 create mode 100644 bench/log.9Jan12.eam.fixed.linux.1 create mode 100644 bench/log.9Jan12.eam.fixed.linux.4 create mode 100644 bench/log.9Jan12.eam.scaled.linux.4 create mode 100644 bench/log.9Jan12.lj.fixed.linux.1 create mode 100644 bench/log.9Jan12.lj.fixed.linux.4 create mode 100644 bench/log.9Jan12.lj.scaled.linux.4 create mode 100644 bench/log.9Jan12.rhodo.fixed.linux.1 create mode 100644 bench/log.9Jan12.rhodo.fixed.linux.4 create mode 100644 bench/log.9Jan12.rhodo.scaled.linux.4 diff --git a/bench/log.9Jan12.chain.fixed.linux.1 b/bench/log.9Jan12.chain.fixed.linux.1 new file mode 100644 index 0000000000..a229d70148 --- /dev/null +++ b/bench/log.9Jan12.chain.fixed.linux.1 @@ -0,0 +1,59 @@ +LAMMPS (10 Jan 2012) +# FENE beadspring benchmark + +units lj +atom_style bond +special_bonds fene + +read_data data.chain + 1 = max bonds/atom + orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid + 32000 atoms + 32000 velocities + 31680 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +neighbor 0.4 bin +neigh_modify every 1 delay 1 + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 + +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 + +thermo 100 +timestep 0.012 + +run 100 +Memory usage per processor = 11.3536 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 + 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 +Loop time of 1.00598 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 0.200669 (19.9477) +Bond time (%) = 0.116349 (11.5657) +Neigh time (%) = 0.434148 (43.1567) +Comm time (%) = 0.0310009 (3.08166) +Outpt time (%) = 9.799e-05 (0.00974076) +Other time (%) = 0.223714 (22.2385) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9493 ave 9493 max 9493 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 155873 ave 155873 max 155873 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 155873 +Ave neighs/atom = 4.87103 +Ave special neighs/atom = 1.98 +Neighbor list builds = 25 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.chain.fixed.linux.4 b/bench/log.9Jan12.chain.fixed.linux.4 new file mode 100644 index 0000000000..858dc4477a --- /dev/null +++ b/bench/log.9Jan12.chain.fixed.linux.4 @@ -0,0 +1,59 @@ +LAMMPS (10 Jan 2012) +# FENE beadspring benchmark + +units lj +atom_style bond +special_bonds fene + +read_data data.chain + 1 = max bonds/atom + orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid + 32000 atoms + 32000 velocities + 31680 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +neighbor 0.4 bin +neigh_modify every 1 delay 1 + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 + +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 + +thermo 100 +timestep 0.012 + +run 100 +Memory usage per processor = 4.80505 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 + 100 0.97145835 0.43803883 20.502691 22.397872 4.626988 +Loop time of 0.277092 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 0.0511394 (18.4557) +Bond time (%) = 0.030314 (10.94) +Neigh time (%) = 0.112937 (40.7578) +Comm time (%) = 0.0222602 (8.03351) +Outpt time (%) = 6.1214e-05 (0.0220915) +Other time (%) = 0.0603806 (21.7908) + +Nlocal: 8000 ave 8030 max 7974 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 4177 ave 4191 max 4160 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 38995.8 ave 39169 max 38852 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 155983 +Ave neighs/atom = 4.87447 +Ave special neighs/atom = 1.98 +Neighbor list builds = 25 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.chain.scaled.linux.4 b/bench/log.9Jan12.chain.scaled.linux.4 new file mode 100644 index 0000000000..a03171c3c0 --- /dev/null +++ b/bench/log.9Jan12.chain.scaled.linux.4 @@ -0,0 +1,75 @@ +LAMMPS (10 Jan 2012) +# FENE beadspring benchmark + +variable x index 1 +variable y index 1 +variable z index 1 + +units lj +atom_style bond +atom_modify map hash +special_bonds fene + +read_data data.chain + 1 = max bonds/atom + orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid + 32000 atoms + 32000 velocities + 31680 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +replicate $x $y $z +replicate 2 $y $z +replicate 2 2 $z +replicate 2 2 1 + orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796) + 2 by 2 by 1 MPI processor grid + 128000 atoms + 126720 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +neighbor 0.4 bin +neigh_modify every 1 delay 1 + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 + +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 + +thermo 100 +timestep 0.012 + +run 100 +Memory usage per processor = 13.3552 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.97027498 0.44484087 20.494523 22.394765 4.6721833 + 100 0.97682955 0.44239968 20.500229 22.407862 4.6527025 +Loop time of 1.16957 on 4 procs for 100 steps with 128000 atoms + +Pair time (%) = 0.227149 (19.4215) +Bond time (%) = 0.123806 (10.5856) +Neigh time (%) = 0.472906 (40.4341) +Comm time (%) = 0.0951706 (8.13721) +Outpt time (%) = 0.000224173 (0.0191671) +Other time (%) = 0.250317 (21.4025) + +Nlocal: 32000 ave 32015 max 31983 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 9492 ave 9522 max 9432 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 155837 ave 156079 max 155506 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 623349 +Ave neighs/atom = 4.86991 +Ave special neighs/atom = 1.98 +Neighbor list builds = 25 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.chute.fixed.linux.1 b/bench/log.9Jan12.chute.fixed.linux.1 new file mode 100644 index 0000000000..683915ee95 --- /dev/null +++ b/bench/log.9Jan12.chute.fixed.linux.1 @@ -0,0 +1,63 @@ +LAMMPS (10 Jan 2012) +# LAMMPS benchmark of granular flow +# chute flow of 32000 atoms with frozen base at 26 degrees + +units lj +atom_style sphere +boundary p p fs +newton off +communicate single vel yes + +read_data data.chute + orthogonal box = (0 0 0) to (40 20 37.2886) + 1 by 1 by 1 MPI processor grid + 32000 atoms + 32000 velocities + +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +neighbor 0.1 bin +neigh_modify every 1 delay 0 + +timestep 0.0001 + +group bottom type 2 +912 atoms in group bottom +group active subtract all bottom +31088 atoms in group active +neigh_modify exclude group bottom bottom + +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no +thermo 100 + +run 100 +Memory usage per processor = 34.9301 Mbytes +Step Atoms KinEng 1 Volume + 0 32000 784139.13 1601.1263 29830.88 + 100 32000 784289.99 1571.0137 29831.804 +Loop time of 0.54713 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 0.328969 (60.1262) +Neigh time (%) = 0.04423 (8.084) +Comm time (%) = 0.0182245 (3.33092) +Outpt time (%) = 0.00019002 (0.0347302) +Other time (%) = 0.155517 (28.4242) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5463 ave 5463 max 5463 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115133 ave 115133 max 115133 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115133 +Ave neighs/atom = 3.59791 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.chute.fixed.linux.4 b/bench/log.9Jan12.chute.fixed.linux.4 new file mode 100644 index 0000000000..06869eedd8 --- /dev/null +++ b/bench/log.9Jan12.chute.fixed.linux.4 @@ -0,0 +1,63 @@ +LAMMPS (10 Jan 2012) +# LAMMPS benchmark of granular flow +# chute flow of 32000 atoms with frozen base at 26 degrees + +units lj +atom_style sphere +boundary p p fs +newton off +communicate single vel yes + +read_data data.chute + orthogonal box = (0 0 0) to (40 20 37.2886) + 2 by 1 by 2 MPI processor grid + 32000 atoms + 32000 velocities + +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +neighbor 0.1 bin +neigh_modify every 1 delay 0 + +timestep 0.0001 + +group bottom type 2 +912 atoms in group bottom +group active subtract all bottom +31088 atoms in group active +neigh_modify exclude group bottom bottom + +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no +thermo 100 + +run 100 +Memory usage per processor = 15.2765 Mbytes +Step Atoms KinEng 1 Volume + 0 32000 784139.13 1601.1263 29830.88 + 100 32000 784289.99 1571.0137 29831.804 +Loop time of 0.146905 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 0.0729731 (49.6735) +Neigh time (%) = 0.0111947 (7.62035) +Comm time (%) = 0.0153095 (10.4213) +Outpt time (%) = 0.000119746 (0.0815122) +Other time (%) = 0.0473083 (32.2033) + +Nlocal: 8000 ave 8010 max 7990 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2439 ave 2452 max 2426 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 29503.5 ave 30500 max 28507 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 118014 +Ave neighs/atom = 3.68794 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.chute.scaled.linux.4 b/bench/log.9Jan12.chute.scaled.linux.4 new file mode 100644 index 0000000000..c47cef6fee --- /dev/null +++ b/bench/log.9Jan12.chute.scaled.linux.4 @@ -0,0 +1,73 @@ +LAMMPS (10 Jan 2012) +# LAMMPS benchmark of granular flow +# chute flow of 32000 atoms with frozen base at 26 degrees + +variable x index 1 +variable y index 1 + +units lj +atom_style sphere +boundary p p fs +newton off +communicate single vel yes + +read_data data.chute + orthogonal box = (0 0 0) to (40 20 37.2886) + 2 by 1 by 2 MPI processor grid + 32000 atoms + 32000 velocities + +replicate $x $y 1 +replicate 2 $y 1 +replicate 2 2 1 + orthogonal box = (0 0 0) to (80 40 37.2887) + 4 by 1 by 1 MPI processor grid + 128000 atoms + +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +neighbor 0.1 bin +neigh_modify every 1 delay 0 + +timestep 0.0001 + +group bottom type 2 +3648 atoms in group bottom +group active subtract all bottom +124352 atoms in group active +neigh_modify exclude group bottom bottom + +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no +thermo 100 + +run 100 +Memory usage per processor = 37.0464 Mbytes +Step Atoms KinEng 1 Volume + 0 128000 3136556.5 6404.5051 119323.52 + 100 128000 3137160 6284.0549 119327.22 +Loop time of 0.893496 on 4 procs for 100 steps with 128000 atoms + +Pair time (%) = 0.524706 (58.7251) +Neigh time (%) = 0.0462004 (5.17075) +Comm time (%) = 0.0590464 (6.60847) +Outpt time (%) = 0.00043273 (0.0484311) +Other time (%) = 0.26311 (29.4473) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5456 ave 5456 max 5456 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 115135 ave 115135 max 115135 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 460540 +Ave neighs/atom = 3.59797 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.eam.fixed.linux.1 b/bench/log.9Jan12.eam.fixed.linux.1 new file mode 100644 index 0000000000..0a28a05c75 --- /dev/null +++ b/bench/log.9Jan12.eam.fixed.linux.1 @@ -0,0 +1,67 @@ +LAMMPS (10 Jan 2012) +# bulk Cu lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Memory usage per processor = 15.3728 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -113280 0 -106662.09 18703.573 + 50 781.69049 -109873.35 0 -106640.13 52273.088 + 100 801.832 -109957.3 0 -106640.77 51322.821 +Loop time of 5.8924 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 5.20714 (88.3704) +Neigh time (%) = 0.579568 (9.83586) +Comm time (%) = 0.0308812 (0.524085) +Outpt time (%) = 0.000219822 (0.0037306) +Other time (%) = 0.0745952 (1.26596) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19909 ave 19909 max 19909 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1207784 +Ave neighs/atom = 37.7433 +Neighbor list builds = 13 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.eam.fixed.linux.4 b/bench/log.9Jan12.eam.fixed.linux.4 new file mode 100644 index 0000000000..6c3999a470 --- /dev/null +++ b/bench/log.9Jan12.eam.fixed.linux.4 @@ -0,0 +1,67 @@ +LAMMPS (10 Jan 2012) +# bulk Cu lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Memory usage per processor = 4.92442 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -113280 0 -106662.09 18703.573 + 50 781.69049 -109873.35 0 -106640.13 52273.088 + 100 801.832 -109957.3 0 -106640.77 51322.821 +Loop time of 1.58434 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 1.37178 (86.5835) +Neigh time (%) = 0.151559 (9.56606) +Comm time (%) = 0.0399128 (2.5192) +Outpt time (%) = 0.000169277 (0.0106844) +Other time (%) = 0.0209216 (1.32052) + +Nlocal: 8000 ave 8008 max 7993 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 9130.25 ave 9138 max 9122 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 301946 ave 302392 max 301360 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 1207784 +Ave neighs/atom = 37.7433 +Neighbor list builds = 13 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.eam.scaled.linux.4 b/bench/log.9Jan12.eam.scaled.linux.4 new file mode 100644 index 0000000000..ecaf1bd709 --- /dev/null +++ b/bench/log.9Jan12.eam.scaled.linux.4 @@ -0,0 +1,67 @@ +LAMMPS (10 Jan 2012) +# bulk Cu lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (144.6 144.6 72.3) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 128000 atoms + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Memory usage per processor = 15.2892 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -453120 0 -426647.73 18704.012 + 50 779.50001 -439457.02 0 -426560.06 52355.276 + 100 797.97828 -439764.76 0 -426562.07 51474.74 +Loop time of 6.64398 on 4 procs for 100 steps with 128000 atoms + +Pair time (%) = 5.7169 (86.0464) +Neigh time (%) = 0.659102 (9.92029) +Comm time (%) = 0.164221 (2.47173) +Outpt time (%) = 0.000294626 (0.00443448) +Other time (%) = 0.103457 (1.55716) + +Nlocal: 32000 ave 32092 max 31914 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 19910 ave 19997 max 19818 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 4829126 +Ave neighs/atom = 37.7275 +Neighbor list builds = 14 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.lj.fixed.linux.1 b/bench/log.9Jan12.lj.fixed.linux.1 new file mode 100644 index 0000000000..8e69e57aeb --- /dev/null +++ b/bench/log.9Jan12.lj.fixed.linux.1 @@ -0,0 +1,64 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +run 100 +Memory usage per processor = 13.2267 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 + 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 +Loop time of 2.24442 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 1.92371 (85.7108) +Neigh time (%) = 0.23672 (10.547) +Comm time (%) = 0.0241742 (1.07708) +Outpt time (%) = 0.000104189 (0.00464212) +Other time (%) = 0.059711 (2.66042) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19657 ave 19657 max 19657 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20283e+06 ave 1.20283e+06 max 1.20283e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1202833 +Ave neighs/atom = 37.5885 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.lj.fixed.linux.4 b/bench/log.9Jan12.lj.fixed.linux.4 new file mode 100644 index 0000000000..be2afe74a1 --- /dev/null +++ b/bench/log.9Jan12.lj.fixed.linux.4 @@ -0,0 +1,64 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +run 100 +Memory usage per processor = 4.31284 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 + 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 +Loop time of 0.62139 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 0.502622 (80.8866) +Neigh time (%) = 0.0616071 (9.9144) +Comm time (%) = 0.0411073 (6.61538) +Outpt time (%) = 5.79953e-05 (0.00933316) +Other time (%) = 0.0159961 (2.57424) + +Nlocal: 8000 ave 8037 max 7964 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 9007.5 ave 9050 max 8968 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 300708 ave 305113 max 297203 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 1202833 +Ave neighs/atom = 37.5885 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.lj.scaled.linux.4 b/bench/log.9Jan12.lj.scaled.linux.4 new file mode 100644 index 0000000000..8b4cf65cd0 --- /dev/null +++ b/bench/log.9Jan12.lj.scaled.linux.4 @@ -0,0 +1,64 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*1 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 128000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +run 100 +Memory usage per processor = 13.1495 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6133849 -5.0196788 + 100 0.75841891 -5.759957 0 -4.6223375 0.20008866 +Loop time of 2.43423 on 4 procs for 100 steps with 128000 atoms + +Pair time (%) = 2.04092 (83.8422) +Neigh time (%) = 0.238374 (9.79258) +Comm time (%) = 0.0766696 (3.14964) +Outpt time (%) = 0.000154495 (0.00634677) +Other time (%) = 0.0781193 (3.20919) + +Nlocal: 32000 ave 32060 max 31939 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 19630.8 ave 19681 max 19562 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min +Histogram: 1 0 0 0 0 0 0 2 0 1 + +Total # of neighbors = 4807797 +Ave neighs/atom = 37.5609 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.rhodo.fixed.linux.1 b/bench/log.9Jan12.rhodo.fixed.linux.1 new file mode 100644 index 0000000000..a8a0c37ca1 --- /dev/null +++ b/bench/log.9Jan12.rhodo.fixed.linux.1 @@ -0,0 +1,98 @@ +LAMMPS (10 Jan 2012) +# Rhodopsin model + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 8 = max angles/atom + 18 = max dihedrals/atom + 2 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) + 1 by 1 by 1 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 50 +thermo_style multi +timestep 2.0 + +run 100 +PPPM initialization ... + G vector = 0.248831 + grid = 25 32 32 + stencil order = 5 + RMS precision = 7.57143e-05 + using double precision FFTs + brick FFT buffer size/proc = 41070 25600 12321 +Memory usage per processor = 138.965 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 +E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 +E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 +Volume = 307995.0335 +---------------- Step 50 ----- CPU = 17.8190 (sec) ---------------- +TotEng = -25330.0783 KinEng = 21501.0023 Temp = 299.8230 +PotEng = -46831.0806 E_bond = 2471.7004 E_angle = 10836.4977 +E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2753 +E_coul = 206793.4044 E_long = -270406.1594 Press = 237.6744 +Volume = 308031.5641 +---------------- Step 100 ----- CPU = 36.2635 (sec) ---------------- +TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920 +PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408 +E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804 +E_coul = 206654.9995 E_long = -270400.7390 Press = 6.9875 +Volume = 308133.9900 +Loop time of 36.2636 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 25.8498 (71.283) +Bond time (%) = 1.49598 (4.1253) +Kspce time (%) = 3.27236 (9.02382) +Neigh time (%) = 4.27552 (11.7901) +Comm time (%) = 0.0665278 (0.183456) +Outpt time (%) = 0.000251055 (0.000692305) +Other time (%) = 1.30319 (3.59366) + +FFT time (% of Kspce) = 0.279837 (8.55152) +FFT Gflps 3d (1d only) = 1.85715 3.22108 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 47958 ave 47958 max 47958 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12028107 +Ave neighs/atom = 375.878 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 11 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.rhodo.fixed.linux.4 b/bench/log.9Jan12.rhodo.fixed.linux.4 new file mode 100644 index 0000000000..4b500aa5c9 --- /dev/null +++ b/bench/log.9Jan12.rhodo.fixed.linux.4 @@ -0,0 +1,98 @@ +LAMMPS (10 Jan 2012) +# Rhodopsin model + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 8 = max angles/atom + 18 = max dihedrals/atom + 2 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) + 1 by 2 by 2 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 50 +thermo_style multi +timestep 2.0 + +run 100 +PPPM initialization ... + G vector = 0.248831 + grid = 25 32 32 + stencil order = 5 + RMS precision = 7.57143e-05 + using double precision FFTs + brick FFT buffer size/proc = 13230 6400 5670 +Memory usage per processor = 54.4744 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 +E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 +E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 +Volume = 307995.0335 +---------------- Step 50 ----- CPU = 4.7389 (sec) ---------------- +TotEng = -25330.0783 KinEng = 21501.0023 Temp = 299.8230 +PotEng = -46831.0806 E_bond = 2471.7004 E_angle = 10836.4977 +E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2753 +E_coul = 206793.4044 E_long = -270406.1594 Press = 237.6744 +Volume = 308031.5641 +---------------- Step 100 ----- CPU = 9.6394 (sec) ---------------- +TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920 +PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408 +E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804 +E_coul = 206654.9995 E_long = -270400.7390 Press = 6.9875 +Volume = 308133.9900 +Loop time of 9.63943 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 6.60502 (68.5208) +Bond time (%) = 0.375643 (3.89695) +Kspce time (%) = 1.09311 (11.3399) +Neigh time (%) = 1.08158 (11.2203) +Comm time (%) = 0.0815379 (0.845879) +Outpt time (%) = 0.000157952 (0.00163861) +Other time (%) = 0.402393 (4.17445) + +FFT time (% of Kspce) = 0.0966156 (8.83863) +FFT Gflps 3d (1d only) = 5.37903 12.4303 + +Nlocal: 8000 ave 8143 max 7933 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 22733.5 ave 22769 max 22693 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 12028107 +Ave neighs/atom = 375.878 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 11 +Dangerous builds = 0 diff --git a/bench/log.9Jan12.rhodo.scaled.linux.4 b/bench/log.9Jan12.rhodo.scaled.linux.4 new file mode 100644 index 0000000000..dffa4d9bf2 --- /dev/null +++ b/bench/log.9Jan12.rhodo.scaled.linux.4 @@ -0,0 +1,119 @@ +LAMMPS (10 Jan 2012) +# Rhodopsin model + +variable x index 1 +variable y index 1 +variable z index 1 + +units real +neigh_modify delay 5 every 1 + +atom_style full +atom_modify map hash +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 8 = max angles/atom + 18 = max dihedrals/atom + 2 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) + 1 by 2 by 2 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +replicate $x $y $z +replicate 2 $y $z +replicate 2 2 $z +replicate 2 2 1 + orthogonal box = (-27.5 -38.5 -36.3646) to (82.5 115.5 36.3615) + 2 by 2 by 1 MPI processor grid + 128000 atoms + 110892 bonds + 161868 angles + 227316 dihedrals + 4136 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 6468 = # of size 2 clusters + 14532 = # of size 3 clusters + 2988 = # of size 4 clusters + 16932 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 50 +thermo_style multi +timestep 2.0 + +run 100 +PPPM initialization ... + G vector = 0.248586 + grid = 48 60 36 + stencil order = 5 + RMS precision = 7.66425e-05 + using double precision FFTs + brick FFT buffer size/proc = 41615 25920 12915 +Memory usage per processor = 146.135 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -101425.4826 KinEng = 85779.3251 Temp = 299.0304 +PotEng = -187204.8077 E_bond = 10151.9760 E_angle = 43685.4968 +E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537 +E_coul = 827025.3556 E_long = -1080537.3749 Press = -142.3084 +Volume = 1231980.1340 +---------------- Step 50 ----- CPU = 19.1088 (sec) ---------------- +TotEng = -101320.2612 KinEng = 86003.4849 Temp = 299.8118 +PotEng = -187323.7461 E_bond = 9887.1072 E_angle = 43346.7920 +E_dihed = 20958.7034 E_impro = 908.4715 E_vdwl = -7973.4456 +E_coul = 826113.1533 E_long = -1080564.5278 Press = 238.0165 +Volume = 1232126.1854 +---------------- Step 100 ----- CPU = 39.1056 (sec) ---------------- +TotEng = -101158.1517 KinEng = 86355.6231 Temp = 301.0394 +PotEng = -187513.7747 E_bond = 10272.0700 E_angle = 43128.6453 +E_dihed = 20793.9768 E_impro = 867.0826 E_vdwl = -7586.7196 +E_coul = 825555.5009 E_long = -1080544.3307 Press = 15.2192 +Volume = 1232535.8453 +Loop time of 39.1057 on 4 procs for 100 steps with 128000 atoms + +Pair time (%) = 27.0353 (69.1339) +Bond time (%) = 1.5462 (3.9539) +Kspce time (%) = 4.17715 (10.6817) +Neigh time (%) = 4.37974 (11.1997) +Comm time (%) = 0.208052 (0.532026) +Outpt time (%) = 0.000296533 (0.000758287) +Other time (%) = 1.75896 (4.49797) + +FFT time (% of Kspce) = 0.535835 (12.8278) +FFT Gflps 3d (1d only) = 4.46931 11.0706 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 47957 ave 47957 max 47957 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 1.20281e+07 ave 1.20572e+07 max 1.1999e+07 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 48112468 +Ave neighs/atom = 375.879 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 11 +Dangerous builds = 0 From c414186e358199b3860f72d51832bdb1208a777a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:22:45 +0000 Subject: [PATCH 18/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7493 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_intro.html | 1 + doc/Section_intro.txt | 1 + 2 files changed, 2 insertions(+) diff --git a/doc/Section_intro.html b/doc/Section_intro.html index 9b278bfc8d..b4b158029d 100644 --- a/doc/Section_intro.html +++ b/doc/Section_intro.html @@ -109,6 +109,7 @@ it to LAMMPS.
    2. open-source distribution
    3. highly portable C++
    4. optional libraries used: MPI and single-processor FFT +
    5. GPU (CUDA and OpenCL) and OpenMP support for many code features
    6. easy to extend with new features and functionality
    7. runs from an input script
    8. syntax for defining and using variables and formulas diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt index bebab7a731..65ceac8fdc 100644 --- a/doc/Section_intro.txt +++ b/doc/Section_intro.txt @@ -105,6 +105,7 @@ General features :h4 open-source distribution highly portable C++ optional libraries used: MPI and single-processor FFT + GPU (CUDA and OpenCL) and OpenMP support for many code features easy to extend with new features and functionality runs from an input script syntax for defining and using variables and formulas From 9a3ab257bd1de9288716b2b1465a3e30b845eb7a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:39:21 +0000 Subject: [PATCH 19/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7495 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/colloid/log.colloid.28Mar11.linux.1 | 120 - examples/colloid/log.colloid.28Mar11.linux.4 | 120 - examples/comb/log.comb.Cu.28Mar11.linux.1 | 69 - examples/comb/log.comb.Cu.28Mar11.linux.4 | 69 - .../log.comb.Cu2O.elastic.28Mar11.linux.1 | 315 - .../log.comb.Cu2O.elastic.28Mar11.linux.4 | 315 - examples/comb/log.comb.Si.28Mar11.linux.1 | 69 - examples/comb/log.comb.Si.28Mar11.linux.4 | 69 - .../comb/log.comb.Si.elastic.28Mar11.linux.1 | 273 - .../comb/log.comb.Si.elastic.28Mar11.linux.4 | 273 - examples/crack/log.crack.28Mar11.linux.1 | 130 - examples/crack/log.crack.28Mar11.linux.4 | 130 - examples/dipole/log.dipole.28Mar11.linux.1 | 84 - examples/dipole/log.dipole.28Mar11.linux.4 | 84 - .../dreiding/log.dreiding.11Oct11.linux.1 | 97 - .../dreiding/log.dreiding.11Oct11.linux.4 | 121 - examples/eim/log.eim.28Mar11.linux.1 | 54 - examples/eim/log.eim.28Mar11.linux.4 | 54 - .../log.ellipse.gayberne.28Mar11.linux.1 | 156 - .../log.ellipse.gayberne.28Mar11.linux.4 | 156 - .../log.ellipse.resquared.28Mar11.linux.1 | 156 - .../log.ellipse.resquared.28Mar11.linux.4 | 156 - .../flow/log.flow.couette.28Mar11.linux.1 | 123 - .../flow/log.flow.couette.28Mar11.linux.4 | 123 - examples/flow/log.flow.pois.28Mar11.linux.1 | 123 - examples/flow/log.flow.pois.28Mar11.linux.4 | 123 - .../friction/log.friction.28Mar11.linux.1 | 141 - .../friction/log.friction.28Mar11.linux.4 | 141 - examples/gpu/in.gpu.melt.2.5 | 2 +- examples/gpu/in.gpu.melt.5.0 | 2 +- examples/gpu/in.gpu.phosphate | 2 +- examples/gpu/in.gpu.rhodo | 2 +- examples/hugoniostat/in.hugoniostat | 6 +- examples/indent/log.indent.28Mar11.linux.1 | 172 - examples/indent/log.indent.28Mar11.linux.4 | 172 - .../indent/log.indent.min.28Mar11.linux.1 | 404 - .../indent/log.indent.min.28Mar11.linux.4 | 386 - examples/meam/log.meam.28Mar11.linux.1 | 60 - examples/meam/log.meam.28Mar11.linux.4 | 60 - examples/meam/log.meam.shear.28Mar11.linux.1 | 165 - examples/meam/log.meam.shear.28Mar11.linux.4 | 165 - examples/melt/log.melt.28Mar11.linux.1 | 57 - examples/melt/log.melt.28Mar11.linux.4 | 57 - examples/micelle/log.micelle.28Mar11.linux.1 | 205 - examples/micelle/log.micelle.28Mar11.linux.4 | 205 - examples/min/log.min.28Mar11.linux.1 | 111 - examples/min/log.min.28Mar11.linux.4 | 111 - examples/msst/log.msst.28Mar11.linux.1 | 130 - examples/msst/log.msst.28Mar11.linux.4 | 130 - examples/neb/log.neb.hop1.28Mar11.linux.4 | 11 - examples/neb/log.neb.hop2.28Mar11.linux.4 | 19 - examples/nemd/log.nemd.28Mar11.linux.1 | 109 - examples/nemd/log.nemd.28Mar11.linux.4 | 109 - .../obstacle/log.obstacle.28Mar11.linux.1 | 135 - .../obstacle/log.obstacle.28Mar11.linux.4 | 135 - examples/peptide/log.peptide.28Mar11.linux.1 | 158 - examples/peptide/log.peptide.28Mar11.linux.4 | 158 - examples/peri/log.peri.28Mar11.linux.1 | 81 - examples/peri/log.peri.28Mar11.linux.4 | 81 - examples/pour/log.pour.28Mar11.linux.1 | 140 - examples/pour/log.pour.28Mar11.linux.4 | 140 - examples/pour/log.pour.2d.28Mar11.linux.1 | 93 - examples/pour/log.pour.2d.28Mar11.linux.4 | 93 - examples/prd/log.prd.0.28Mar11.linux.4 | 732 -- examples/prd/log.prd.1.28Mar11.linux.4 | 732 -- examples/prd/log.prd.2.28Mar11.linux.4 | 732 -- examples/prd/log.prd.28Mar11.linux.4 | 13 - examples/prd/log.prd.3.28Mar11.linux.4 | 732 -- examples/reax/in.reax.rdx | 3 +- examples/reax/in.reaxc.rdx | 1 - examples/reax/in.reaxc.tatb | 2 - examples/reax/log.reax.rdx.28Mar11.linux.1 | 78 - examples/reax/log.reax.rdx.28Mar11.linux.4 | 78 - examples/reax/log.reax.tatb.28Mar11.linux.1 | 97 - examples/reax/log.reax.tatb.28Mar11.linux.4 | 97 - examples/reax/log.reaxc.rdx.28Mar11.linux.1 | 79 - examples/reax/log.reaxc.rdx.28Mar11.linux.4 | 79 - examples/reax/log.reaxc.tatb.28Mar11.linux.1 | 95 - examples/reax/log.reaxc.tatb.28Mar11.linux.4 | 95 - examples/rigid/log.rigid.28Mar11.linux.1 | 306 - examples/rigid/log.rigid.28Mar11.linux.4 | 306 - .../rigid/log.rigid.poems.28Mar11.linux.1 | 306 - .../rigid/log.rigid.poems.28Mar11.linux.4 | 306 - .../rigid/log.rigid.poems2.28Mar11.linux.1 | 310 - .../rigid/log.rigid.poems2.28Mar11.linux.4 | 310 - examples/shear/log.shear.28Mar11.linux.1 | 161 - examples/shear/log.shear.28Mar11.linux.4 | 161 - examples/shear/log.shear.void.28Mar11.linux.1 | 162 - examples/shear/log.shear.void.28Mar11.linux.4 | 162 - examples/srd/log.srd.mixture.28Mar11.linux.1 | 220 - examples/srd/log.srd.mixture.28Mar11.linux.4 | 220 - examples/srd/log.srd.pure.28Mar11.linux.1 | 138 - examples/srd/log.srd.pure.28Mar11.linux.4 | 138 - examples/tad/log.tad.0.28Mar11.linux.3 | 7530 ----------------- examples/tad/log.tad.1.28Mar11.linux.3 | 2868 ------- examples/tad/log.tad.2.28Mar11.linux.3 | 2868 ------- examples/tad/log.tad.28Mar11.linux.3 | 39 - examples/tad/log.tad.neb.28Mar11.linux.3 | 487 -- 98 files changed, 8 insertions(+), 28545 deletions(-) delete mode 100644 examples/colloid/log.colloid.28Mar11.linux.1 delete mode 100644 examples/colloid/log.colloid.28Mar11.linux.4 delete mode 100644 examples/comb/log.comb.Cu.28Mar11.linux.1 delete mode 100644 examples/comb/log.comb.Cu.28Mar11.linux.4 delete mode 100644 examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.1 delete mode 100644 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examples/srd/log.srd.pure.28Mar11.linux.1 delete mode 100644 examples/srd/log.srd.pure.28Mar11.linux.4 delete mode 100644 examples/tad/log.tad.0.28Mar11.linux.3 delete mode 100644 examples/tad/log.tad.1.28Mar11.linux.3 delete mode 100644 examples/tad/log.tad.2.28Mar11.linux.3 delete mode 100644 examples/tad/log.tad.28Mar11.linux.3 delete mode 100644 examples/tad/log.tad.neb.28Mar11.linux.3 diff --git a/examples/colloid/log.colloid.28Mar11.linux.1 b/examples/colloid/log.colloid.28Mar11.linux.1 deleted file mode 100644 index 3b783c281f..0000000000 --- a/examples/colloid/log.colloid.28Mar11.linux.1 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (27 Mar 2011) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 861 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Memory usage per processor = 2.20285 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 - 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 - 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 - 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 - 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 - 5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577 - 6000 2.1073992 0.0076702482 2.1127279 0.097655994 21544.211 - 7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284 - 8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655 - 9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573 - 10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351 - 11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106 - 12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52 - 13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989 - 14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076 - 15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792 - 16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222 - 17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722 - 18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619 - 19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065 - 20000 2.0210256 0.032912604 2.0516927 0.4026689 6790.5438 - 21000 2.0347446 0.019902556 2.0523864 0.4007124 6532.5107 - 22000 2.0264802 0.027247056 2.0514756 0.41874743 6310.6473 - 23000 2.0284647 0.030679317 2.0568901 0.4253006 6110.0448 - 24000 1.9937762 0.06381727 2.0553781 0.49092603 5923.5093 - 25000 2.0353922 0.027248288 2.0603789 0.45091442 5737.0476 - 26000 2.0237478 0.037618141 2.0591174 0.53619978 5562.6505 - 27000 2.0242618 0.033821875 2.0558345 0.4959782 5460.2661 - 28000 2.0482322 0.01320251 2.0591589 0.44939498 5345.4687 - 29000 2.0287333 0.03621241 2.0626916 0.55562251 5180.2806 - 30000 2.0040988 0.059211727 2.0610838 0.61808251 5068.541 - 31000 2.0042212 0.061798172 2.0637924 0.64370526 4957.2604 - 32000 2.0245435 0.035546139 2.0578402 0.59067342 4872.1932 - 33000 1.9919557 0.078345663 2.0680881 0.68910022 4765.4334 - 34000 2.0262779 0.047027618 2.0710541 0.65966618 4657.8074 - 35000 1.9912139 0.080509163 2.0695106 0.69023472 4598.459 - 36000 2.0190325 0.053614947 2.0704041 0.67782728 4531.4932 - 37000 2.0131766 0.063296775 2.0742365 0.74369947 4450.7232 - 38000 2.0192742 0.059523787 2.0765544 0.72790998 4369.6931 - 39000 2.0259464 0.057405211 2.0811006 0.76212505 4290.5877 - 40000 2.0257778 0.050559606 2.0740865 0.75709818 4241.812 - 41000 2.0210186 0.056870746 2.0756437 0.76054223 4186.8833 - 42000 1.9726145 0.10828461 2.0787073 0.96623593 4130.8878 - 43000 2.0163335 0.068098169 2.0821913 0.7724108 4088.3897 - 44000 1.9702837 0.11909487 2.0871894 0.978469 4023.8067 - 45000 2.003942 0.090213491 2.0919289 0.92974367 3981.7386 - 46000 2.0200434 0.069364002 2.0871629 0.8297056 3926.0172 - 47000 2.041283 0.050439502 2.0894544 0.84552678 3880.6095 - 48000 2.0172704 0.082594045 2.097623 0.97243304 3823.5355 - 49000 2.0208893 0.082783178 2.101427 0.97976434 3742.0596 - 50000 1.9739277 0.11636826 2.0881027 1.0449823 3710.4102 -Loop time of 14.2309 on 1 procs for 50000 steps with 900 atoms - -Pair time (%) = 7.41369 (52.0957) -Neigh time (%) = 1.58633 (11.1471) -Comm time (%) = 0.34565 (2.42887) -Outpt time (%) = 0.344466 (2.42055) -Other time (%) = 4.54078 (31.9079) - -Nlocal: 900 ave 900 max 900 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 585 ave 585 max 585 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6048 ave 6048 max 6048 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 6048 -Ave neighs/atom = 6.72 -Neighbor list builds = 3124 -Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.28Mar11.linux.4 b/examples/colloid/log.colloid.28Mar11.linux.4 deleted file mode 100644 index 2f949db853..0000000000 --- a/examples/colloid/log.colloid.28Mar11.linux.4 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (27 Mar 2011) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 861 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Memory usage per processor = 2.10785 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 - 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 - 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 - 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 - 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 - 5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577 - 6000 2.1073955 0.0076739854 2.1127279 0.09765736 21544.21 - 7000 2.084383 -0.002011532 2.0800555 0.11035732 17791.249 - 8000 2.0697462 -0.0035908236 2.0638557 0.12727264 15495.564 - 9000 2.0565713 0.005100289 2.0593865 0.14847835 13885.03 - 10000 2.0498621 0.0063267281 2.0539112 0.15879624 12601.99 - 11000 2.0438679 0.018955755 2.0605527 0.18959409 11490.646 - 12000 2.053458 0.0044167998 2.0555932 0.19336438 10572.921 - 13000 2.0429256 0.013698073 2.0543538 0.21707695 9791.7501 - 14000 2.0132501 0.042422704 2.0534359 0.27926827 9147.46 - 15000 2.0501152 0.0064708164 2.0543081 0.25954559 8659.5624 - 16000 2.0371395 0.017291634 2.0521676 0.27240923 8172.3226 - 17000 2.0267747 0.025623672 2.0501464 0.32046495 7767.5953 - 18000 2.0422824 0.014182115 2.0541954 0.30856342 7387.0945 - 19000 2.0027128 0.050847835 2.0513354 0.39430768 7044.3881 - 20000 2.0325646 0.021042471 2.0513486 0.35372598 6769.9838 - 21000 2.0124313 0.042181593 2.0523768 0.4063794 6509.7544 - 22000 2.0156252 0.041583224 2.0549689 0.49055441 6281.6377 - 23000 2.0075157 0.050694007 2.0559791 0.45052595 6080.274 - 24000 2.0154057 0.036452118 2.0496185 0.48202632 5968.6572 - 25000 2.0327476 0.029856988 2.060346 0.45561293 5789.7049 - 26000 1.9897031 0.073921207 2.0614135 0.60112592 5586.2292 - 27000 2.0440727 0.021849226 2.0636507 0.4825674 5413.6275 - 28000 2.0045554 0.055337087 2.0576652 0.5591706 5298.2659 - 29000 2.027287 0.038894068 2.0639286 0.56087137 5177.1542 - 30000 2.0205914 0.043248372 2.0615947 0.53487433 5070.7318 - 31000 2.0184388 0.050748054 2.0669441 0.57538446 4976.0508 - 32000 2.0204751 0.051328968 2.0695591 0.64728677 4878.005 - 33000 2.0111467 0.060162066 2.0690742 0.62331567 4778.195 - 34000 2.0284013 0.037363433 2.0635109 0.59724203 4697.3593 - 35000 1.9845749 0.089467073 2.0718369 0.80254883 4596.7715 - 36000 2.0062209 0.06902456 2.0730164 0.7322564 4510.2606 - 37000 2.0232674 0.050125477 2.0711448 0.67066837 4442.9312 - 38000 2.0347246 0.038024633 2.0704884 0.64951947 4386.1564 - 39000 2.036067 0.047110384 2.0809151 0.69569962 4289.3392 - 40000 2.0172137 0.061776712 2.0767491 0.83452283 4219.7458 - 41000 2.0169547 0.064700391 2.079414 0.89024009 4172.0666 - 42000 1.9900577 0.089235744 2.0770823 0.85956089 4130.4701 - 43000 2.0171326 0.075093255 2.0899846 0.86806073 4054.2948 - 44000 2.0245424 0.062474807 2.0847677 0.87695757 3994.1455 - 45000 1.9781553 0.10428775 2.0802451 1.0152832 3960.5022 - 46000 2.0360719 0.056999986 2.0908095 0.78346649 3913.7871 - 47000 2.0117075 0.078216122 2.0876884 0.95590478 3872.147 - 48000 1.9995682 0.090946084 2.0882926 0.94568469 3834.7404 - 49000 1.9904732 0.10585353 2.0941151 0.97553505 3797.357 - 50000 2.0135224 0.080467977 2.0917532 0.94694354 3769.7374 -Loop time of 6.07169 on 4 procs for 50000 steps with 900 atoms - -Pair time (%) = 1.86265 (30.6775) -Neigh time (%) = 0.397185 (6.54159) -Comm time (%) = 1.58736 (26.1436) -Outpt time (%) = 0.248944 (4.10007) -Other time (%) = 1.97556 (32.5373) - -Nlocal: 225 ave 237 max 201 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 316.25 ave 350 max 291 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 1511.25 ave 1653 max 1354 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 6045 -Ave neighs/atom = 6.71667 -Neighbor list builds = 3136 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu.28Mar11.linux.1 b/examples/comb/log.comb.Cu.28Mar11.linux.1 deleted file mode 100644 index 6bc271a352..0000000000 --- a/examples/comb/log.comb.Cu.28Mar11.linux.1 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pure Cu crystal, structure created by LAMMPS, qeq off - -units metal -atom_style charge -dimension 3 -boundary p p p - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 256 atoms -mass 1 63.54 - -pair_style comb -pair_coeff * * ffield.comb Cu - -neighbor 0.5 bin -neigh_modify every 1 delay 1 check yes - -#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz -#dump_modify 1 append yes element Cu - -fix 1 all nve -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz -thermo_modify norm yes -velocity all create 10.1 2398378 -thermo 1 -run 10 -Memory usage per processor = 2.80471 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz - 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 - 1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0 - 2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0 - 3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0 - 4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0 - 5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0 - 6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0 - 7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0 - 8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0 - 9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0 - 10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0 -Loop time of 0.802534 on 1 procs for 10 steps with 256 atoms - -Pair time (%) = 0.80151 (99.8723) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000503063 (0.0626843) -Outpt time (%) = 0.000286579 (0.0357093) -Other time (%) = 0.000234842 (0.0292626) - -Nlocal: 256 ave 256 max 256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4375 ave 4375 max 4375 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 172544 ave 172544 max 172544 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 172544 -Ave neighs/atom = 674 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu.28Mar11.linux.4 b/examples/comb/log.comb.Cu.28Mar11.linux.4 deleted file mode 100644 index 9de8763515..0000000000 --- a/examples/comb/log.comb.Cu.28Mar11.linux.4 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pure Cu crystal, structure created by LAMMPS, qeq off - -units metal -atom_style charge -dimension 3 -boundary p p p - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 256 atoms -mass 1 63.54 - -pair_style comb -pair_coeff * * ffield.comb Cu - -neighbor 0.5 bin -neigh_modify every 1 delay 1 check yes - -#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz -#dump_modify 1 append yes element Cu - -fix 1 all nve -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz -thermo_modify norm yes -velocity all create 10.1 2398378 -thermo 1 -run 10 -Memory usage per processor = 2.29838 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz - 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 - 1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0 - 2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0 - 3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0 - 4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0 - 5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0 - 6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0 - 7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0 - 8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0 - 9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0 - 10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0 -Loop time of 0.202334 on 4 procs for 10 steps with 256 atoms - -Pair time (%) = 0.197941 (97.8289) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0038377 (1.89672) -Outpt time (%) = 0.000359058 (0.177458) -Other time (%) = 0.000196099 (0.0969187) - -Nlocal: 64 ave 64 max 64 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2971 ave 2971 max 2971 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 43136 ave 43136 max 43136 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 172544 -Ave neighs/atom = 674 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.1 b/examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.1 deleted file mode 100644 index 057d96d0f7..0000000000 --- a/examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.1 +++ /dev/null @@ -1,315 +0,0 @@ -LAMMPS (27 Mar 2011) -# Cu2O crystal, qeq on, minimizes, then calculates elastic constants - -units metal -atom_style charge -dimension 3 -boundary p p p - -read_data data.Cu2O - triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) - 1 by 1 by 1 processor grid - 1296 atoms -mass 1 63.54 -group type1 type 1 -864 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -mass 2 16.00 -group type2 type 2 -432 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 - -velocity all create 1.0 277387 - -pair_style comb -pair_coeff * * ffield.comb Cu O - -neighbor 0.5 bin -neigh_modify every 20 delay 0 check no - -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol -thermo_modify norm yes -thermo 1 -fix 1 all nve -fix 2 all qeq/comb 1 0.0001 - -#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz -#dump_modify 1 element Cu O - -run 2 -Memory usage per processor = 5.54555 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume - 0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.72421193 -1.4484239 25.62 25.62 25.62 16816.568 - 1 0.99888668 -3.8382371 -3.8383662 -0.98185761 -2.8565085 0.72421093 -1.4484219 25.62 25.62 25.62 16816.568 - 2 0.99630957 -3.8382376 -3.8383663 -0.98186477 -2.8565015 0.7242097 -1.4484194 25.62 25.62 25.62 16816.568 -Loop time of 2.50572 on 1 procs for 2 steps with 1296 atoms - -Pair time (%) = 0.309569 (12.3545) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000235319 (0.00939126) -Outpt time (%) = 0.000140905 (0.00562334) -Other time (%) = 2.19578 (87.6305) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -fix 1 all box/relax aniso 0.0 vmax 0.001 -minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 6.84256 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume - 2 0.99630957 -3.845015 -3.8451437 -0.97307269 -2.872071 0.7242097 -1.4484194 25.62 25.62 25.62 16816.568 - 3 0.99630957 -3.8450358 -3.8451645 -0.96977625 -2.8753882 0.7242097 -1.4484194 25.59438 25.594381 25.59438 16766.17 - 4 0.99630957 -3.8450358 -3.8451645 -0.96977625 -2.8753882 0.7242097 -1.4484194 25.59438 25.594381 25.59438 16766.17 -Loop time of 2.3633 on 1 procs for 2 steps with 1296 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -3.8451437267 -3.84516448476 -3.84516448476 - Force two-norm initial, final = 14.0243 26.0587 - Force max component initial, final = 8.07088 15.0312 - Final line search alpha, max atom move = 1.62423e-08 2.44141e-07 - Iterations, force evaluations = 2 14 - -Pair time (%) = 2.35645 (99.7102) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00155354 (0.0657359) -Outpt time (%) = 6.8903e-05 (0.00291554) -Other time (%) = 0.00522709 (0.221178) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 -min_modify dmax 0.2 line quadratic - -unfix 1 -fix 1 all nve -run 1 -Memory usage per processor = 5.7222 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume - 4 0.99630957 -3.8450358 -3.8451645 -0.96977625 -2.8753882 0.72227767 -1.4445553 25.59438 25.594381 25.59438 16766.17 - 5 0.99306642 -3.8417608 -3.8418891 -0.98316073 -2.8587283 0.7222782 -1.4445564 25.59438 25.594381 25.59438 16766.17 -Loop time of 1.11878 on 1 procs for 1 steps with 1296 atoms - -Pair time (%) = 0.159516 (14.258) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000136137 (0.0121683) -Outpt time (%) = 8.70228e-05 (0.00777836) -Other time (%) = 0.959042 (85.722) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -unfix 2 -#undump 1 - -### copy lines after this to any input script for elastic calculations ### -## Elastic constants calculations: strain box, measure box stress -## strain x, measure s_x, s_y, s_z, s_yz: -## calculates C11, C12, C13 and C14 - -fix 2 all deform 1 x scale 1.0001 remap x -compute perfx all stress/atom pair -compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] -thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost -run 10 -Memory usage per processor = 5.98075 Mbytes -Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] - 5 25.59438 25.594381 25.59438 0 0 0 -23857347 -23854274 -23856348 -44222.028 -67044.325 -59938.384 - 6 25.594636 25.594381 25.59438 0 0 0 -23857347 -23854274 -23856348 -44222.028 -67044.325 -59938.384 - 7 25.594892 25.594381 25.59438 0 0 0 -23528290 -23833303 -23835377 -44220.96 -67042.938 -59932.976 - 8 25.595148 25.594381 25.59438 0 0 0 -23199233 -23812337 -23814412 -44219.892 -67041.552 -59927.569 - 9 25.595404 25.594381 25.59438 0 0 0 -22870176 -23791377 -23793451 -44218.824 -67040.166 -59922.162 - 10 25.59566 25.594381 25.59438 0 0 0 -22541119 -23770422 -23772497 -44217.757 -67038.78 -59916.756 - 11 25.595916 25.594381 25.59438 0 0 0 -22212062 -23749473 -23751547 -44216.69 -67037.395 -59911.349 - 12 25.596172 25.594381 25.59438 0 0 0 -21883006 -23728529 -23730604 -44215.624 -67036.01 -59905.943 - 13 25.596428 25.594381 25.59438 0 0 0 -21553950 -23707591 -23709665 -44214.559 -67034.624 -59900.537 - 14 25.596684 25.594381 25.59438 0 0 0 -21224894 -23686658 -23688732 -44213.493 -67033.238 -59895.132 - 15 25.59694 25.594381 25.59438 0 0 0 -20895838 -23665731 -23667805 -44212.427 -67031.853 -59889.727 -Loop time of 1.73011 on 1 procs for 10 steps with 1296 atoms - -Pair time (%) = 1.72171 (99.5144) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0015142 (0.0875201) -Outpt time (%) = 0.00608492 (0.351706) -Other time (%) = 0.000802755 (0.046399) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain z, measure s_z: calculates C33 - -fix 2 all deform 1 z scale 1.0001 remap x -compute perfz all stress/atom pair -compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] -thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] -run 10 -Memory usage per processor = 6.49784 Mbytes -Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] - 15 25.59694 25.594381 25.59438 0 0 0 -20566782 -23644809 -23646883 -44211.362 -67030.467 -59884.323 - 16 25.59694 25.594381 25.594636 0 0 0 -20566782 -23644809 -23646883 -44211.362 -67030.467 -59884.323 - 17 25.59694 25.594381 25.594892 0 0 0 -20545864 -23623833 -23317879 -44205.686 -67029.08 -59883.21 - 18 25.59694 25.594381 25.595148 0 0 0 -20524951 -23602862 -22988874 -44200.011 -67027.694 -59882.097 - 19 25.59694 25.594381 25.595404 0 0 0 -20504043 -23581897 -22659870 -44194.336 -67026.307 -59880.984 - 20 25.59694 25.594381 25.59566 0 0 0 -20483141 -23560937 -22330866 -44188.661 -67024.921 -59879.872 - 21 25.59694 25.594381 25.595916 0 0 0 -20462244 -23539983 -22001862 -44182.986 -67023.535 -59878.76 - 22 25.59694 25.594381 25.596172 0 0 0 -20441353 -23519034 -21672859 -44177.311 -67022.148 -59877.647 - 23 25.59694 25.594381 25.596428 0 0 0 -20420468 -23498091 -21343855 -44171.636 -67020.762 -59876.536 - 24 25.59694 25.594381 25.596683 0 0 0 -20399588 -23477153 -21014852 -44165.962 -67019.375 -59875.424 - 25 25.59694 25.594381 25.596939 0 0 0 -20378713 -23456221 -20685849 -44160.287 -67017.989 -59874.312 -Loop time of 1.72041 on 1 procs for 10 steps with 1296 atoms - -Pair time (%) = 1.71271 (99.5523) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00122261 (0.0710651) -Outpt time (%) = 0.00582957 (0.338848) -Other time (%) = 0.000650644 (0.0378192) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain yz, measure s_yz: calculates C44 - -fix 2 all deform 1 yz erate 0.0001 remap x -compute perfyz all stress/atom pair -compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] -thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] -run 10 -Memory usage per processor = 7.01493 Mbytes -Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] - 25 25.59694 25.594381 25.596939 0 0 0 -20357844 -23435294 -20356846 -44154.613 -67016.603 -59873.2 - 26 25.59694 25.594381 25.596939 0 0 5.1193879e-07 -20357844 -23435294 -20356846 -44154.613 -67016.603 -59873.2 - 27 25.59694 25.594381 25.596939 0 0 1.0238776e-06 -20357844 -23435294 -20356846 -44154.607 -67016.597 -59608.802 - 28 25.59694 25.594381 25.596939 0 0 1.5358164e-06 -20357844 -23435294 -20356846 -44154.601 -67016.592 -59344.404 - 29 25.59694 25.594381 25.596939 0 0 2.0477552e-06 -20357844 -23435294 -20356846 -44154.595 -67016.586 -59080.005 - 30 25.59694 25.594381 25.596939 0 0 2.5596939e-06 -20357844 -23435294 -20356846 -44154.589 -67016.58 -58815.607 - 31 25.59694 25.594381 25.596939 0 0 3.0716327e-06 -20357844 -23435294 -20356845 -44154.583 -67016.575 -58551.209 - 32 25.59694 25.594381 25.596939 0 0 3.5835715e-06 -20357844 -23435294 -20356845 -44154.577 -67016.569 -58286.811 - 33 25.59694 25.594381 25.596939 0 0 4.0955103e-06 -20357844 -23435294 -20356845 -44154.571 -67016.563 -58022.413 - 34 25.59694 25.594381 25.596939 0 0 4.6074491e-06 -20357844 -23435294 -20356845 -44154.565 -67016.558 -57758.014 - 35 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357844 -23435294 -20356845 -44154.559 -67016.552 -57493.616 -Loop time of 1.71669 on 1 procs for 10 steps with 1296 atoms - -Pair time (%) = 1.70907 (99.5561) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118637 (0.0691079) -Outpt time (%) = 0.00573516 (0.334082) -Other time (%) = 0.000698328 (0.0406787) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain xy, measure s_xy: calculates C66 - -fix 2 all deform 1 xy erate 0.0001 remap x -compute perfxy all stress/atom pair -compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] -thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] -run 10 -Memory usage per processor = 7.53202 Mbytes -Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] - 35 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357844 -23435294 -20356845 -44154.553 -67016.546 -57229.218 - 36 25.59694 25.594381 25.596939 5.1188761e-07 0 5.1193879e-06 -20357844 -23435294 -20356845 -44154.553 -67016.546 -57229.218 - 37 25.59694 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43890.216 -67016.542 -57229.211 - 38 25.59694 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43625.88 -67016.537 -57229.203 - 39 25.59694 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43361.543 -67016.533 -57229.196 - 40 25.59694 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43097.206 -67016.528 -57229.189 - 41 25.59694 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42832.87 -67016.523 -57229.181 - 42 25.59694 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42568.533 -67016.519 -57229.174 - 43 25.59694 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42304.196 -67016.514 -57229.167 - 44 25.59694 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42039.86 -67016.51 -57229.159 - 45 25.59694 25.594381 25.596939 5.1188761e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -41775.523 -67016.505 -57229.152 -Loop time of 1.7178 on 1 procs for 10 steps with 1296 atoms - -Pair time (%) = 1.71014 (99.5539) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00127482 (0.0742126) -Outpt time (%) = 0.00568557 (0.33098) -Other time (%) = 0.000703096 (0.0409301) - -Nlocal: 1296 ave 1296 max 1296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8243 ave 8243 max 8243 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 810432 ave 810432 max 810432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.4 b/examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.4 deleted file mode 100644 index c9df212e51..0000000000 --- a/examples/comb/log.comb.Cu2O.elastic.28Mar11.linux.4 +++ /dev/null @@ -1,315 +0,0 @@ -LAMMPS (27 Mar 2011) -# Cu2O crystal, qeq on, minimizes, then calculates elastic constants - -units metal -atom_style charge -dimension 3 -boundary p p p - -read_data data.Cu2O - triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) - 1 by 2 by 2 processor grid - 1296 atoms -mass 1 63.54 -group type1 type 1 -864 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -mass 2 16.00 -group type2 type 2 -432 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 - -velocity all create 1.0 277387 - -pair_style comb -pair_coeff * * ffield.comb Cu O - -neighbor 0.5 bin -neigh_modify every 20 delay 0 check no - -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol -thermo_modify norm yes -thermo 1 -fix 1 all nve -fix 2 all qeq/comb 1 0.0001 - -#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz -#dump_modify 1 element Cu O - -run 2 -Memory usage per processor = 2.98849 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume - 0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7250204 -1.4500408 25.62 25.62 25.62 16816.568 - 1 0.99832063 -3.8339963 -3.8341252 -0.98121146 -2.8529137 0.72501959 -1.4500392 25.62 25.62 25.62 16816.568 - 2 0.99477315 -3.8339968 -3.8341253 -0.98121736 -2.8529079 0.72501849 -1.450037 25.62 25.62 25.62 16816.568 -Loop time of 0.649422 on 4 procs for 2 steps with 1296 atoms - -Pair time (%) = 0.0756464 (11.6483) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136131 (0.209619) -Outpt time (%) = 0.000139356 (0.0214584) -Other time (%) = 0.572275 (88.1207) - -Nlocal: 324 ave 324 max 324 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4943 ave 4943 max 4943 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 202608 max 202608 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -fix 1 all box/relax aniso 0.0 vmax 0.001 -minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 4.17364 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume - 2 0.99477315 -3.8448334 -3.8449619 -0.96671781 -2.8782441 0.72501849 -1.450037 25.62 25.62 25.62 16816.568 - 3 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.72501849 -1.450037 25.594519 25.594381 25.59438 16766.261 - 4 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.72501849 -1.450037 25.594519 25.594381 25.59438 16766.261 -Loop time of 0.600445 on 4 procs for 2 steps with 1296 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -3.8449619337 -3.84498261759 -3.84498261759 - Force two-norm initial, final = 13.89 26.1585 - Force max component initial, final = 7.99462 15.1024 - Final line search alpha, max atom move = 1.61657e-08 2.44141e-07 - Iterations, force evaluations = 2 14 - -Pair time (%) = 0.58064 (96.7016) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0166085 (2.76603) -Outpt time (%) = 5.75781e-05 (0.00958924) -Other time (%) = 0.00313872 (0.522733) - -Nlocal: 324 ave 331 max 321 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 4943 ave 4946 max 4936 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 207074 max 200694 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 -min_modify dmax 0.2 line quadratic - -unfix 1 -fix 1 all nve -run 1 -Memory usage per processor = 3.14651 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume - 4 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.7219669 -1.4439338 25.594519 25.594381 25.59438 16766.261 - 5 0.99149942 -3.839274 -3.839402 -0.9840769 -2.8553251 0.72196775 -1.4439355 25.594519 25.594381 25.59438 16766.261 -Loop time of 0.308691 on 4 procs for 1 steps with 1296 atoms - -Pair time (%) = 0.038758 (12.5556) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00141472 (0.458295) -Outpt time (%) = 7.1466e-05 (0.0231513) -Other time (%) = 0.268447 (86.963) - -Nlocal: 324 ave 333 max 320 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 4943 ave 4947 max 4934 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 208350 max 200056 min -Histogram: 2 0 1 0 0 0 0 0 0 1 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -unfix 2 -#undump 1 - -### copy lines after this to any input script for elastic calculations ### -## Elastic constants calculations: strain box, measure box stress -## strain x, measure s_x, s_y, s_z, s_yz: -## calculates C11, C12, C13 and C14 - -fix 2 all deform 1 x scale 1.0001 remap x -compute perfx all stress/atom pair -compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] -thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost -run 10 -Memory usage per processor = 3.38354 Mbytes -Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] - 5 25.594519 25.594381 25.59438 0 0 0 -23724673 -23883860 -23885828 -18837.532 -68466.96 -61872.751 - 6 25.594775 25.594381 25.59438 0 0 0 -23724673 -23883860 -23885828 -18837.532 -68466.96 -61872.751 - 7 25.595031 25.594381 25.59438 0 0 0 -23395545 -23862932 -23864900 -18836.656 -68465.521 -61867.388 - 8 25.595287 25.594381 25.59438 0 0 0 -23066417 -23842010 -23843978 -18835.782 -68464.082 -61862.025 - 9 25.595543 25.594381 25.59438 0 0 0 -22737289 -23821093 -23823061 -18834.907 -68462.645 -61856.662 - 10 25.595799 25.594381 25.59438 0 0 0 -22408162 -23800182 -23802150 -18834.033 -68461.207 -61851.299 - 11 25.596055 25.594381 25.59438 0 0 0 -22079034 -23779276 -23781244 -18833.16 -68459.769 -61845.937 - 12 25.596311 25.594381 25.59438 0 0 0 -21749907 -23758375 -23760343 -18832.287 -68458.331 -61840.575 - 13 25.596567 25.594381 25.59438 0 0 0 -21420780 -23737480 -23739449 -18831.414 -68456.893 -61835.213 - 14 25.596822 25.594381 25.59438 0 0 0 -21091653 -23716591 -23718559 -18830.541 -68455.455 -61829.852 - 15 25.597078 25.594381 25.59438 0 0 0 -20762526 -23695707 -23697675 -18829.669 -68454.017 -61824.492 -Loop time of 0.438967 on 4 procs for 10 steps with 1296 atoms - -Pair time (%) = 0.415694 (94.6982) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0144061 (3.28183) -Outpt time (%) = 0.00844461 (1.92375) -Other time (%) = 0.000422597 (0.0962708) - -Nlocal: 324 ave 333 max 319 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 4943 ave 4948 max 4934 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 208350 max 199418 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain z, measure s_z: calculates C33 - -fix 2 all deform 1 z scale 1.0001 remap x -compute perfz all stress/atom pair -compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] -thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] -run 10 -Memory usage per processor = 3.8576 Mbytes -Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] - 15 25.597078 25.594381 25.59438 0 0 0 -20433400 -23674828 -23676797 -18828.796 -68452.579 -61819.131 - 16 25.597078 25.594381 25.594636 0 0 0 -20433400 -23674828 -23676797 -18828.796 -68452.579 -61819.131 - 17 25.597078 25.594381 25.594892 0 0 0 -20412525 -23653892 -23347726 -18823.344 -68451.141 -61818.018 - 18 25.597078 25.594381 25.595148 0 0 0 -20391655 -23632962 -23018656 -18817.892 -68449.702 -61816.905 - 19 25.597078 25.594381 25.595404 0 0 0 -20370791 -23612037 -22689585 -18812.441 -68448.264 -61815.793 - 20 25.597078 25.594381 25.59566 0 0 0 -20349932 -23591118 -22360515 -18806.99 -68446.826 -61814.68 - 21 25.597078 25.594381 25.595916 0 0 0 -20329079 -23570204 -22031445 -18801.538 -68445.388 -61813.567 - 22 25.597078 25.594381 25.596172 0 0 0 -20308231 -23549295 -21702375 -18796.087 -68443.95 -61812.455 - 23 25.597078 25.594381 25.596428 0 0 0 -20287389 -23528392 -21373306 -18790.636 -68442.512 -61811.343 - 24 25.597078 25.594381 25.596683 0 0 0 -20266552 -23507494 -21044236 -18785.185 -68441.074 -61810.231 - 25 25.597078 25.594381 25.596939 0 0 0 -20245721 -23486602 -20715167 -18779.734 -68439.636 -61809.119 -Loop time of 0.438571 on 4 procs for 10 steps with 1296 atoms - -Pair time (%) = 0.415724 (94.7906) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0140231 (3.19746) -Outpt time (%) = 0.00841451 (1.91862) -Other time (%) = 0.000409245 (0.0933134) - -Nlocal: 324 ave 333 max 319 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 4943 ave 4948 max 4934 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 208350 max 199418 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain yz, measure s_yz: calculates C44 - -fix 2 all deform 1 yz erate 0.0001 remap x -compute perfyz all stress/atom pair -compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] -thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] -run 10 -Memory usage per processor = 4.33166 Mbytes -Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] - 25 25.597078 25.594381 25.596939 0 0 0 -20224895 -23465716 -20386098 -18774.283 -68438.199 -61808.007 - 26 25.597078 25.594381 25.596939 0 0 5.1193879e-07 -20224895 -23465716 -20386098 -18774.283 -68438.199 -61808.007 - 27 25.597078 25.594381 25.596939 0 0 1.0238776e-06 -20224895 -23465716 -20386098 -18774.277 -68438.194 -61543.649 - 28 25.597078 25.594381 25.596939 0 0 1.5358164e-06 -20224895 -23465716 -20386098 -18774.271 -68438.189 -61279.291 - 29 25.597078 25.594381 25.596939 0 0 2.0477552e-06 -20224895 -23465716 -20386098 -18774.264 -68438.185 -61014.933 - 30 25.597078 25.594381 25.596939 0 0 2.5596939e-06 -20224895 -23465716 -20386098 -18774.258 -68438.18 -60750.575 - 31 25.597078 25.594381 25.596939 0 0 3.0716327e-06 -20224895 -23465716 -20386098 -18774.252 -68438.175 -60486.217 - 32 25.597078 25.594381 25.596939 0 0 3.5835715e-06 -20224895 -23465716 -20386098 -18774.245 -68438.171 -60221.859 - 33 25.597078 25.594381 25.596939 0 0 4.0955103e-06 -20224895 -23465716 -20386098 -18774.239 -68438.166 -59957.501 - 34 25.597078 25.594381 25.596939 0 0 4.6074491e-06 -20224895 -23465716 -20386098 -18774.233 -68438.161 -59693.142 - 35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.227 -68438.157 -59428.784 -Loop time of 0.438326 on 4 procs for 10 steps with 1296 atoms - -Pair time (%) = 0.415411 (94.772) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0141624 (3.23101) -Outpt time (%) = 0.00836039 (1.90734) -Other time (%) = 0.000393033 (0.0896667) - -Nlocal: 324 ave 333 max 319 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 4943 ave 4948 max 4934 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 208350 max 199418 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain xy, measure s_xy: calculates C66 - -fix 2 all deform 1 xy erate 0.0001 remap x -compute perfxy all stress/atom pair -compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] -thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] -run 10 -Memory usage per processor = 4.80572 Mbytes -Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] - 35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.22 -68438.152 -59164.426 - 36 25.597078 25.594381 25.596939 5.1188762e-07 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.22 -68438.152 -59164.426 - 37 25.597078 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -18509.926 -68438.147 -59164.419 - 38 25.597078 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -18245.633 -68438.143 -59164.411 - 39 25.597078 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17981.339 -68438.138 -59164.403 - 40 25.597078 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17717.045 -68438.134 -59164.396 - 41 25.597078 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17452.751 -68438.129 -59164.388 - 42 25.597078 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17188.458 -68438.124 -59164.38 - 43 25.597078 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16924.164 -68438.12 -59164.373 - 44 25.597078 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16659.87 -68438.115 -59164.365 - 45 25.597078 25.594381 25.596939 5.1188762e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16395.577 -68438.111 -59164.357 -Loop time of 0.438004 on 4 procs for 10 steps with 1296 atoms - -Pair time (%) = 0.415312 (94.8193) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0140703 (3.21238) -Outpt time (%) = 0.00822508 (1.87786) -Other time (%) = 0.000396073 (0.0904268) - -Nlocal: 324 ave 333 max 319 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 4943 ave 4948 max 4934 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 202608 ave 208350 max 199418 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 810432 -Ave neighs/atom = 625.333 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.28Mar11.linux.1 b/examples/comb/log.comb.Si.28Mar11.linux.1 deleted file mode 100644 index fc37a7d39f..0000000000 --- a/examples/comb/log.comb.Si.28Mar11.linux.1 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pure Si crystal, structure created by LAMMPS, qeq off - -units metal -atom_style charge -dimension 3 -boundary p p p - -lattice diamond 5.43 -Lattice spacing in x,y,z = 5.43 5.43 5.43 -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 512 atoms -mass 1 29.0 - -pair_style comb -pair_coeff * * ffield.comb Si - -neighbor 0.5 bin -neigh_modify every 1 delay 1 check yes - -#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz -#dump_modify 1 append yes element Si - -fix 1 all nve -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz -thermo_modify norm yes -velocity all create 10.1 2398378 -thermo 1 -run 10 -Memory usage per processor = 3.18525 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz - 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 - 1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0 - 2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0 - 3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0 - 4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0 - 5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0 - 6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0 - 7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0 - 8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0 - 9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0 - 10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0 -Loop time of 0.449238 on 1 procs for 10 steps with 512 atoms - -Pair time (%) = 0.447972 (99.7182) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000600338 (0.133635) -Outpt time (%) = 0.000299215 (0.0666051) -Other time (%) = 0.000366449 (0.0815713) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.28Mar11.linux.4 b/examples/comb/log.comb.Si.28Mar11.linux.4 deleted file mode 100644 index d90129ad9d..0000000000 --- a/examples/comb/log.comb.Si.28Mar11.linux.4 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pure Si crystal, structure created by LAMMPS, qeq off - -units metal -atom_style charge -dimension 3 -boundary p p p - -lattice diamond 5.43 -Lattice spacing in x,y,z = 5.43 5.43 5.43 -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 512 atoms -mass 1 29.0 - -pair_style comb -pair_coeff * * ffield.comb Si - -neighbor 0.5 bin -neigh_modify every 1 delay 1 check yes - -#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz -#dump_modify 1 append yes element Si - -fix 1 all nve -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz -thermo_modify norm yes -velocity all create 10.1 2398378 -thermo 1 -run 10 -Memory usage per processor = 2.33625 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz - 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 - 1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0 - 2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0 - 3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0 - 4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0 - 5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0 - 6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0 - 7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0 - 8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0 - 9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0 - 10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0 -Loop time of 0.118667 on 4 procs for 10 steps with 512 atoms - -Pair time (%) = 0.112987 (95.2134) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00507617 (4.27764) -Outpt time (%) = 0.000378549 (0.319) -Other time (%) = 0.000225365 (0.189913) - -Nlocal: 128 ave 128 max 128 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3073 ave 3073 max 3073 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 53248 max 53248 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.elastic.28Mar11.linux.1 b/examples/comb/log.comb.Si.elastic.28Mar11.linux.1 deleted file mode 100644 index f4733d06ca..0000000000 --- a/examples/comb/log.comb.Si.elastic.28Mar11.linux.1 +++ /dev/null @@ -1,273 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg - -units metal -atom_style charge -dimension 3 -boundary p p p - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 512 atoms -mass 1 29.0 -change_box triclinic - -velocity all create 1.0 277387 - -pair_style comb -pair_coeff * * ffield.comb Si - -neighbor 0.5 bin -neigh_modify every 20 delay 0 check no - -fix 1 all box/relax aniso 0.0 vmax 0.001 -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz -thermo_modify norm yes -thermo 1 -minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.87189 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul - 0 1 -4.6295947 -4.6297237 -4.6297237 0 - 1 1 -4.6295963 -4.6297253 -4.6297253 0 - 2 1 -4.6295965 -4.6297255 -4.6297255 0 - 3 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.768104 on 1 procs for 3 steps with 512 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -4.62972371535 -4.62972550036 -4.62972550036 - Force two-norm initial, final = 5.86582 0.235602 - Force max component initial, final = 3.38663 0.136025 - Final line search alpha, max atom move = 0.000114869 1.5625e-05 - Iterations, force evaluations = 3 16 - -Pair time (%) = 0.763957 (99.46) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010047 (0.130802) -Outpt time (%) = 7.00951e-05 (0.00912572) -Other time (%) = 0.00307274 (0.400042) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 -min_modify dmax 0.2 line quadratic - -unfix 1 -run 1 -WARNING: No fixes defined, atoms won't move -Memory usage per processor = 2.88007 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul - 3 1 -4.6295965 -4.6297255 -4.6297255 0 - 4 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.0448351 on 1 procs for 1 steps with 512 atoms - -Pair time (%) = 0.0447428 (99.7942) -Neigh time (%) = 0 (0) -Comm time (%) = 5.81741e-05 (0.129751) -Outpt time (%) = 1.5974e-05 (0.0356284) -Other time (%) = 1.81198e-05 (0.0404144) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -### copy lines after this to any input script for elastic calculations ### -## Elastic constants calculations: strain box, measure box stress -## strain x, measure s_x, s_y, s_z, s_yz: -## calculates C11, C12, C13 and C14 - -fix 2 all deform 1 x scale 1.0001 remap x -compute perfx all stress/atom pair -compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] -thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost -run 10 -Memory usage per processor = 3.33784 Mbytes -Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] - 4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 1.9450404e-06 2.4752556e-06 -1.6071587e-06 - 5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 1.8110987e-06 2.6015226e-06 -1.1358357e-06 - 6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 -4.4966424e-06 1.848553e-07 -2.2958737e-06 - 7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.85 372612.85 2.4287963e-06 2.6615821e-06 -1.9832618e-06 - 8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 2.4447348e-06 2.4469323e-06 -8.4990897e-07 - 9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 4.0363922e-06 -5.9982754e-06 -2.3201799e-06 - 10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 2.8253812e-06 2.5964234e-06 -8.931554e-07 - 11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 2.3933505e-06 2.283704e-06 -3.9266049e-07 - 12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.2037259e-06 2.6987214e-06 3.737462e-07 - 13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 2.6802555e-06 2.9969439e-06 1.7521287e-07 - 14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 4.4634386e-06 -4.2738918e-06 3.2367003e-07 -Loop time of 0.48314 on 1 procs for 10 steps with 512 atoms - -Pair time (%) = 0.479521 (99.2508) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000623703 (0.129094) -Outpt time (%) = 0.0027349 (0.566067) -Other time (%) = 0.000261068 (0.0540357) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain z, measure s_z: calculates C33 - -fix 2 all deform 1 z scale 1.0001 remap x -compute perfz all stress/atom pair -compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] -thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] -run 10 -Memory usage per processor = 3.7956 Mbytes -Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] - 14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 1.3848713e-06 1.8198295e-06 -3.1488289e-06 - 15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 1.4477769e-06 2.1276907e-06 -2.7563351e-06 - 16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.1162843e-06 -3.0681281e-06 -1.8698946e-06 - 17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 1.5226892e-06 3.1081802e-06 -2.6821714e-06 - 18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 -7.5700513e-07 1.7188656e-06 4.1051196e-06 - 19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -1.4391091e-06 2.0797417e-06 3.9123487e-06 - 20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -1.5213551e-06 1.9181068e-06 -2.1773741e-06 - 21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -1.4238005e-06 1.7984361e-06 -2.0333083e-06 - 22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 4.4088785e-06 2.5805071e-06 -2.1480169e-06 - 23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 -9.3407459e-07 2.1740278e-06 -1.3082692e-06 - 24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -1.7972725e-06 2.108669e-06 -1.6910019e-06 -Loop time of 0.48289 on 1 procs for 10 steps with 512 atoms - -Pair time (%) = 0.479337 (99.2643) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000632048 (0.130889) -Outpt time (%) = 0.0026505 (0.548883) -Other time (%) = 0.00026989 (0.0558906) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain yz, measure s_yz: calculates C44 - -fix 2 all deform 1 yz erate 0.0001 remap x -compute perfyz all stress/atom pair -compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] -thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] -run 10 -Memory usage per processor = 4.25336 Mbytes -Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] - 24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 -1.7548117e-06 3.6087566e-06 -3.6198628e-06 - 25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 -1.7167978e-06 3.4304272e-06 -2.9804569e-06 - 26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 -1.8729445e-06 4.5840765e-06 243.65136 - 27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 -1.2316967e-06 2.6286266e-06 487.30276 - 28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 -1.3251453e-06 2.7225014e-06 730.95419 - 29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 -8.5464495e-07 -6.3592996e-07 974.60551 - 30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 -1.7272259e-06 2.0497545e-06 1218.2569 - 31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 -4.6626464e-07 2.1955509e-06 1461.9083 - 32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 -1.1296433e-06 2.2397275e-06 1705.5598 - 33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 -1.388603e-06 1.2425658e-06 1949.2111 - 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -1.1793341e-06 1.7092936e-06 2192.8625 -Loop time of 0.483123 on 1 procs for 10 steps with 512 atoms - -Pair time (%) = 0.479436 (99.2368) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000645638 (0.133638) -Outpt time (%) = 0.00276113 (0.571516) -Other time (%) = 0.00028038 (0.058035) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain xy, measure s_xy: calculates C66 - -fix 2 all deform 1 xy erate 0.0001 remap x -compute perfxy all stress/atom pair -compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] -thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] -run 10 -Memory usage per processor = 4.71113 Mbytes -Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] - 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -1.7294679e-06 4.8293026e-06 2436.5139 - 35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -1.4630595e-06 4.5052213e-06 2436.5139 - 36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63758 -0.00012576585 2436.5139 - 37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27522 -0.00025542614 2436.5139 - 38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91286 -0.00038565598 2436.5139 - 39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00051669611 2436.5138 - 40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064706412 2436.5139 - 41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.0007779958 2436.5139 - 42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090716273 2436.5138 - 43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.001038008 2436.5138 - 44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011663311 2436.5138 -Loop time of 0.484576 on 1 procs for 10 steps with 512 atoms - -Pair time (%) = 0.480966 (99.255) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000598431 (0.123496) -Outpt time (%) = 0.00274968 (0.567441) -Other time (%) = 0.000261784 (0.0540232) - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4861 ave 4861 max 4861 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212992 ave 212992 max 212992 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.elastic.28Mar11.linux.4 b/examples/comb/log.comb.Si.elastic.28Mar11.linux.4 deleted file mode 100644 index 3331e83e75..0000000000 --- a/examples/comb/log.comb.Si.elastic.28Mar11.linux.4 +++ /dev/null @@ -1,273 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg - -units metal -atom_style charge -dimension 3 -boundary p p p - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 512 atoms -mass 1 29.0 -change_box triclinic - -velocity all create 1.0 277387 - -pair_style comb -pair_coeff * * ffield.comb Si - -neighbor 0.5 bin -neigh_modify every 20 delay 0 check no - -fix 1 all box/relax aniso 0.0 vmax 0.001 -timestep 0.00020 - -thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz -thermo_modify norm yes -thermo 1 -minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.02671 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul - 0 1 -4.6295947 -4.6297237 -4.6297237 0 - 1 1 -4.6295963 -4.6297253 -4.6297253 0 - 2 1 -4.6295965 -4.6297255 -4.6297255 0 - 3 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.250542 on 4 procs for 3 steps with 512 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -4.62972371535 -4.62972550036 -4.62972550036 - Force two-norm initial, final = 5.86582 0.235602 - Force max component initial, final = 3.38663 0.136025 - Final line search alpha, max atom move = 0.000114869 1.5625e-05 - Iterations, force evaluations = 3 16 - -Pair time (%) = 0.191762 (76.5388) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0565124 (22.556) -Outpt time (%) = 5.87702e-05 (0.0234572) -Other time (%) = 0.00220919 (0.881761) - -Nlocal: 128 ave 164 max 100 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 3073 ave 3101 max 3037 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 68224 max 41600 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 -min_modify dmax 0.2 line quadratic - -unfix 1 -run 1 -WARNING: No fixes defined, atoms won't move -Memory usage per processor = 2.03489 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul - 3 1 -4.6295965 -4.6297255 -4.6297255 0 - 4 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.0146563 on 4 procs for 1 steps with 512 atoms - -Pair time (%) = 0.01146 (78.1916) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00314051 (21.4277) -Outpt time (%) = 3.39746e-05 (0.231809) -Other time (%) = 2.18153e-05 (0.148846) - -Nlocal: 128 ave 164 max 100 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 3073 ave 3101 max 3037 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 68224 max 41600 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -### copy lines after this to any input script for elastic calculations ### -## Elastic constants calculations: strain box, measure box stress -## strain x, measure s_x, s_y, s_z, s_yz: -## calculates C11, C12, C13 and C14 - -fix 2 all deform 1 x scale 1.0001 remap x -compute perfx all stress/atom pair -compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] -thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost -run 10 -Memory usage per processor = 2.49265 Mbytes -Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] - 4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 -5.331517e-06 3.0239293e-06 -4.7684649e-06 - 5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 -4.2797025e-06 2.0730342e-06 -3.2414474e-06 - 6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 6.7462199e-07 1.6210516e-06 -2.8184106e-06 - 7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.85 372612.85 -3.9337607e-06 2.4599063e-06 -4.2531358e-06 - 8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 -3.6805931e-06 3.0030584e-06 -2.6648247e-06 - 9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 1.0867248e-05 -8.1694237e-06 -1.7161938e-06 - 10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 -3.2850644e-06 1.3204575e-06 -1.5057612e-06 - 11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 -3.6006336e-06 2.4158409e-06 -2.7959314e-06 - 12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 -3.3313125e-06 1.4697892e-06 -2.7046099e-06 - 13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 -4.1963855e-06 1.8017491e-06 -2.3957259e-06 - 14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 8.2405636e-06 -9.2080568e-06 -2.6979061e-06 -Loop time of 0.162016 on 4 procs for 10 steps with 512 atoms - -Pair time (%) = 0.123017 (75.9293) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0340899 (21.0411) -Outpt time (%) = 0.00473952 (2.92535) -Other time (%) = 0.000169039 (0.104335) - -Nlocal: 128 ave 164 max 100 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 3073 ave 3101 max 3037 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 68224 max 41600 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain z, measure s_z: calculates C33 - -fix 2 all deform 1 z scale 1.0001 remap x -compute perfz all stress/atom pair -compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] -thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] -run 10 -Memory usage per processor = 2.95041 Mbytes -Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] - 14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 -4.8604756e-06 3.7251477e-06 -2.9550019e-06 - 15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 -3.8939866e-06 2.9223391e-06 -2.2819697e-06 - 16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 -3.6671782e-06 -3.9050298e-06 -2.216407e-06 - 17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 -3.9258267e-06 2.221206e-06 -2.1819285e-06 - 18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 -3.1570557e-06 8.2160424e-07 4.7018758e-06 - 19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -3.572314e-06 1.2809206e-06 4.3456208e-06 - 20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -2.6839761e-06 1.8703615e-06 -2.1448559e-06 - 21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -2.7199703e-06 1.6784208e-06 -2.426873e-06 - 22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 -2.5654468e-06 2.0648963e-06 -1.6998995e-06 - 23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 -3.3044419e-06 2.6103683e-06 -2.5246759e-06 - 24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -3.5025824e-06 1.2024729e-06 -1.5524318e-06 -Loop time of 0.161845 on 4 procs for 10 steps with 512 atoms - -Pair time (%) = 0.122915 (75.946) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0340765 (21.055) -Outpt time (%) = 0.00468802 (2.89661) -Other time (%) = 0.000165582 (0.102309) - -Nlocal: 128 ave 164 max 100 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 3073 ave 3101 max 3037 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 68224 max 41600 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain yz, measure s_yz: calculates C44 - -fix 2 all deform 1 yz erate 0.0001 remap x -compute perfyz all stress/atom pair -compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] -thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] -run 10 -Memory usage per processor = 3.40818 Mbytes -Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] - 24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 -2.4048644e-06 3.3513607e-06 -2.8722185e-06 - 25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 -2.481322e-06 3.6480379e-06 -3.1092437e-06 - 26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 -3.0751506e-06 5.8376744e-06 243.65136 - 27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 -2.7247323e-06 2.3340173e-06 487.30277 - 28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 -2.8719517e-06 4.5249397e-06 730.95419 - 29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 -2.6310243e-06 -6.3464035e-07 974.60551 - 30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 -2.5635976e-06 3.5771871e-06 1218.2569 - 31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 -3.2260573e-06 2.5233788e-06 1461.9083 - 32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 -3.0611909e-06 3.1329051e-06 1705.5598 - 33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 -2.6095826e-06 1.3805022e-06 1949.2111 - 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -2.8236839e-06 1.8352159e-06 2192.8625 -Loop time of 0.161851 on 4 procs for 10 steps with 512 atoms - -Pair time (%) = 0.122992 (75.9912) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0339996 (21.0068) -Outpt time (%) = 0.00469309 (2.89964) -Other time (%) = 0.000165641 (0.102342) - -Nlocal: 128 ave 164 max 100 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 3073 ave 3101 max 3037 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 68224 max 41600 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 - -## strain xy, measure s_xy: calculates C66 - -fix 2 all deform 1 xy erate 0.0001 remap x -compute perfxy all stress/atom pair -compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] -thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] -run 10 -Memory usage per processor = 3.86594 Mbytes -Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] - 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -2.4937771e-06 4.8352356e-06 2436.5139 - 35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -2.6268441e-06 5.4186954e-06 2436.5139 - 36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63758 -0.00012459169 2436.5139 - 37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27522 -0.00025416174 2436.5139 - 38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91286 -0.00038484627 2436.5139 - 39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00051633193 2436.5138 - 40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064696028 2436.5138 - 41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077648633 2436.5139 - 42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090632398 2436.5138 - 43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010366567 2436.5138 - 44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011656542 2436.5138 -Loop time of 0.150393 on 4 procs for 10 steps with 512 atoms - -Pair time (%) = 0.123172 (81.9005) -Neigh time (%) = 0 (0) -Comm time (%) = 0.022368 (14.8731) -Outpt time (%) = 0.0046854 (3.11545) -Other time (%) = 0.000166953 (0.111011) - -Nlocal: 128 ave 152 max 112 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Nghost: 3073 ave 3089 max 3049 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 53248 ave 63232 max 46592 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 212992 -Ave neighs/atom = 416 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/crack/log.crack.28Mar11.linux.1 b/examples/crack/log.crack.28Mar11.linux.1 deleted file mode 100644 index 5604ebd884..0000000000 --- a/examples/crack/log.crack.28Mar11.linux.1 +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d LJ crack simulation - -dimension 2 -boundary s s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.93 -Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 -region box block 0 100 0 40 -0.25 0.25 -create_box 5 box -Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 8141 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 -mass 5 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -302 atoms in group lower -region 2 block INF INF 38.75 INF INF INF -group upper region 2 -302 atoms in group upper -group boundary union lower upper -604 atoms in group boundary -group mobile subtract all boundary -7537 atoms in group mobile - -region leftupper block INF 20 20 INF INF INF -region leftlower block INF 20 INF 20 INF INF -group leftupper region leftupper -841 atoms in group leftupper -group leftlower region leftlower -841 atoms in group leftlower - -set group leftupper type 2 - 841 settings made for type -set group leftlower type 3 - 841 settings made for type -set group lower type 4 - 302 settings made for type -set group upper type 5 - 302 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.01 887723 temp new -velocity upper set 0.0 0.3 0.0 -velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce NULL 0.0 0.0 - -# run - -timestep 0.003 -thermo 200 -thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all - -neigh_modify exclude type 2 3 -dump 1 all atom 500 dump.crack -run 5000 -Memory usage per processor = 2.06456 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883 - 200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4 - 400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283 - 600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314 - 800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927 - 1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671 - 1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386 - 1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034 - 1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152 - 1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485 - 2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106 - 2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309 - 2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102 - 2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361 - 2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45 - 3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432 - 3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844 - 3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855 - 3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539 - 3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005 - 4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281 - 4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666 - 4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174 - 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367 - 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495 - 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928 -Loop time of 12.7818 on 1 procs for 5000 steps with 8141 atoms - -Pair time (%) = 10.9406 (85.5951) -Neigh time (%) = 0.403301 (3.15527) -Comm time (%) = 0.00951362 (0.0744309) -Outpt time (%) = 0.125842 (0.984542) -Other time (%) = 1.30255 (10.1906) - -Nlocal: 8141 ave 8141 max 8141 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 71389 ave 71389 max 71389 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 71389 -Ave neighs/atom = 8.76907 -Neighbor list builds = 100 -Dangerous builds = 0 diff --git a/examples/crack/log.crack.28Mar11.linux.4 b/examples/crack/log.crack.28Mar11.linux.4 deleted file mode 100644 index 2a742b47f4..0000000000 --- a/examples/crack/log.crack.28Mar11.linux.4 +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d LJ crack simulation - -dimension 2 -boundary s s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.93 -Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 -region box block 0 100 0 40 -0.25 0.25 -create_box 5 box -Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 8141 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 -mass 5 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -302 atoms in group lower -region 2 block INF INF 38.75 INF INF INF -group upper region 2 -302 atoms in group upper -group boundary union lower upper -604 atoms in group boundary -group mobile subtract all boundary -7537 atoms in group mobile - -region leftupper block INF 20 20 INF INF INF -region leftlower block INF 20 INF 20 INF INF -group leftupper region leftupper -841 atoms in group leftupper -group leftlower region leftlower -841 atoms in group leftlower - -set group leftupper type 2 - 841 settings made for type -set group leftlower type 3 - 841 settings made for type -set group lower type 4 - 302 settings made for type -set group upper type 5 - 302 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.01 887723 temp new -velocity upper set 0.0 0.3 0.0 -velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce NULL 0.0 0.0 - -# run - -timestep 0.003 -thermo 200 -thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all - -neigh_modify exclude type 2 3 -dump 1 all atom 500 dump.crack -run 5000 -Memory usage per processor = 2.06601 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883 - 200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231 - 400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411 - 600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874 - 800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178 - 1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161 - 1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022 - 1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382 - 1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003 - 1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905 - 2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706 - 2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745 - 2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036 - 2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031 - 2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214 - 3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757 - 3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163 - 3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975 - 3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367 - 3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789 - 4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379 - 4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647 - 4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524 - 4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338 - 4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847 - 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573 -Loop time of 3.4854 on 4 procs for 5000 steps with 8141 atoms - -Pair time (%) = 2.6865 (77.0788) -Neigh time (%) = 0.106176 (3.04632) -Comm time (%) = 0.220427 (6.3243) -Outpt time (%) = 0.102362 (2.93688) -Other time (%) = 0.36993 (10.6137) - -Nlocal: 2035.25 ave 2064 max 2015 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 198 ave 248 max 150 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 17850 ave 18250 max 17601 min -Histogram: 1 1 0 0 1 0 0 0 0 1 - -Total # of neighbors = 71400 -Ave neighs/atom = 8.77042 -Neighbor list builds = 106 -Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.28Mar11.linux.1 b/examples/dipole/log.dipole.28Mar11.linux.1 deleted file mode 100644 index a99a809c98..0000000000 --- a/examples/dipole/log.dipole.28Mar11.linux.1 +++ /dev/null @@ -1,84 +0,0 @@ -LAMMPS (27 Mar 2011) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/sphere update dipole -fix 2 all enforce2d - -timestep 0.005 - -compute erot all erotate/sphere -thermo_style custom step temp epair c_erot etotal press -thermo 500 - -dump 1 all custom 200 dump.dipole id type x y z mux muy muz - -run 10000 -Memory usage per processor = 3.0531 Mbytes -Step Temp E_pair erot TotEng Press - 0 0 -2.1909822 0 -2.1909822 -2.5750971 - 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 - 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 - 1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142 - 2000 0.39019935 -2.791487 0.22407032 -2.4032386 -0.40913692 - 2500 0.40240606 -2.8139309 0.24275491 -2.4135369 -0.33839305 - 3000 0.41889117 -2.8310674 0.24638389 -2.4142707 -0.071480473 - 3500 0.41664896 -2.7505011 0.17937876 -2.3359354 -0.34413079 - 4000 0.4399873 -2.8093287 0.22438034 -2.3715414 -0.16626012 - 4500 0.43361189 -2.8162656 0.24187231 -2.3848217 0.13489299 - 5000 0.39259055 -2.7471068 0.21065822 -2.3564792 -0.15485345 - 5500 0.42121291 -2.7676815 0.21145234 -2.3485747 -0.085961294 - 6000 0.46934915 -2.8576035 0.26500223 -2.3906011 -0.21441119 - 6500 0.41344307 -2.7863091 0.2478621 -2.3749333 -0.12807499 - 7000 0.45597995 -2.7959254 0.22846639 -2.3422254 -0.47086714 - 7500 0.39910433 -2.7779885 0.25742031 -2.3808797 -0.19465195 - 8000 0.46690622 -2.7777549 0.19323901 -2.3131832 -0.063292514 - 8500 0.45022765 -2.814943 0.25463601 -2.3669665 0.15612777 - 9000 0.47294866 -2.7986322 0.2117454 -2.3280483 0.21776933 - 9500 0.50062288 -2.8318393 0.22438459 -2.3337195 -0.20077418 - 10000 0.48531399 -2.8185842 0.23564567 -2.3356968 -0.1417187 -Loop time of 1.86084 on 1 procs for 10000 steps with 200 atoms - -Pair time (%) = 1.50143 (80.6853) -Neigh time (%) = 0.0485067 (2.60671) -Comm time (%) = 0.0729742 (3.92157) -Outpt time (%) = 0.0331767 (1.78288) -Other time (%) = 0.204759 (11.0035) - -Nlocal: 200 ave 200 max 200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 150 ave 150 max 150 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1673 ave 1673 max 1673 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1673 -Ave neighs/atom = 8.365 -Neighbor list builds = 683 -Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.28Mar11.linux.4 b/examples/dipole/log.dipole.28Mar11.linux.4 deleted file mode 100644 index eed9a28379..0000000000 --- a/examples/dipole/log.dipole.28Mar11.linux.4 +++ /dev/null @@ -1,84 +0,0 @@ -LAMMPS (27 Mar 2011) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/sphere update dipole -fix 2 all enforce2d - -timestep 0.005 - -compute erot all erotate/sphere -thermo_style custom step temp epair c_erot etotal press -thermo 500 - -dump 1 all custom 200 dump.dipole id type x y z mux muy muz - -run 10000 -Memory usage per processor = 3.05241 Mbytes -Step Temp E_pair erot TotEng Press - 0 0 -2.1909822 0 -2.1909822 -2.5750971 - 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 - 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 - 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067142 - 2000 0.39019888 -2.7914865 0.22407033 -2.4032386 -0.40913106 - 2500 0.4023511 -2.81393 0.24280405 -2.4135906 -0.33881491 - 3000 0.38615692 -2.818646 0.26460202 -2.4344198 -0.0079725577 - 3500 0.42122454 -2.8127945 0.23501007 -2.3936761 -0.12887917 - 4000 0.44161593 -2.8007801 0.20799836 -2.3613722 -0.079523244 - 4500 0.4231261 -2.7826844 0.22673018 -2.361674 -0.55083706 - 5000 0.4440514 -2.799822 0.22995936 -2.3579908 -0.28425958 - 5500 0.45033043 -2.7886448 0.21727591 -2.340566 0.0059789839 - 6000 0.45676909 -2.8007108 0.23936573 -2.3462256 0.12294031 - 6500 0.52050628 -2.8509712 0.2362808 -2.3330675 -0.22427307 - 7000 0.41855625 -2.8254088 0.31121935 -2.4089453 -0.48809423 - 7500 0.36025589 -2.7101495 0.25308278 -2.3516949 -0.29426489 - 8000 0.44494177 -2.7665688 0.23326231 -2.3238517 -0.57748114 - 8500 0.4336595 -2.7378567 0.2235799 -2.3063655 0.030370416 - 9000 0.41942743 -2.6901214 0.19875084 -2.2727911 0.18043421 - 9500 0.42853326 -2.7396334 0.23748738 -2.3132428 -0.01076467 - 10000 0.46672835 -2.7582561 0.22673928 -2.2938614 -0.16751321 -Loop time of 0.861498 on 4 procs for 10000 steps with 200 atoms - -Pair time (%) = 0.374077 (43.4217) -Neigh time (%) = 0.0131148 (1.52232) -Comm time (%) = 0.346431 (40.2127) -Outpt time (%) = 0.0234395 (2.72078) -Other time (%) = 0.104435 (12.1225) - -Nlocal: 50 ave 56 max 41 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 87.5 ave 91 max 85 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 411.25 ave 502 max 304 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 1645 -Ave neighs/atom = 8.225 -Neighbor list builds = 686 -Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.11Oct11.linux.1 b/examples/dreiding/log.dreiding.11Oct11.linux.1 deleted file mode 100644 index 74267f98cc..0000000000 --- a/examples/dreiding/log.dreiding.11Oct11.linux.1 +++ /dev/null @@ -1,97 +0,0 @@ -LAMMPS (10 Oct 2011) -units real -atom_style full -boundary p p p -dielectric 1 -special_bonds lj/coul 0.0 0.0 1.0 - -pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -improper_style none -kspace_style pppm 0.001 - -read_data data.dreiding - 4 = max bonds/atom - 6 = max angles/atom - 3 = max dihedrals/atom - 0 = max impropers/atom - orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) - 1 by 1 by 1 processor grid - 384 atoms - 320 bonds - 448 angles - 192 dihedrals - 0 impropers - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 5 = max # of special neighbors - -pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 -pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 -pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 -pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 -pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 -pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 -pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 -pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 -pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 -pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 -pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 -pair_modify mix arithmetic -neighbor 2.0 multi -neigh_modify every 2 delay 4 check yes -variable input index in.ch3oh.box.dreiding -variable sname index ch3oh.box.dreiding - -compute hb all pair hbond/dreiding/lj -variable C_hbond equal c_hb[1] #number hbonds -variable E_hbond equal c_hb[2] #hbond energy -thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol -thermo_modify line multi format float %14.6f - -run 0 -WARNING: No fixes defined, atoms won't move (verlet.cpp:52) -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204) - G vector = 0.142075 - grid = 3 3 3 - stencil order = 5 - RMS precision = 0.000329493 - using double precision FFTs - brick FFT buffer size/proc = 512 27 576 -Memory usage per processor = 7.9487 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 113.723443 KinEng = 0.000000 Temp = 0.000000 -PotEng = 113.723443 E_bond = 0.535673 E_angle = 1.281880 -E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 -E_coul = 597.224193 E_long = -361.169476 E_hbond = -69.322152 -C_hbond = 235.000000 Press = -847.552598 Volume = 7447.236335 -Loop time of 0 on 1 procs for 0 steps with 384 atoms - -Pair time (%) = 0 (0) -Bond time (%) = 0 (0) -Kspce time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0 (0) -Outpt time (%) = 0 (0) -Other time (%) = 0 (0) - -FFT time (% of Kspce) = 0 (0) -FFT Gflps 3d (1d only) = 0 0 - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4637 ave 4637 max 4637 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 101854 ave 101854 max 101854 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 203708 ave 203708 max 203708 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 203708 -Ave neighs/atom = 530.49 -Ave special neighs/atom = 4 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.11Oct11.linux.4 b/examples/dreiding/log.dreiding.11Oct11.linux.4 deleted file mode 100644 index 3f0ac1c40d..0000000000 --- a/examples/dreiding/log.dreiding.11Oct11.linux.4 +++ /dev/null @@ -1,121 +0,0 @@ -LAMMPS (10 Oct 2011) -units real -atom_style full -boundary p p p -dielectric 1 -special_bonds lj/coul 0.0 0.0 1.0 - -pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -improper_style none -kspace_style pppm 0.001 - -read_data data.dreiding - 4 = max bonds/atom - 6 = max angles/atom - 3 = max dihedrals/atom - 0 = max impropers/atom - orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) - 2 by 1 by 2 processor grid - 384 atoms - 320 bonds - 448 angles - 192 dihedrals - 0 impropers - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 5 = max # of special neighbors - -pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 -pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 -pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 -pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 -pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 -pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 -pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 -pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 -pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 -pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 -pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 -pair_modify mix arithmetic -neighbor 2.0 multi -neigh_modify every 2 delay 4 check yes -variable input index in.ch3oh.box.dreiding -variable sname index ch3oh.box.dreiding - -compute hb all pair hbond/dreiding/lj -variable C_hbond equal c_hb[1] #number hbonds -variable E_hbond equal c_hb[2] #hbond energy -thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol -thermo_modify line multi format float %14.6f - -run 0 -WARNING: No fixes defined, atoms won't move (verlet.cpp:52) -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204) - G vector = 0.142075 - grid = 3 3 3 - stencil order = 5 - RMS precision = 0.000329493 - using double precision FFTs -WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) - G vector = 0.143211 - grid = 3 3 3 - stencil order = 4 - RMS precision = 0.000315601 - using double precision FFTs -WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) - G vector = 0.140124 - grid = 3 3 3 - stencil order = 3 - RMS precision = 0.000354326 - using double precision FFTs -WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) - G vector = 0.127333 - grid = 3 3 3 - stencil order = 2 - RMS precision = 0.00055716 - using double precision FFTs -WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) - G vector = 0.113516 - grid = 9 9 9 - stencil order = 1 - RMS precision = 0.000864991 - using double precision FFTs - brick FFT buffer size/proc = 360 243 360 -Memory usage per processor = 6.52575 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 118.484313 KinEng = 0.000000 Temp = 0.000000 -PotEng = 118.484313 E_bond = 0.535673 E_angle = 1.281880 -E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 -E_coul = 529.430008 E_long = -288.614421 E_hbond = -69.322152 -C_hbond = 235.000000 Press = -803.848888 Volume = 7447.236335 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 384 atoms - -Pair time (%) = 0 (0) -Bond time (%) = 0 (0) -Kspce time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0 (0) -Outpt time (%) = 0 (0) -Other time (%) = 1.43051e-06 (100) - -FFT time (% of Kspce) = 0 (0) -FFT Gflps 3d (1d only) = 0 0 - -Nlocal: 96 ave 104 max 87 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 3063.25 ave 3108 max 3024 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 25463.5 ave 28799 max 22471 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 50927 ave 55516 max 46073 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 203708 -Ave neighs/atom = 530.49 -Ave special neighs/atom = 4 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/eim/log.eim.28Mar11.linux.1 b/examples/eim/log.eim.28Mar11.linux.1 deleted file mode 100644 index fb21857779..0000000000 --- a/examples/eim/log.eim.28Mar11.linux.1 +++ /dev/null @@ -1,54 +0,0 @@ -LAMMPS (27 Mar 2011) -# NaCl test problem for embedded atom method (EIM) potential - -units metal -atom_style atomic - -boundary p p p - -lattice diamond 5.0 -Lattice spacing in x,y,z = 5 5 5 -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) - 1 by 1 by 1 processor grid - 2000 atoms - 2000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl - -neighbor 0.3 bin -neigh_modify delay 0 - -timestep 0.001 -thermo_style custom step pe pxx pyy pzz temp -thermo 50 - -velocity all create 1400.0 43454 dist gaussian mom yes -fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -run 100 -Memory usage per processor = 2.19122 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 - 50 -5774.4337 865.73356 874.29837 679.99459 888.89401 - 100 -5752.6028 652.10345 601.94922 670.57848 780.52664 -Loop time of 1.97708 on 1 procs for 100 steps with 2000 atoms - -Pair time (%) = 1.76707 (89.3779) -Neigh time (%) = 0.176 (8.90203) -Comm time (%) = 0.00904274 (0.457379) -Outpt time (%) = 0.000144005 (0.00728372) -Other time (%) = 0.0248206 (1.25542) - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4144 ave 4144 max 4144 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 99875 ave 99875 max 99875 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 99875 -Ave neighs/atom = 49.9375 -Neighbor list builds = 30 -Dangerous builds = 10 diff --git a/examples/eim/log.eim.28Mar11.linux.4 b/examples/eim/log.eim.28Mar11.linux.4 deleted file mode 100644 index 43d5b4ed54..0000000000 --- a/examples/eim/log.eim.28Mar11.linux.4 +++ /dev/null @@ -1,54 +0,0 @@ -LAMMPS (27 Mar 2011) -# NaCl test problem for embedded atom method (EIM) potential - -units metal -atom_style atomic - -boundary p p p - -lattice diamond 5.0 -Lattice spacing in x,y,z = 5 5 5 -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) - 1 by 2 by 2 processor grid - 2000 atoms - 2000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl - -neighbor 0.3 bin -neigh_modify delay 0 - -timestep 0.001 -thermo_style custom step pe pxx pyy pzz temp -thermo 50 - -velocity all create 1400.0 43454 dist gaussian mom yes -fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -run 100 -Memory usage per processor = 1.87326 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 - 50 -5774.4337 865.73356 874.29837 679.99459 888.89401 - 100 -5752.6028 652.10345 601.94922 670.57848 780.52664 -Loop time of 0.527222 on 4 procs for 100 steps with 2000 atoms - -Pair time (%) = 0.448031 (84.9795) -Neigh time (%) = 0.0419526 (7.9573) -Comm time (%) = 0.0275348 (5.22263) -Outpt time (%) = 0.000249505 (0.0473245) -Other time (%) = 0.00945419 (1.79321) - -Nlocal: 500 ave 500 max 500 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2149.75 ave 2152 max 2148 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 24968.8 ave 25028 max 24876 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 99875 -Ave neighs/atom = 49.9375 -Neighbor list builds = 30 -Dangerous builds = 10 diff --git a/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.1 b/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.1 deleted file mode 100644 index 8105322e71..0000000000 --- a/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.1 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (27 Mar 2011) -# GayBerne ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -#pair_style resquared 4.0 -#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -#pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk - -#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 3.06749 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461 - 500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405 - 600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592 - 700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095 - 800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278 - 900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169 - 1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289 - 1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014 - 1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878 - 1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053 - 1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606 - 1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339 - 1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355 - 1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646 - 1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817 - 1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876 - 2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615 -Loop time of 1.28801 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.936182 (72.6843) -Neigh time (%) = 0.0181944 (1.4126) -Comm time (%) = 0.0219097 (1.70105) -Outpt time (%) = 0.0356205 (2.76554) -Other time (%) = 0.276105 (21.4365) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 232 ave 232 max 232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2868 ave 2868 max 2868 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2868 -Ave neighs/atom = 7.17 -Neighbor list builds = 138 -Dangerous builds = 80 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 3.0695 Mbytes -Step rot E_pair TotEng Press Volume - 2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615 - 2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615 - 2200 1.9674878 -3.1385619 -1.1467435 1.1720134 1187.4615 - 2300 2.0160349 -3.191283 -1.1652127 0.98222378 1187.4615 - 2400 2.1323063 -3.3152815 -1.1669961 0.7609986 1187.4615 - 2500 2.0866911 -3.269205 -1.1766061 0.67971558 1187.4615 - 2600 2.0982823 -3.277443 -1.1869915 0.90454873 1187.4615 - 2700 2.0482785 -3.2229463 -1.1928887 0.69425526 1187.4615 - 2800 1.9676368 -3.1400446 -1.1685879 0.75779083 1187.4615 - 2900 2.0421383 -3.2182299 -1.1866946 0.7937753 1187.4615 - 3000 2.1073889 -3.2869759 -1.2013081 0.18890292 1187.4615 - 3100 2.0467451 -3.2228328 -1.1821281 0.70497485 1187.4615 - 3200 2.1166717 -3.2985096 -1.1590407 0.51905745 1187.4615 - 3300 2.1526773 -3.3388713 -1.1806099 0.4510048 1187.4615 - 3400 2.0962387 -3.2790768 -1.1607666 0.7517609 1187.4615 - 3500 2.0602553 -3.2409952 -1.1416561 0.79266623 1187.4615 - 3600 2.0251393 -3.2024628 -1.1698576 0.51604302 1187.4615 - 3700 2.0147428 -3.1885349 -1.1821832 0.26661154 1187.4615 - 3800 1.9640896 -3.1344959 -1.1907397 0.52870297 1187.4615 - 3900 2.042533 -3.2187558 -1.1810341 0.71118836 1187.4615 - 4000 2.0882357 -3.2628943 -1.18488 0.69781619 1187.4615 -Loop time of 1.42811 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 1.16699 (81.7159) -Neigh time (%) = 0.00850844 (0.595783) -Comm time (%) = 0.0236228 (1.65413) -Outpt time (%) = 0.0354347 (2.48123) -Other time (%) = 0.193552 (13.553) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 222 ave 222 max 222 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2912 ave 2912 max 2912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2912 -Ave neighs/atom = 7.28 -Neighbor list builds = 47 -Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.4 b/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.4 deleted file mode 100644 index 213849190e..0000000000 --- a/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.4 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (27 Mar 2011) -# GayBerne ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -#pair_style resquared 4.0 -#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -#pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk - -#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 3.05653 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461 - 500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405 - 600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592 - 700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095 - 800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278 - 900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169 - 1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289 - 1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014 - 1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878 - 1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053 - 1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606 - 1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339 - 1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355 - 1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646 - 1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817 - 1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876 - 2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615 -Loop time of 0.471032 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.233772 (49.6298) -Neigh time (%) = 0.0046134 (0.979424) -Comm time (%) = 0.0967541 (20.5409) -Outpt time (%) = 0.0360661 (7.65683) -Other time (%) = 0.0998262 (21.1931) - -Nlocal: 100 ave 113 max 79 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 139.75 ave 151 max 132 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 717 ave 880 max 487 min -Histogram: 1 0 0 0 0 1 0 1 0 1 - -Total # of neighbors = 2868 -Ave neighs/atom = 7.17 -Neighbor list builds = 138 -Dangerous builds = 80 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 3.05737 Mbytes -Step rot E_pair TotEng Press Volume - 2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615 - 2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615 - 2200 1.9674878 -3.1385618 -1.1467435 1.1720135 1187.4615 - 2300 2.0160348 -3.1912829 -1.1652126 0.98222401 1187.4615 - 2400 2.1323062 -3.3152814 -1.1669962 0.7609989 1187.4615 - 2500 2.0866913 -3.2692051 -1.1766059 0.67971628 1187.4615 - 2600 2.0982825 -3.2774432 -1.1869919 0.90454622 1187.4615 - 2700 2.0482776 -3.2229453 -1.192888 0.69426696 1187.4615 - 2800 1.9676403 -3.1400511 -1.1685935 0.75777885 1187.4615 - 2900 2.0421568 -3.2182511 -1.1867014 0.79371143 1187.4615 - 3000 2.1074324 -3.2870215 -1.201353 0.18881974 1187.4615 - 3100 2.0468246 -3.2229216 -1.1821138 0.70504941 1187.4615 - 3200 2.1169492 -3.2986856 -1.1589351 0.51871921 1187.4615 - 3300 2.1536413 -3.3397682 -1.180639 0.44887653 1187.4615 - 3400 2.0978165 -3.280631 -1.1610415 0.75128792 1187.4615 - 3500 2.0587882 -3.2398235 -1.1433609 0.80394373 1187.4615 - 3600 2.0255166 -3.2025649 -1.1720208 0.54192507 1187.4615 - 3700 2.0154027 -3.1893307 -1.1657023 0.28402513 1187.4615 - 3800 1.9277814 -3.0960105 -1.1854881 0.77670745 1187.4615 - 3900 2.0112013 -3.1831546 -1.1850665 0.67676688 1187.4615 - 4000 2.0284348 -3.2011574 -1.1772834 0.41947147 1187.4615 -Loop time of 0.539757 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.289897 (53.7087) -Neigh time (%) = 0.00209838 (0.388764) -Comm time (%) = 0.148968 (27.599) -Outpt time (%) = 0.0367653 (6.81144) -Other time (%) = 0.0620289 (11.492) - -Nlocal: 100 ave 119 max 68 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 137.25 ave 151 max 128 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 735.25 ave 965 max 403 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 2941 -Ave neighs/atom = 7.3525 -Neighbor list builds = 46 -Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.28Mar11.linux.1 b/examples/ellipse/log.ellipse.resquared.28Mar11.linux.1 deleted file mode 100644 index 6c4474306b..0000000000 --- a/examples/ellipse/log.ellipse.resquared.28Mar11.linux.1 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (27 Mar 2011) -# RESquared ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -#pair_style gayberne 1.0 3.0 1.0 4.0 -#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -pair_style resquared 4.0 -pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z quatw quati quatj quatk - -dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quati quatj quatk - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 3.06749 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498 - 500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706 - 600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481 - 700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602 - 800 1.745752 0.29267549 1.978786 1.6290595 1832.812 - 900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688 - 1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656 - 1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669 - 1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259 - 1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166 - 1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78 - 1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991 - 1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398 - 1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905 - 1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547 - 1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276 - 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 -Loop time of 2.35265 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 1.99574 (84.8295) -Neigh time (%) = 0.0173743 (0.738497) -Comm time (%) = 0.0161958 (0.688404) -Outpt time (%) = 0.0359209 (1.52682) -Other time (%) = 0.287418 (12.2168) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 207 ave 207 max 207 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1886 ave 1886 max 1886 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1886 -Ave neighs/atom = 4.715 -Neighbor list builds = 179 -Dangerous builds = 148 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 3.0695 Mbytes -Step rot E_pair TotEng Press Volume - 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 - 2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242 - 2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242 - 2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242 - 2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242 - 2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242 - 2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242 - 2700 1.9229729 0.18066636 2.1170012 1.3384026 1657.9242 - 2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242 - 2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242 - 3000 1.9067873 0.19775138 2.0931298 1.4157493 1657.9242 - 3100 1.9114597 0.19296345 2.1126573 1.4113468 1657.9242 - 3200 1.9427389 0.15998512 2.0865326 1.3075164 1657.9242 - 3300 1.9111615 0.19317464 2.1216596 1.4309791 1657.9242 - 3400 1.9538373 0.14833011 2.1210138 1.2276235 1657.9242 - 3500 1.9244333 0.17929245 2.0825151 1.3186853 1657.9242 - 3600 1.9511827 0.151075 2.1197983 1.2271865 1657.9242 - 3700 1.9369709 0.16601302 2.0970219 1.281288 1657.9242 - 3800 1.9418076 0.16093985 2.1231367 1.2354776 1657.9242 - 3900 1.9450409 0.1576083 2.139479 1.239228 1657.9242 - 4000 1.935011 0.16819134 2.1142338 1.2676432 1657.9242 -Loop time of 4.09014 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 3.82004 (93.3962) -Neigh time (%) = 0.00708961 (0.173334) -Comm time (%) = 0.0222418 (0.543791) -Outpt time (%) = 0.0359786 (0.879641) -Other time (%) = 0.204794 (5.00702) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 209 ave 209 max 209 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1903 ave 1903 max 1903 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1903 -Ave neighs/atom = 4.7575 -Neighbor list builds = 49 -Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.28Mar11.linux.4 b/examples/ellipse/log.ellipse.resquared.28Mar11.linux.4 deleted file mode 100644 index 4eb63a23b9..0000000000 --- a/examples/ellipse/log.ellipse.resquared.28Mar11.linux.4 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (27 Mar 2011) -# RESquared ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -#pair_style gayberne 1.0 3.0 1.0 4.0 -#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -pair_style resquared 4.0 -pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z quatw quati quatj quatk - -dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quati quatj quatk - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 3.05653 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498 - 500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706 - 600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481 - 700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602 - 800 1.745752 0.29267549 1.978786 1.6290595 1832.812 - 900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688 - 1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656 - 1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669 - 1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259 - 1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166 - 1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78 - 1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991 - 1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398 - 1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905 - 1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547 - 1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276 - 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 -Loop time of 0.739788 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.503251 (68.0264) -Neigh time (%) = 0.00446272 (0.603243) -Comm time (%) = 0.0924973 (12.5032) -Outpt time (%) = 0.0361266 (4.88337) -Other time (%) = 0.10345 (13.9837) - -Nlocal: 100 ave 109 max 96 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 116 ave 120 max 109 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 471.5 ave 499 max 455 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 1886 -Ave neighs/atom = 4.715 -Neighbor list builds = 179 -Dangerous builds = 148 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 3.05737 Mbytes -Step rot E_pair TotEng Press Volume - 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 - 2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242 - 2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242 - 2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242 - 2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242 - 2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242 - 2600 1.9450942 0.15744768 2.0838764 1.2106283 1657.9242 - 2700 1.9229729 0.18066635 2.1170012 1.3384024 1657.9242 - 2800 1.9512215 0.15099707 2.0988078 1.2134332 1657.9242 - 2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242 - 3000 1.9067872 0.19775145 2.0931298 1.4157496 1657.9242 - 3100 1.9114596 0.19296351 2.1126573 1.4113471 1657.9242 - 3200 1.9427387 0.15998532 2.0865326 1.3075175 1657.9242 - 3300 1.9111617 0.19317443 2.1216596 1.4309782 1657.9242 - 3400 1.9538372 0.14833016 2.1210136 1.227624 1657.9242 - 3500 1.9244336 0.17929216 2.0825143 1.3186829 1657.9242 - 3600 1.9511833 0.15107439 2.1197975 1.2271826 1657.9242 - 3700 1.936968 0.16601605 2.0970224 1.281307 1657.9242 - 3800 1.9418139 0.16093313 2.1231352 1.2354467 1657.9242 - 3900 1.9450405 0.15760875 2.1394706 1.2392359 1657.9242 - 4000 1.9350206 0.16818121 2.1142436 1.2676066 1657.9242 -Loop time of 1.18441 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.955088 (80.6381) -Neigh time (%) = 0.00181705 (0.153414) -Comm time (%) = 0.131738 (11.1227) -Outpt time (%) = 0.03601 (3.04033) -Other time (%) = 0.0597591 (5.04546) - -Nlocal: 100 ave 107 max 97 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 117.5 ave 121 max 115 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 475.75 ave 511 max 446 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 1903 -Ave neighs/atom = 4.7575 -Neighbor list builds = 49 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.28Mar11.linux.1 b/examples/flow/log.flow.couette.28Mar11.linux.1 deleted file mode 100644 index 13def076c1..0000000000 --- a/examples/flow/log.flow.couette.28Mar11.linux.1 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -velocity lower set 0.0 0.0 0.0 -velocity upper set 3.0 0.0 0.0 -fix 3 boundary setforce 0.0 0.0 0.0 -fix 4 all enforce2d - -# Poisseuille flow - -#velocity boundary set 0.0 0.0 0.0 -#fix 3 lower setforce 0.0 0.0 0.0 -#fix 4 upper setforce 0.0 NULL 0.0 -#fix 5 upper aveforce 0.0 -1.0 0.0 -#fix 6 flow addforce 0.5 0.0 0.0 -#fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 50 dump.flow -run 10000 -Memory usage per processor = 2.05834 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71190476 0.5232453 571.43371 - 500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371 - 1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371 - 1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371 - 2000 1 -0.40814279 0 0.30376197 2.923516 571.43371 - 2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371 - 3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371 - 3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371 - 4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371 - 4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371 - 5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371 - 5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371 - 6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371 - 6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371 - 7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371 - 7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371 - 8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371 - 8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371 - 9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371 - 9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371 - 10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371 -Loop time of 0.586487 on 1 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.211832 (36.1187) -Neigh time (%) = 0.0697327 (11.8899) -Comm time (%) = 0.0170028 (2.8991) -Outpt time (%) = 0.128883 (21.9754) -Other time (%) = 0.159037 (27.1169) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 50 ave 50 max 50 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 955 ave 955 max 955 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 955 -Ave neighs/atom = 2.27381 -Neighbor list builds = 992 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.28Mar11.linux.4 b/examples/flow/log.flow.couette.28Mar11.linux.4 deleted file mode 100644 index 91ce6b3f6d..0000000000 --- a/examples/flow/log.flow.couette.28Mar11.linux.4 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -velocity lower set 0.0 0.0 0.0 -velocity upper set 3.0 0.0 0.0 -fix 3 boundary setforce 0.0 0.0 0.0 -fix 4 all enforce2d - -# Poisseuille flow - -#velocity boundary set 0.0 0.0 0.0 -#fix 3 lower setforce 0.0 0.0 0.0 -#fix 4 upper setforce 0.0 NULL 0.0 -#fix 5 upper aveforce 0.0 -1.0 0.0 -#fix 6 flow addforce 0.5 0.0 0.0 -#fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 50 dump.flow -run 10000 -Memory usage per processor = 2.06205 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71190476 0.5232453 571.43371 - 500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371 - 1000 1 -0.3731019 0 0.33880286 2.856717 571.43371 - 1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371 - 2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371 - 2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371 - 3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371 - 3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371 - 4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371 - 4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371 - 5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371 - 5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371 - 6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371 - 6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371 - 7000 1 -0.42318431 0 0.28872046 2.467848 571.43371 - 7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371 - 8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371 - 8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371 - 9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371 - 9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371 - 10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371 -Loop time of 0.41448 on 4 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.0529404 (12.7727) -Neigh time (%) = 0.0177063 (4.27193) -Comm time (%) = 0.159481 (38.4773) -Outpt time (%) = 0.0909385 (21.9404) -Other time (%) = 0.0934139 (22.5376) - -Nlocal: 105 ave 113 max 93 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 41.5 ave 48 max 34 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 235.25 ave 295 max 177 min -Histogram: 1 1 0 0 0 0 0 0 1 1 - -Total # of neighbors = 941 -Ave neighs/atom = 2.24048 -Neighbor list builds = 964 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.pois.28Mar11.linux.1 b/examples/flow/log.flow.pois.28Mar11.linux.1 deleted file mode 100644 index 11398b6c49..0000000000 --- a/examples/flow/log.flow.pois.28Mar11.linux.1 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -#velocity lower set 0.0 0.0 0.0 -#velocity upper set 3.0 0.0 0.0 -#fix 3 boundary setforce 0.0 0.0 0.0 -#fix 4 all enforce2d - -# Poisseuille flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -1.0 0.0 -fix 6 flow addforce 0.5 0.0 0.0 -fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 25 dump.flow -run 10000 -Memory usage per processor = 2.05834 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71190476 0.5232453 571.43371 - 500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891 - 1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264 - 1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863 - 2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761 - 2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814 - 3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722 - 3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692 - 4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236 - 4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551 - 5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007 - 5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255 - 6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132 - 6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227 - 7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757 - 7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686 - 8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671 - 8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266 - 9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059 - 9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116 - 10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751 -Loop time of 0.765119 on 1 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.230286 (30.0981) -Neigh time (%) = 0.0396361 (5.18039) -Comm time (%) = 0.0152719 (1.99602) -Outpt time (%) = 0.258458 (33.7801) -Other time (%) = 0.221467 (28.9454) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 50 ave 50 max 50 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1124 ave 1124 max 1124 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1124 -Ave neighs/atom = 2.67619 -Neighbor list builds = 562 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.pois.28Mar11.linux.4 b/examples/flow/log.flow.pois.28Mar11.linux.4 deleted file mode 100644 index b2431209c5..0000000000 --- a/examples/flow/log.flow.pois.28Mar11.linux.4 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -#velocity lower set 0.0 0.0 0.0 -#velocity upper set 3.0 0.0 0.0 -#fix 3 boundary setforce 0.0 0.0 0.0 -#fix 4 all enforce2d - -# Poisseuille flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -1.0 0.0 -fix 6 flow addforce 0.5 0.0 0.0 -fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 25 dump.flow -run 10000 -Memory usage per processor = 2.06205 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71190476 0.5232453 571.43371 - 500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676 - 1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492 - 1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385 - 2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266 - 2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942 - 3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718 - 3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691 - 4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928 - 4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559 - 5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169 - 5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255 - 6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292 - 6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007 - 7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755 - 7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556 - 8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977 - 8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362 - 9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505 - 9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228 - 10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244 -Loop time of 0.623361 on 4 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.0576158 (9.24276) -Neigh time (%) = 0.0104457 (1.6757) -Comm time (%) = 0.179585 (28.8092) -Outpt time (%) = 0.173133 (27.7741) -Other time (%) = 0.202582 (32.4983) - -Nlocal: 105 ave 107 max 104 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 43.5 ave 45 max 42 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 279.5 ave 296 max 265 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 1118 -Ave neighs/atom = 2.6619 -Neighbor list builds = 565 -Dangerous builds = 0 diff --git a/examples/friction/log.friction.28Mar11.linux.1 b/examples/friction/log.friction.28Mar11.linux.1 deleted file mode 100644 index 7faed7f113..0000000000 --- a/examples/friction/log.friction.28Mar11.linux.1 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d friction simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 50 0 22 -0.25 0.25 -create_box 4 box -Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) - 1 by 1 by 1 processor grid - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 - -# atom regions - -region lo-fixed block INF INF INF 1.1 INF INF -region lo-slab block INF INF INF 7 INF INF -region above-lo block INF INF INF 7 INF INF side out -region hi-fixed block INF INF 20.9 INF INF INF -region hi-slab block INF INF 15 INF INF INF -region below-hi block INF INF 15 INF INF INF side out -region lo-asperity sphere 32 7 0 8 -region hi-asperity sphere 18 15 0 8 -region lo-half-sphere intersect 2 lo-asperity above-lo -region hi-half-sphere intersect 2 hi-asperity below-hi - -# create 2 surfaces with asperities - -create_atoms 1 region lo-slab -Created 750 atoms -create_atoms 1 region hi-slab -Created 750 atoms -create_atoms 2 region lo-half-sphere -Created 112 atoms -create_atoms 3 region hi-half-sphere -Created 112 atoms - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -group lo region lo-slab -750 atoms in group lo -group lo type 2 -862 atoms in group lo -group hi region hi-slab -750 atoms in group hi -group hi type 3 -862 atoms in group hi -group lo-fixed region lo-fixed -150 atoms in group lo-fixed -group hi-fixed region hi-fixed -150 atoms in group hi-fixed -group boundary union lo-fixed hi-fixed -300 atoms in group boundary -group mobile subtract all boundary -1424 atoms in group mobile - -set group lo-fixed type 4 - 150 settings made for type -set group hi-fixed type 4 - 150 settings made for type - -# initial velocities - -compute new mobile temp/partial 0 1 0 -velocity mobile create 0.1 482748 temp new -velocity hi set 1.0 0.0 0.0 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 -fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 -fix_modify 3 temp new - -# Run - -timestep 0.0025 -thermo 1000 -thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 500 dump.friction -run 20000 -Memory usage per processor = 2.05873 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558 - 1000 0.1 -3.0915465 0 -3.0503052 0.010017516 2444.4558 - 2000 0.1 -3.0826487 0 -3.0414074 -0.42021097 2444.4558 - 3000 0.089819692 -3.07584 0 -3.0387972 -0.25257042 2444.4558 - 4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558 - 5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558 - 6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558 - 7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558 - 8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558 - 9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558 - 10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558 - 11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558 - 12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558 - 13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558 - 14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558 - 15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558 - 16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558 - 17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558 - 18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558 - 19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558 - 20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558 -Loop time of 10.6353 on 1 procs for 20000 steps with 1724 atoms - -Pair time (%) = 8.85169 (83.2295) -Neigh time (%) = 0.454272 (4.27137) -Comm time (%) = 0.0700171 (0.658347) -Outpt time (%) = 0.106286 (0.999372) -Other time (%) = 1.15302 (10.8415) - -Nlocal: 1724 ave 1724 max 1724 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 145 ave 145 max 145 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14369 ave 14369 max 14369 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14369 -Ave neighs/atom = 8.33469 -Neighbor list builds = 717 -Dangerous builds = 0 diff --git a/examples/friction/log.friction.28Mar11.linux.4 b/examples/friction/log.friction.28Mar11.linux.4 deleted file mode 100644 index bb10040d96..0000000000 --- a/examples/friction/log.friction.28Mar11.linux.4 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d friction simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 50 0 22 -0.25 0.25 -create_box 4 box -Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) - 2 by 2 by 1 processor grid - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 - -# atom regions - -region lo-fixed block INF INF INF 1.1 INF INF -region lo-slab block INF INF INF 7 INF INF -region above-lo block INF INF INF 7 INF INF side out -region hi-fixed block INF INF 20.9 INF INF INF -region hi-slab block INF INF 15 INF INF INF -region below-hi block INF INF 15 INF INF INF side out -region lo-asperity sphere 32 7 0 8 -region hi-asperity sphere 18 15 0 8 -region lo-half-sphere intersect 2 lo-asperity above-lo -region hi-half-sphere intersect 2 hi-asperity below-hi - -# create 2 surfaces with asperities - -create_atoms 1 region lo-slab -Created 750 atoms -create_atoms 1 region hi-slab -Created 750 atoms -create_atoms 2 region lo-half-sphere -Created 112 atoms -create_atoms 3 region hi-half-sphere -Created 112 atoms - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -group lo region lo-slab -750 atoms in group lo -group lo type 2 -862 atoms in group lo -group hi region hi-slab -750 atoms in group hi -group hi type 3 -862 atoms in group hi -group lo-fixed region lo-fixed -150 atoms in group lo-fixed -group hi-fixed region hi-fixed -150 atoms in group hi-fixed -group boundary union lo-fixed hi-fixed -300 atoms in group boundary -group mobile subtract all boundary -1424 atoms in group mobile - -set group lo-fixed type 4 - 150 settings made for type -set group hi-fixed type 4 - 150 settings made for type - -# initial velocities - -compute new mobile temp/partial 0 1 0 -velocity mobile create 0.1 482748 temp new -velocity hi set 1.0 0.0 0.0 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 -fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 -fix_modify 3 temp new - -# Run - -timestep 0.0025 -thermo 1000 -thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 500 dump.friction -run 20000 -Memory usage per processor = 2.06212 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558 - 1000 0.081958665 -3.0927273 0 -3.0589265 -0.021850399 2444.4558 - 2000 0.082641883 -3.0850764 0 -3.0509938 -0.44968978 2444.4558 - 3000 0.092293442 -3.0748001 0 -3.0367371 -0.25358115 2444.4558 - 4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558 - 5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558 - 6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558 - 7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558 - 8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558 - 9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558 - 10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558 - 11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558 - 12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558 - 13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558 - 14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558 - 15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558 - 16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558 - 17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558 - 18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558 - 19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558 - 20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558 -Loop time of 3.65225 on 4 procs for 20000 steps with 1724 atoms - -Pair time (%) = 2.22406 (60.8956) -Neigh time (%) = 0.111846 (3.06239) -Comm time (%) = 0.684649 (18.7459) -Outpt time (%) = 0.240481 (6.58446) -Other time (%) = 0.391215 (10.7116) - -Nlocal: 431 ave 486 max 376 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 95 ave 119 max 75 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 3599 ave 4160 max 3136 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 14396 -Ave neighs/atom = 8.35035 -Neighbor list builds = 708 -Dangerous builds = 0 diff --git a/examples/gpu/in.gpu.melt.2.5 b/examples/gpu/in.gpu.melt.2.5 index 190937838f..fb58e26f24 100644 --- a/examples/gpu/in.gpu.melt.2.5 +++ b/examples/gpu/in.gpu.melt.2.5 @@ -31,4 +31,4 @@ neigh_modify delay 0 every 20 check no fix 1 all nve thermo 100 -run 5000 +run 1000 diff --git a/examples/gpu/in.gpu.melt.5.0 b/examples/gpu/in.gpu.melt.5.0 index 1f1057a769..cafef97fa6 100644 --- a/examples/gpu/in.gpu.melt.5.0 +++ b/examples/gpu/in.gpu.melt.5.0 @@ -31,4 +31,4 @@ neigh_modify delay 0 every 20 check no fix 1 all nve thermo 100 -run 5000 +run 1000 diff --git a/examples/gpu/in.gpu.phosphate b/examples/gpu/in.gpu.phosphate index 00533e16cb..49108f8b3e 100644 --- a/examples/gpu/in.gpu.phosphate +++ b/examples/gpu/in.gpu.phosphate @@ -27,5 +27,5 @@ thermo 100 timestep 0.001 fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 1000 +run 200 unfix 1 diff --git a/examples/gpu/in.gpu.rhodo b/examples/gpu/in.gpu.rhodo index cc26832253..3c14baf0e2 100644 --- a/examples/gpu/in.gpu.rhodo +++ b/examples/gpu/in.gpu.rhodo @@ -33,4 +33,4 @@ thermo 100 thermo_style multi timestep 2.0 -run 1000 +run 200 diff --git a/examples/hugoniostat/in.hugoniostat b/examples/hugoniostat/in.hugoniostat index a41c38d2b1..a91111ce8a 100644 --- a/examples/hugoniostat/in.hugoniostat +++ b/examples/hugoniostat/in.hugoniostat @@ -82,7 +82,7 @@ variable pzz equal pzz # axial stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step -thermo 10 +thermo 100 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' @@ -122,7 +122,7 @@ variable pzz equal pzz # axial stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step -thermo 10 +thermo 100 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' @@ -162,7 +162,7 @@ variable pzz equal pzz # axial stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step -thermo 10 +thermo 100 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' diff --git a/examples/indent/log.indent.28Mar11.linux.1 b/examples/indent/log.indent.28Mar11.linux.1 deleted file mode 100644 index acefb32a12..0000000000 --- a/examples/indent/log.indent.28Mar11.linux.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d indenter simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.2 482748 temp new -fix 1 all nve -fix 2 lower setforce 0.0 0.0 0.0 -fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 - -# run with indenter - -timestep 0.003 -variable k equal 1000.0/xlat -variable y equal "13.0*ylat - step*dt*0.02*ylat" - -fix 4 all indent $k sphere 10 v_y 0 5.0 -fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0 -fix 5 all enforce2d - -thermo 1000 -thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 250 dump.indent -run 30000 -Memory usage per processor = 2.05409 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 - 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336 - 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124 - 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992 - 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862 - 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419 - 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903 - 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826 - 8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891 - 9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731 - 10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873 - 11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816 - 12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346 - 13000 0.11942981 -3.0579575 0 -2.9558734 1.0886185 437.64369 - 14000 0.12310404 -3.051382 0 -2.9461573 0.8709419 445.45575 - 15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82353 - 16000 0.12322343 -3.0415521 0 -2.9362254 0.75832833 456.81935 - 17000 0.12311138 -3.0300343 0 -2.9248034 1.0485025 452.83229 - 18000 0.12062553 -3.0261658 0 -2.9230597 1.3986216 451.63454 - 19000 0.11959722 -3.01431 0 -2.9120828 1.3963118 457.84103 - 20000 0.1223325 -3.001585 0 -2.8970199 1.1239303 470.04007 - 21000 0.12083113 -3.0284422 0 -2.9251604 0.76695976 472.84172 - 22000 0.12468602 -3.0235245 0 -2.9169477 0.63519991 474.9289 - 23000 0.1121845 -3.033121 0 -2.93723 0.50655931 470.8489 - 24000 0.12205846 -3.0311794 0 -2.9268485 0.86936481 470.95605 - 25000 0.11671309 -3.0309847 0 -2.9312228 0.79942435 469.32518 - 26000 0.11557645 -3.0148577 0 -2.9160673 1.1178134 474.47516 - 27000 0.10570593 -3.0092032 0 -2.9188498 1.16049 472.48381 - 28000 0.11149859 -3.0023437 0 -2.907039 1.3034926 476.52895 - 29000 0.12150147 -2.9856999 0 -2.8818451 1.576077 476.13435 - 30000 0.11570444 -2.9624626 0 -2.8635628 1.5924214 479.30483 -Loop time of 4.48839 on 1 procs for 30000 steps with 420 atoms - -Pair time (%) = 3.32296 (74.0347) -Neigh time (%) = 0.0993707 (2.21395) -Comm time (%) = 0.0551386 (1.22847) -Outpt time (%) = 0.0783148 (1.74483) -Other time (%) = 0.932601 (20.7781) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 110 ave 110 max 110 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3711 ave 3711 max 3711 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3711 -Ave neighs/atom = 8.83571 -Neighbor list builds = 621 -Dangerous builds = 0 - -# run without indenter - -unfix 4 -run 30000 -Memory usage per processor = 2.05417 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 30000 0.11570444 -2.9624626 0 -2.8635628 1.5928299 479.18192 - 31000 0.11127312 -3.0236091 0 -2.928497 -0.42641663 488.03115 - 32000 0.11671309 -3.0403133 0 -2.9405514 -0.61477383 482.6357 - 33000 0.1064338 -3.0543214 0 -2.9633459 0.05053527 477.25528 - 34000 0.11379897 -3.0605823 0 -2.9633112 -0.35440488 480.63527 - 35000 0.11347154 -3.0266072 0 -2.929616 -0.63550997 492.44164 - 36000 0.11559268 -3.0426571 0 -2.9438529 0.10866887 480.22106 - 37000 0.11536103 -3.0427298 0 -2.9441236 -0.22501835 487.22831 - 38000 0.11408836 -3.0413739 0 -2.9438555 -0.43474089 483.01876 - 39000 0.12197337 -3.0486194 0 -2.9443612 0.00099966915 482.72141 - 40000 0.10928369 -3.037574 0 -2.9441625 -0.16523601 481.54733 - 41000 0.11891319 -3.0458468 0 -2.9442043 -0.41056942 485.92683 - 42000 0.11869627 -3.0456605 0 -2.9442035 -0.039105165 481.87338 - 43000 0.12196802 -3.0483028 0 -2.9440492 -0.36036 485.66289 - 44000 0.11136469 -3.0393148 0 -2.9441245 -0.45635454 484.16586 - 45000 0.1143683 -3.0421148 0 -2.9443571 -0.060706621 486.97264 - 46000 0.1066384 -3.035115 0 -2.9439646 -0.25781902 481.22702 - 47000 0.11688473 -3.0440763 0 -2.9441677 -0.28936877 481.73579 - 48000 0.11710026 -3.0545023 0 -2.9544095 -0.039191015 480.77901 - 49000 0.11164285 -3.0497188 0 -2.9542907 -0.16529304 481.95614 - 50000 0.11585744 -3.0417673 0 -2.9427368 -0.23962959 483.62182 - 51000 0.12149422 -3.0465877 0 -2.942739 -0.20755029 481.20963 - 52000 0.11812513 -3.0435892 0 -2.9426203 -0.32437686 485.36167 - 53000 0.1124516 -3.03874 0 -2.9426207 -0.23019183 484.21046 - 54000 0.1144055 -3.040525 0 -2.9427355 -0.16004524 483.89709 - 55000 0.11932966 -3.0447354 0 -2.9427369 -0.30835161 484.4687 - 56000 0.1217659 -3.0468199 0 -2.942739 -0.23163285 482.61402 - 57000 0.11522266 -3.0516101 0 -2.9531222 -0.17640213 484.37016 - 58000 0.11424257 -3.0506964 0 -2.9530462 -0.24886576 481.40236 - 59000 0.11626176 -3.0423269 0 -2.9429508 -0.3377255 484.34589 - 60000 0.11322673 -3.0398445 0 -2.9430626 -0.0027517474 481.19045 -Loop time of 4.02696 on 1 procs for 30000 steps with 420 atoms - -Pair time (%) = 3.30979 (82.1908) -Neigh time (%) = 0.0998025 (2.47836) -Comm time (%) = 0.0567474 (1.40919) -Outpt time (%) = 0.078594 (1.95169) -Other time (%) = 0.482025 (11.97) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 108 ave 108 max 108 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3581 ave 3581 max 3581 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3581 -Ave neighs/atom = 8.52619 -Neighbor list builds = 627 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.28Mar11.linux.4 b/examples/indent/log.indent.28Mar11.linux.4 deleted file mode 100644 index 4086d4a24e..0000000000 --- a/examples/indent/log.indent.28Mar11.linux.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d indenter simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.2 482748 temp new -fix 1 all nve -fix 2 lower setforce 0.0 0.0 0.0 -fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 - -# run with indenter - -timestep 0.003 -variable k equal 1000.0/xlat -variable y equal "13.0*ylat - step*dt*0.02*ylat" - -fix 4 all indent $k sphere 10 v_y 0 5.0 -fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0 -fix 5 all enforce2d - -thermo 1000 -thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 250 dump.indent -run 30000 -Memory usage per processor = 2.06073 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 - 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296 - 2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623 - 3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683 - 4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178 - 5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767 - 6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452 - 7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351 - 8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042 - 9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624 - 10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872 - 11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576 - 12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232 - 13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699 - 14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753 - 15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596 - 16000 0.12576913 -3.045218 0 -2.9377154 1.3482054 441.18584 - 17000 0.11546547 -3.0348364 0 -2.9361409 1.6321324 439.40029 - 18000 0.12148737 -3.0221156 0 -2.9182728 1.6092057 449.17017 - 19000 0.11883764 -3.0036776 0 -2.9020997 1.5204069 447.04095 - 20000 0.1116568 -3.0038165 0 -2.9083766 1.4080056 461.66692 - 21000 0.11344555 -2.9898881 0 -2.8929192 1.134675 473.88035 - 22000 0.11948255 -3.0240618 0 -2.9219327 0.8071654 473.3811 - 23000 0.1167118 -3.012886 0 -2.9131252 1.1366688 470.07014 - 24000 0.1139144 -3.0145927 0 -2.9172231 0.75037492 475.10421 - 25000 0.11524573 -3.0017351 0 -2.9032274 1.056555 470.50461 - 26000 0.11964798 -3.0134647 0 -2.9111942 1.4494695 466.24739 - 27000 0.12346176 -3.0083111 0 -2.9027807 1.5494444 469.95245 - 28000 0.12260647 -2.9956772 0 -2.8908779 1.7319832 470.55197 - 29000 0.12231691 -2.9866104 0 -2.8820586 1.9114487 468.06771 - 30000 0.1134125 -2.9719856 0 -2.8750449 1.735366 474.78395 -Loop time of 2.15339 on 4 procs for 30000 steps with 420 atoms - -Pair time (%) = 0.834652 (38.76) -Neigh time (%) = 0.0253125 (1.17548) -Comm time (%) = 0.6108 (28.3646) -Outpt time (%) = 0.207858 (9.6526) -Other time (%) = 0.474765 (22.0474) - -Nlocal: 105 ave 116 max 91 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 94 ave 100 max 86 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 925.75 ave 1100 max 749 min -Histogram: 1 1 0 0 0 0 0 0 1 1 - -Total # of neighbors = 3703 -Ave neighs/atom = 8.81667 -Neighbor list builds = 611 -Dangerous builds = 0 - -# run without indenter - -unfix 4 -run 30000 -Memory usage per processor = 2.06079 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 30000 0.1134125 -2.9719856 0 -2.8750449 1.7378746 474.09862 - 31000 0.11671309 -3.0217195 0 -2.9219576 -0.50572599 490.27459 - 32000 0.11261625 -2.9897143 0 -2.8934542 -0.70997911 493.98951 - 33000 0.11498233 -3.0201655 0 -2.921883 0.38808051 478.58058 - 34000 0.11444975 -3.0198659 0 -2.9220386 0.14411722 480.00811 - 35000 0.11671309 -3.0101633 0 -2.9104013 -0.31038903 489.29194 - 36000 0.11832748 -3.033948 0 -2.9328062 0.28268025 485.97741 - 37000 0.12386678 -3.0497535 0 -2.9438769 -0.096409691 481.17214 - 38000 0.10970544 -3.0368866 0 -2.9431146 -0.57192593 488.84185 - 39000 0.11752117 -3.0438396 0 -2.9433869 -0.13110937 481.57511 - 40000 0.1278535 -3.0527156 0 -2.9434313 -0.020633536 480.95061 - 41000 0.11847117 -3.0444569 0 -2.9431922 -0.32009068 483.3596 - 42000 0.10998018 -3.0371983 0 -2.9431914 -0.11913829 485.08859 - 43000 0.12322652 -3.0486827 0 -2.9433534 -0.018180953 480.95501 - 44000 0.1165669 -3.0437041 0 -2.9440672 -0.22685911 483.00453 - 45000 0.12003564 -3.046557 0 -2.9439551 -0.24287632 485.55689 - 46000 0.11627326 -3.0433775 0 -2.9439916 0.0072953137 481.95676 - 47000 0.12002477 -3.0467416 0 -2.944149 -0.33751499 484.3466 - 48000 0.11111324 -3.0390436 0 -2.9440683 -0.077328891 479.23853 - 49000 0.12033918 -3.0470467 0 -2.9441854 -0.092900033 482.77182 - 50000 0.12148513 -3.0361756 0 -2.9323348 -0.29588104 483.00856 - 51000 0.11671309 -3.044055 0 -2.9442931 -0.15159 481.04897 - 52000 0.12315525 -3.0496811 0 -2.9444127 -0.18861076 484.19046 - 53000 0.11997084 -3.0468807 0 -2.9443342 -0.28251306 484.17158 - 54000 0.1213341 -3.0480047 0 -2.9442929 -0.35292761 488.50849 - 55000 0.11788218 -3.045133 0 -2.9443718 -0.18025658 482.13662 - 56000 0.12296487 -3.049555 0 -2.9444493 -0.139658 483.25481 - 57000 0.11729933 -3.0447115 0 -2.9444485 -0.24740079 482.47832 - 58000 0.11901212 -3.0460985 0 -2.9443714 -0.2523838 484.38143 - 59000 0.11452134 -3.0424137 0 -2.9445252 -0.13008427 481.35053 - 60000 0.1121022 -3.0402301 0 -2.9444094 -0.21943641 488.19161 -Loop time of 1.76434 on 4 procs for 30000 steps with 420 atoms - -Pair time (%) = 0.824768 (46.7466) -Neigh time (%) = 0.0261157 (1.4802) -Comm time (%) = 0.6177 (35.0103) -Outpt time (%) = 0.0596796 (3.38255) -Other time (%) = 0.236074 (13.3803) - -Nlocal: 105 ave 115 max 90 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 91.25 ave 98 max 83 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 895.25 ave 1042 max 713 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 3581 -Ave neighs/atom = 8.52619 -Neighbor list builds = 633 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.28Mar11.linux.1 b/examples/indent/log.indent.min.28Mar11.linux.1 deleted file mode 100644 index feb175f719..0000000000 --- a/examples/indent/log.indent.min.28Mar11.linux.1 +++ /dev/null @@ -1,404 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d indenter simulation with minimization instead of dynamics - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass * 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -fix 2 lower setforce 0.0 0.0 0.0 - -# indenter - -fix 5 all enforce2d - -# minimize with indenter - -thermo 10 - -dump 1 all atom 10 dump.indent -dump_modify 1 scale no - -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74073 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 - 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 - 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 - 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 - 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 - 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 - 60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833 - 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833 - 74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833 -Loop time of 0.0884922 on 1 procs for 74 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -3.17275755126 -3.19084058073 -3.19084306284 - Force two-norm initial, final = 6.74302 0.560627 - Force max component initial, final = 1.46877 0.0659033 - Final line search alpha, max atom move = 0.00643442 0.00042405 - Iterations, force evaluations = 74 411 - -Pair time (%) = 0.0747404 (84.4599) -Neigh time (%) = 0.000659704 (0.745495) -Comm time (%) = 0.000694275 (0.784561) -Outpt time (%) = 0.00545716 (6.16683) -Other time (%) = 0.0069406 (7.84318) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 95 ave 95 max 95 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3580 ave 3580 max 3580 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 4 -Dangerous builds = 0 - -variable k equal 5000.0/xlat -variable k1 equal 1000.0/xlat - -fix 4 all indent $k sphere 10 13.0 0 6.0 -fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74073 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254 - 80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258 - 90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565 - 100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336 - 110 0 -3.179003 0 -3.1778726 -0.34166118 435.98826 - 120 0 -3.1801576 0 -3.1792109 -0.29566094 435.68693 - 130 0 -3.1806637 0 -3.1798826 -0.25109465 435.29031 - 140 0 -3.1811622 0 -3.180374 -0.18867263 434.93784 - 150 0 -3.1811721 0 -3.1804507 -0.17763419 433.08677 - 156 0 -3.1811921 0 -3.1804771 -0.17272768 433.95891 -Loop time of 0.0995409 on 1 procs for 82 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.06241291014 -3.18047400548 -3.18047707458 - Force two-norm initial, final = 1731.02 0.522006 - Force max component initial, final = 1265.65 0.163418 - Final line search alpha, max atom move = 0.00298294 0.000487467 - Iterations, force evaluations = 82 418 - -Pair time (%) = 0.0757627 (76.1121) -Neigh time (%) = 0.00378561 (3.80307) -Comm time (%) = 0.000819445 (0.823224) -Outpt time (%) = 0.00627327 (6.3022) -Other time (%) = 0.0128999 (12.9594) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 95 ave 95 max 95 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3590 ave 3590 max 3590 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3590 -Ave neighs/atom = 8.54762 -Neighbor list builds = 24 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 12.5 0 6.0 -fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74073 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 156 0 -3.1811921 0 -0.18185886 -0.17245392 434.6478 - 160 0 -3.0132059 0 -2.1460246 1.2550302 434.64724 - 170 0 -3.0137792 0 -2.9636783 1.6528322 434.64063 - 180 0 -3.0743259 0 -3.0588429 1.3080533 434.60386 - 190 0 -3.0950888 0 -3.0847726 1.180783 434.74413 - 200 0 -3.1004681 0 -3.0919512 1.1557783 434.83863 - 210 0 -3.1023546 0 -3.0946252 1.2001339 432.54115 - 220 0 -3.1026809 0 -3.0951731 1.2181969 432.54115 - 230 0 -3.1038605 0 -3.0963027 1.2945176 431.63227 - 240 0 -3.1039956 0 -3.0965499 1.310294 431.25237 - 250 0 -3.1041599 0 -3.0968021 1.3296476 432.71979 - 251 0 -3.1041297 0 -3.0968045 1.3346958 431.22872 -Loop time of 0.107578 on 1 procs for 95 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.181858864004 -3.09680212193 -3.09680447766 - Force two-norm initial, final = 1765.16 0.902559 - Force max component initial, final = 924.657 0.24895 - Final line search alpha, max atom move = 0.00129143 0.0003215 - Iterations, force evaluations = 95 443 - -Pair time (%) = 0.0807207 (75.0345) -Neigh time (%) = 0.00420499 (3.90878) -Comm time (%) = 0.000867605 (0.806489) -Outpt time (%) = 0.00791669 (7.35902) -Other time (%) = 0.0138681 (12.8912) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 107 ave 107 max 107 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3652 ave 3652 max 3652 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3652 -Ave neighs/atom = 8.69524 -Neighbor list builds = 26 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 12.0 0 6.0 -fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74073 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 251 0 -3.1041297 0 2.0179509 1.3331076 431.74246 - 260 0 -2.4519149 0 -2.2477274 6.6083811 432.289 - 270 0 -2.8311972 0 -2.7410091 4.0667972 439.44435 - 280 0 -2.9064388 0 -2.8740571 3.5711821 443.61256 - 290 0 -2.9442479 0 -2.9277565 3.2265202 448.51793 - 300 0 -2.9590906 0 -2.9459633 3.1004821 452.45083 - 310 0 -2.9633194 0 -2.9509764 3.0506152 453.58916 - 320 0 -2.9656103 0 -2.9548573 3.0261904 453.95834 - 328 0 -2.9669235 0 -2.9563046 3.008729 453.95834 -Loop time of 0.0679569 on 1 procs for 77 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 2.0179508962 -2.95630432347 -2.95630458026 - Force two-norm initial, final = 2330.77 8.17726 - Force max component initial, final = 1037.35 1.89183 - Final line search alpha, max atom move = 1.61036e-06 3.04651e-06 - Iterations, force evaluations = 77 268 - -Pair time (%) = 0.0498948 (73.4212) -Neigh time (%) = 0.0028069 (4.13041) -Comm time (%) = 0.000552416 (0.812891) -Outpt time (%) = 0.00547743 (8.06015) -Other time (%) = 0.00922537 (13.5753) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 111 ave 111 max 111 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3865 ave 3865 max 3865 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3865 -Ave neighs/atom = 9.20238 -Neighbor list builds = 17 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 11.4 0 6.0 -fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74073 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 328 0 -2.9669235 0 7.5568154 3.0093541 453.86405 - 330 0 -2.7876408 0 4.0929345 4.3904808 453.51058 - 340 0 -2.2554147 0 -1.8086972 8.9255431 452.26883 - 350 0 -2.5599367 0 -2.4765088 7.0889392 454.95321 - 360 0 -2.708787 0 -2.6627879 6.0591926 454.89369 - 370 0 -2.751066 0 -2.7115599 5.7322256 455.39303 - 380 0 -2.7670072 0 -2.732598 5.5174796 457.45078 - 390 0 -2.7837505 0 -2.7575583 5.287488 460.89613 - 400 0 -2.8496447 0 -2.8327475 4.6744698 465.68651 - 410 0 -2.8950235 0 -2.8846868 4.3330565 466.43586 - 420 0 -2.931656 0 -2.9211571 4.012274 467.72774 - 430 0 -2.9439208 0 -2.9333319 3.879408 468.74511 - 440 0 -2.9490042 0 -2.9392223 3.7981242 469.94173 - 450 0 -2.9671462 0 -2.9593828 3.5669612 473.90143 - 460 0 -2.9790249 0 -2.9714639 3.4729198 475.09937 - 470 0 -2.9841414 0 -2.9765515 3.4091179 476.63384 - 480 0 -2.9908553 0 -2.9840059 3.3524674 477.60218 - 490 0 -2.9932915 0 -2.9866901 3.2209929 480.5305 - 500 0 -2.9943854 0 -2.9875383 3.1955071 480.5305 - 510 0 -2.9952148 0 -2.9880037 3.1698354 480.5305 - 517 0 -2.9952859 0 -2.9880707 3.1663812 480.5305 -Loop time of 0.176604 on 1 procs for 189 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 7.55681544322 -2.98806903 -2.98807070853 - Force two-norm initial, final = 3597.73 1.65251 - Force max component initial, final = 1510.6 0.260453 - Final line search alpha, max atom move = 0.000217837 5.67363e-05 - Iterations, force evaluations = 189 705 - -Pair time (%) = 0.131893 (74.683) -Neigh time (%) = 0.00583577 (3.30444) -Comm time (%) = 0.00148368 (0.840116) -Outpt time (%) = 0.0149209 (8.44882) -Other time (%) = 0.0224705 (12.7236) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 115 ave 115 max 115 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3735 ave 3735 max 3735 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3735 -Ave neighs/atom = 8.89286 -Neighbor list builds = 35 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 11.2 0 6.0 -fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74082 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 517 0 -2.9952859 0 -2.4853146 3.1725652 479.59385 - 520 0 -2.9198 0 -2.7938547 3.8651798 479.59991 - 530 0 -2.914821 0 -2.8819122 4.0567315 479.50228 - 540 0 -2.9117576 0 -2.8945547 4.1585549 479.05261 - 550 0 -2.9145342 0 -2.8968377 4.1285617 479.54524 - 560 0 -2.9216524 0 -2.9064011 4.094412 479.31375 - 570 0 -2.932897 0 -2.9173028 4.0230624 479.29658 - 580 0 -2.9354268 0 -2.920867 4.0170383 478.94399 - 590 0 -2.937095 0 -2.9221659 4.0054303 479.27795 - 600 0 -2.9380766 0 -2.923016 4.001867 479.8173 - 610 0 -2.9388105 0 -2.9239198 4.0019078 480.98557 - 620 0 -2.9388078 0 -2.9241639 3.9989421 481.07316 - 630 0 -2.9389523 0 -2.9243365 4.0118887 479.60846 - 640 0 -2.9389486 0 -2.9244942 3.9965251 481.89847 - 647 0 -2.9390355 0 -2.9245617 4.0040398 480.57245 -Loop time of 0.170806 on 1 procs for 130 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.48531461147 -2.92455912822 -2.92456171264 - Force two-norm initial, final = 487.558 0.783854 - Force max component initial, final = 232.369 0.142477 - Final line search alpha, max atom move = 0.000879757 0.000125345 - Iterations, force evaluations = 130 703 - -Pair time (%) = 0.13136 (76.906) -Neigh time (%) = 0.0067091 (3.92791) -Comm time (%) = 0.00150347 (0.88022) -Outpt time (%) = 0.010102 (5.91433) -Other time (%) = 0.0211313 (12.3715) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 114 ave 114 max 114 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3922 ave 3922 max 3922 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3922 -Ave neighs/atom = 9.3381 -Neighbor list builds = 41 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 11.0 0 6.0 -fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74082 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 647 0 -2.9390355 0 -2.2881675 4.004627 480.50198 - 650 0 -2.8179859 0 -2.6482515 5.0256592 480.50335 - 660 0 -2.816781 0 -2.7646371 5.2249994 480.47728 - 670 0 -2.8136395 0 -2.7841907 5.3222105 479.85834 - 680 0 -2.8198172 0 -2.790435 5.2808396 480.19766 - 690 0 -2.8223412 0 -2.7932491 5.3024888 478.66784 - 700 0 -2.822621 0 -2.7942434 5.296465 479.60866 - 710 0 -2.8227778 0 -2.7959249 5.3042755 479.89149 - 720 0 -2.8247184 0 -2.8014216 5.2239378 485.98615 - 730 0 -2.8282652 0 -2.8044889 5.1538112 487.69349 - 740 0 -2.8300796 0 -2.8088105 5.0797415 490.56397 - 750 0 -2.8330076 0 -2.8115118 5.0273392 490.56397 - 760 0 -2.8428407 0 -2.8208753 4.8380767 496.43781 - 770 0 -2.8532495 0 -2.8317146 4.7355181 498.18312 - 780 0 -2.8577608 0 -2.8359443 4.6826343 499.33933 - 790 0 -2.8613609 0 -2.8396361 4.6517266 497.55084 - 800 0 -2.8652079 0 -2.8432245 4.5853809 499.07467 - 810 0 -2.87249 0 -2.849878 4.5097768 498.3913 - 820 0 -2.8761105 0 -2.8534683 4.4503024 498.27677 - 830 0 -2.8779811 0 -2.8560281 4.425496 498.32955 - 840 0 -2.8817086 0 -2.8605554 4.3476382 499.26253 - 850 0 -2.8846306 0 -2.8640867 4.2891586 499.70114 - 860 0 -2.8891911 0 -2.8698441 4.2003836 499.39278 - 866 0 -2.8894083 0 -2.870152 4.2061476 498.42046 -Loop time of 0.239795 on 1 procs for 219 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.28816747895 -2.87014946015 -2.87015196056 - Force two-norm initial, final = 540.634 3.99773 - Force max component initial, final = 239.896 0.750875 - Final line search alpha, max atom move = 6.43213e-05 4.82973e-05 - Iterations, force evaluations = 219 962 - -Pair time (%) = 0.182819 (76.2399) -Neigh time (%) = 0.00830817 (3.4647) -Comm time (%) = 0.00199533 (0.832096) -Outpt time (%) = 0.0170641 (7.11612) -Other time (%) = 0.029608 (12.3472) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 112 ave 112 max 112 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3989 ave 3989 max 3989 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3989 -Ave neighs/atom = 9.49762 -Neighbor list builds = 49 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.28Mar11.linux.4 b/examples/indent/log.indent.min.28Mar11.linux.4 deleted file mode 100644 index 7e2699f88b..0000000000 --- a/examples/indent/log.indent.min.28Mar11.linux.4 +++ /dev/null @@ -1,386 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d indenter simulation with minimization instead of dynamics - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass * 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -fix 2 lower setforce 0.0 0.0 0.0 - -# indenter - -fix 5 all enforce2d - -# minimize with indenter - -thermo 10 - -dump 1 all atom 10 dump.indent -dump_modify 1 scale no - -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74738 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 - 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 - 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 - 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 - 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 - 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 - 60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833 - 70 0 -3.190782 0 -3.190782 -0.75177926 435.53833 - 74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833 -Loop time of 0.0379065 on 4 procs for 74 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -3.17275755126 -3.19084058192 -3.19084306553 - Force two-norm initial, final = 6.74302 0.560405 - Force max component initial, final = 1.46877 0.0658777 - Final line search alpha, max atom move = 0.00643452 0.000423891 - Iterations, force evaluations = 74 411 - -Pair time (%) = 0.0186192 (49.1188) -Neigh time (%) = 0.000171363 (0.452068) -Comm time (%) = 0.00722551 (19.0614) -Outpt time (%) = 0.00571096 (15.0659) -Other time (%) = 0.00617945 (16.3018) - -Nlocal: 105 ave 110 max 99 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 84 ave 90 max 79 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 895 ave 909 max 887 min -Histogram: 1 1 1 0 0 0 0 0 0 1 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 4 -Dangerous builds = 0 - -variable k equal 5000.0/xlat -variable k1 equal 1000.0/xlat - -fix 4 all indent $k sphere 10 13.0 0 6.0 -fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74738 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253 - 80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257 - 90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564 - 100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732 - 110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859 - 120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284 - 130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509 - 140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453 - 150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389 - 154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389 -Loop time of 0.0430946 on 4 procs for 80 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.06241374146 -3.18054712963 -3.18054912974 - Force two-norm initial, final = 1731.02 0.603655 - Force max component initial, final = 1265.65 0.194416 - Final line search alpha, max atom move = 0.00540441 0.0010507 - Iterations, force evaluations = 80 406 - -Pair time (%) = 0.0184599 (42.8358) -Neigh time (%) = 0.000846982 (1.9654) -Comm time (%) = 0.00861949 (20.0013) -Outpt time (%) = 0.00648999 (15.0599) -Other time (%) = 0.00867826 (20.1377) - -Nlocal: 105 ave 111 max 100 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 85.5 ave 89 max 81 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 897.5 ave 1001 max 804 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 3590 -Ave neighs/atom = 8.54762 -Neighbor list builds = 20 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 12.5 0 6.0 -fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74738 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378 - 160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743 - 170 0 -3.0234014 0 -2.994039 1.6447519 434.36678 - 180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441 - 190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434 - 200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021 - 210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523 - 220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082 - 230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861 - 240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375 - 250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789 - 260 0 -3.1041223 0 -3.0970712 1.386564 430.92355 - 262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763 -Loop time of 0.0572262 on 4 procs for 108 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.198469207811 -3.09707484463 -3.09707619592 - Force two-norm initial, final = 1759.88 0.734387 - Force max component initial, final = 924.476 0.262782 - Final line search alpha, max atom move = 0.00390625 0.00102649 - Iterations, force evaluations = 108 532 - -Pair time (%) = 0.024202 (42.2918) -Neigh time (%) = 0.00122923 (2.14801) -Comm time (%) = 0.0118026 (20.6245) -Outpt time (%) = 0.00885069 (15.4661) -Other time (%) = 0.0111417 (19.4696) - -Nlocal: 105 ave 111 max 100 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 94 ave 96 max 93 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 916.25 ave 1004 max 830 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3665 -Ave neighs/atom = 8.72619 -Neighbor list builds = 29 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 12.0 0 6.0 -fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74738 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 262 0 -3.1041329 0 1.9882182 1.3862425 431.01668 - 270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485 - 280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864 - 290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509 - 300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569 - 310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484 - 320 0 -2.9634122 0 -2.950379 3.1003819 452.48876 - 330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624 - 340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624 - 350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899 - 360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283 - 370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897 - 380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199 - 390 0 -3.093661 0 -3.0898261 1.3095249 470.06302 - 400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629 - 410 0 -3.1132635 0 -3.1105323 1.0773999 469.945 - 418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946 -Loop time of 0.062937 on 4 procs for 156 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 1.98821816295 -3.11233083453 -3.11233344792 - Force two-norm initial, final = 2323.34 6.44773 - Force max component initial, final = 1036.14 3.71983 - Final line search alpha, max atom move = 2.56426e-05 9.5386e-05 - Iterations, force evaluations = 156 527 - -Pair time (%) = 0.0241739 (38.4096) -Neigh time (%) = 0.0016433 (2.61102) -Comm time (%) = 0.0132205 (21.006) -Outpt time (%) = 0.0120705 (19.1787) -Other time (%) = 0.0118288 (18.7947) - -Nlocal: 105 ave 119 max 88 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 89 ave 94 max 81 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 901.25 ave 1077 max 709 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3605 -Ave neighs/atom = 8.58333 -Neighbor list builds = 38 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 11.4 0 6.0 -fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74738 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 418 0 -3.1149693 0 3.9695775 1.0398804 471.06117 - 420 0 -3.0639124 0 1.5556717 1.5540598 470.92114 - 430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088 - 440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741 - 450 0 -2.9194372 0 -2.8988557 3.452036 479.04769 - 460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479 - 470 0 -2.966952 0 -2.9520341 2.898389 487.89422 - 480 0 -2.9765545 0 -2.964481 2.6876987 489.82166 - 490 0 -2.9800876 0 -2.970126 2.6458351 491.68343 - 500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842 - 510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069 - 520 0 -3.0447086 0 -3.0397584 1.911385 496.66926 - 530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855 - 540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534 - 550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311 - 560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497 - 570 0 -3.0754999 0 -3.068936 1.5508329 495.84223 - 580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288 - 589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469 -Loop time of 0.0711412 on 4 procs for 171 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 3.96957753316 -3.07297035788 -3.07297073814 - Force two-norm initial, final = 2831.94 1.62478 - Force max component initial, final = 1369.84 0.405516 - Final line search alpha, max atom move = 6.02041e-05 2.44137e-05 - Iterations, force evaluations = 171 578 - -Pair time (%) = 0.0263076 (36.9794) -Neigh time (%) = 0.00178152 (2.50421) -Comm time (%) = 0.0165319 (23.2382) -Outpt time (%) = 0.0136525 (19.1907) -Other time (%) = 0.0128677 (18.0875) - -Nlocal: 105 ave 124 max 88 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 96 ave 106 max 87 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 906.75 ave 1112 max 701 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3627 -Ave neighs/atom = 8.63571 -Neighbor list builds = 42 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 11.2 0 6.0 -fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74743 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009 - 590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009 - 600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053 - 610 0 -3.0044844 0 -2.9857066 2.376008 497.00209 - 620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141 - 630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198 - 640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329 - 650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836 -Loop time of 0.0300033 on 4 procs for 61 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.56456488251 -3.00351081845 -3.0035124756 - Force two-norm initial, final = 485.265 2.93819 - Force max component initial, final = 232.267 0.739278 - Final line search alpha, max atom move = 6.69976e-05 4.95299e-05 - Iterations, force evaluations = 61 252 - -Pair time (%) = 0.0115876 (38.6211) -Neigh time (%) = 0.000545442 (1.81794) -Comm time (%) = 0.00724971 (24.163) -Outpt time (%) = 0.00480968 (16.0305) -Other time (%) = 0.00581086 (19.3674) - -Nlocal: 105 ave 122 max 88 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 98.5 ave 108 max 88 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 949 ave 1171 max 711 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3796 -Ave neighs/atom = 9.0381 -Neighbor list builds = 13 -Dangerous builds = 0 - -fix 4 all indent ${k1} sphere 10 11.0 0 6.0 -fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.74743 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561 - 660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613 - 670 0 -2.9005277 0 -2.863283 3.5344449 495.86556 - 680 0 -2.9028036 0 -2.874857 3.5600205 495.73432 - 690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432 - 695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978 -Loop time of 0.0232177 on 4 procs for 45 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.36480087899 -2.88145342509 -2.88145356187 - Force two-norm initial, final = 544.106 3.08132 - Force max component initial, final = 243.974 0.504739 - Final line search alpha, max atom move = 6.0444e-06 3.05084e-06 - Iterations, force evaluations = 45 198 - -Pair time (%) = 0.00926459 (39.9032) -Neigh time (%) = 0.000253439 (1.09158) -Comm time (%) = 0.00583363 (25.1258) -Outpt time (%) = 0.00319672 (13.7685) -Other time (%) = 0.00466931 (20.111) - -Nlocal: 105 ave 125 max 85 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 98 ave 110 max 86 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 992.75 ave 1273 max 709 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3971 -Ave neighs/atom = 9.45476 -Neighbor list builds = 6 -Dangerous builds = 0 diff --git a/examples/meam/log.meam.28Mar11.linux.1 b/examples/meam/log.meam.28Mar11.linux.1 deleted file mode 100644 index 41c65b52d1..0000000000 --- a/examples/meam/log.meam.28Mar11.linux.1 +++ /dev/null @@ -1,60 +0,0 @@ -LAMMPS (27 Mar 2011) -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) - 1 by 1 by 1 processor grid - 128 atoms - -pair_style meam -pair_coeff * * library.meam Si C SiC.meam Si C - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -dump 1 all atom 10 dump.meam - -run 100 -Memory usage per processor = 5.10825 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -636.38121 0 -636.38121 -76571.819 - 10 1807.8862 -666.21959 0 -636.54126 -150571.49 - 20 1932.4467 -668.2581 0 -636.53498 -120223.52 - 30 1951.3652 -668.58139 0 -636.54771 -100508.4 - 40 2172.5974 -672.22715 0 -636.5617 -110753.34 - 50 2056.9149 -670.33108 0 -636.56468 -105418.07 - 60 1947.9564 -668.52788 0 -636.55015 -111413.04 - 70 1994.7712 -669.28849 0 -636.54225 -109645.76 - 80 2126.0903 -671.43755 0 -636.53557 -97475.831 - 90 2065.755 -670.4349 0 -636.52338 -95858.837 - 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.129397 on 1 procs for 100 steps with 128 atoms - -Pair time (%) = 0.122473 (94.6495) -Neigh time (%) = 0.00316429 (2.44541) -Comm time (%) = 0.000795126 (0.614486) -Outpt time (%) = 0.0022583 (1.74525) -Other time (%) = 0.000705719 (0.545391) - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 543 ave 543 max 543 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1526 ave 1526 max 1526 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 3052 ave 3052 max 3052 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3052 -Ave neighs/atom = 23.8438 -Neighbor list builds = 10 -Dangerous builds = 10 diff --git a/examples/meam/log.meam.28Mar11.linux.4 b/examples/meam/log.meam.28Mar11.linux.4 deleted file mode 100644 index 1a645e2760..0000000000 --- a/examples/meam/log.meam.28Mar11.linux.4 +++ /dev/null @@ -1,60 +0,0 @@ -LAMMPS (27 Mar 2011) -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) - 1 by 2 by 2 processor grid - 128 atoms - -pair_style meam -pair_coeff * * library.meam Si C SiC.meam Si C - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -dump 1 all atom 10 dump.meam - -run 100 -Memory usage per processor = 4.99306 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -636.38121 0 -636.38121 -76571.819 - 10 1807.8862 -666.21959 0 -636.54126 -150571.49 - 20 1932.4467 -668.2581 0 -636.53498 -120223.52 - 30 1951.3652 -668.58139 0 -636.54771 -100508.4 - 40 2172.5974 -672.22715 0 -636.5617 -110753.34 - 50 2056.9149 -670.33108 0 -636.56468 -105418.07 - 60 1947.9564 -668.52788 0 -636.55015 -111413.04 - 70 1994.7712 -669.28849 0 -636.54225 -109645.76 - 80 2126.0903 -671.43755 0 -636.53557 -97475.831 - 90 2065.755 -670.4349 0 -636.52338 -95858.837 - 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.073782 on 4 procs for 100 steps with 128 atoms - -Pair time (%) = 0.0618048 (83.7668) -Neigh time (%) = 0.000865817 (1.17348) -Comm time (%) = 0.00796497 (10.7953) -Outpt time (%) = 0.00274181 (3.7161) -Other time (%) = 0.000404596 (0.548367) - -Nlocal: 32 ave 36 max 30 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 293.75 ave 305 max 285 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 381.5 ave 413 max 334 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -FullNghs: 763 ave 866 max 678 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 3052 -Ave neighs/atom = 23.8438 -Neighbor list builds = 10 -Dangerous builds = 10 diff --git a/examples/meam/log.meam.shear.28Mar11.linux.1 b/examples/meam/log.meam.shear.28Mar11.linux.1 deleted file mode 100644 index 409769fdbf..0000000000 --- a/examples/meam/log.meam.shear.28Mar11.linux.1 +++ /dev/null @@ -1,165 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 1 by 1 by 1 processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - -pair_style meam -pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all - -timestep 0.001 -run 100 -Memory usage per processor = 6.77655 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 - 25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346 - 50 300 -8149.7654 0 -8096.1353 10637.302 19676.681 - 75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029 - 100 300 -8173.6884 0 -8120.0584 5954.839 19878.848 -Loop time of 2.5416 on 1 procs for 100 steps with 1912 atoms - -Pair time (%) = 2.50755 (98.6603) -Neigh time (%) = 0.0220699 (0.868349) -Comm time (%) = 0.00254846 (0.10027) -Outpt time (%) = 0.000214577 (0.00844259) -Other time (%) = 0.00921631 (0.362619) - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1672 ave 1672 max 1672 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23806 ave 23806 max 23806 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 47612 ave 47612 max 47612 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 47612 -Ave neighs/atom = 24.9017 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -dump 1 all atom 100 dump.meam -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all - -reset_timestep 0 -run 3000 -Memory usage per processor = 6.95314 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 - 100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778 - 200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427 - 300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875 - 400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391 - 500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64 - 600 300 -8158.55 0 -8122.8096 1555.8342 20272.069 - 700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656 - 800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876 - 900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103 - 1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117 - 1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68 - 1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916 - 1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364 - 1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714 - 1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268 - 1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036 - 1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406 - 1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966 - 1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865 - 2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863 - 2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991 - 2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554 - 2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79 - 2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237 - 2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694 - 2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036 - 2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493 - 2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277 - 2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397 - 3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739 -Loop time of 80.2078 on 1 procs for 3000 steps with 1912 atoms - -Pair time (%) = 78.7984 (98.2427) -Neigh time (%) = 0.961029 (1.19817) -Comm time (%) = 0.0793548 (0.0989364) -Outpt time (%) = 0.0915716 (0.114168) -Other time (%) = 0.277497 (0.345972) - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1658 ave 1658 max 1658 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23414 ave 23414 max 23414 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 46828 ave 46828 max 46828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 46828 -Ave neighs/atom = 24.4916 -Neighbor list builds = 225 -Dangerous builds = 0 diff --git a/examples/meam/log.meam.shear.28Mar11.linux.4 b/examples/meam/log.meam.shear.28Mar11.linux.4 deleted file mode 100644 index 024fa637f4..0000000000 --- a/examples/meam/log.meam.shear.28Mar11.linux.4 +++ /dev/null @@ -1,165 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 2 by 2 by 1 processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - -pair_style meam -pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all - -timestep 0.001 -run 100 -Memory usage per processor = 5.96949 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 - 25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346 - 50 300 -8152.0635 0 -8098.4335 10060.658 19678.279 - 75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8 - 100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128 -Loop time of 0.680185 on 4 procs for 100 steps with 1912 atoms - -Pair time (%) = 0.660636 (97.1258) -Neigh time (%) = 0.00543064 (0.798406) -Comm time (%) = 0.0110168 (1.61968) -Outpt time (%) = 0.000174105 (0.0255967) -Other time (%) = 0.00292808 (0.430482) - -Nlocal: 478 ave 486 max 469 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 809 ave 818 max 801 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 5932.75 ave 6076 max 5807 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 11865.5 ave 12111 max 11653 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 47462 -Ave neighs/atom = 24.8232 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -dump 1 all atom 100 dump.meam -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all - -reset_timestep 0 -run 3000 -Memory usage per processor = 6.01016 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244 - 100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951 - 200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719 - 300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185 - 400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166 - 500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497 - 600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368 - 700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159 - 800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203 - 900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103 - 1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108 - 1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68 - 1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907 - 1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912 - 1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599 - 1500 300 -8039.6298 0 -8003.8893 12498.159 21361.383 - 1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167 - 1700 300 -8021.6093 0 -7985.8689 13720.959 21608.067 - 1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745 - 1900 300 -8014.5801 0 -7978.8397 6968.6165 21849.865 - 2000 300 -8026.6564 0 -7990.916 3269.5142 21974.428 - 2100 300 -8033.104 0 -7997.3635 1537.6968 22102.655 - 2200 306.76458 -8028.5483 0 -7992.002 3816.212 22221.112 - 2300 300 -8028.9662 0 -7993.2258 3429.3646 22348.117 - 2400 300 -8035.5372 0 -7999.7968 2897.9007 22464.131 - 2500 300 -8039.4612 0 -8003.7208 1164.0875 22581.367 - 2600 303.83211 -8036.4648 0 -8000.2678 2956.6036 22710.815 - 2700 300 -8037.9929 0 -8002.2524 3272.0339 22824.387 - 2800 308.111 -8042.3302 0 -8005.6235 1981.3196 22951.392 - 2900 300 -8039.5639 0 -8003.8235 2710.0878 23079.619 - 3000 300 -8038.5652 0 -8002.8248 1297.2939 23190.748 -Loop time of 21.7748 on 4 procs for 3000 steps with 1912 atoms - -Pair time (%) = 20.9228 (96.087) -Neigh time (%) = 0.237493 (1.09068) -Comm time (%) = 0.435934 (2.00201) -Outpt time (%) = 0.0909243 (0.417566) -Other time (%) = 0.0876888 (0.402707) - -Nlocal: 478 ave 510 max 445 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 786 ave 821 max 750 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 5752.25 ave 6082 max 5380 min -Histogram: 1 0 0 0 1 0 0 1 0 1 -FullNghs: 11504.5 ave 12167 max 10785 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 46018 -Ave neighs/atom = 24.068 -Neighbor list builds = 224 -Dangerous builds = 0 diff --git a/examples/melt/log.melt.28Mar11.linux.1 b/examples/melt/log.melt.28Mar11.linux.1 deleted file mode 100644 index 35c3675568..0000000000 --- a/examples/melt/log.melt.28Mar11.linux.1 +++ /dev/null @@ -1,57 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 10 0 10 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 4000 atoms -mass 1 1.0 - -velocity all create 3.0 87287 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no - -fix 1 all nve - -dump id all atom 50 dump.melt - -thermo 50 -run 250 -Memory usage per processor = 2.35378 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 3 -6.7733681 0 -2.2744931 -3.7033504 - 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 - 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 - 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 - 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 - 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 1.26498 on 1 procs for 250 steps with 4000 atoms - -Pair time (%) = 1.06745 (84.3844) -Neigh time (%) = 0.114981 (9.0895) -Comm time (%) = 0.0207102 (1.63719) -Outpt time (%) = 0.0310349 (2.45339) -Other time (%) = 0.0308092 (2.43554) - -Nlocal: 4000 ave 4000 max 4000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5499 ave 5499 max 5499 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 151513 ave 151513 max 151513 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 151513 -Ave neighs/atom = 37.8783 -Neighbor list builds = 12 -Dangerous builds = 0 diff --git a/examples/melt/log.melt.28Mar11.linux.4 b/examples/melt/log.melt.28Mar11.linux.4 deleted file mode 100644 index dc037cc129..0000000000 --- a/examples/melt/log.melt.28Mar11.linux.4 +++ /dev/null @@ -1,57 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 10 0 10 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 4000 atoms -mass 1 1.0 - -velocity all create 3.0 87287 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no - -fix 1 all nve - -dump id all atom 50 dump.melt - -thermo 50 -run 250 -Memory usage per processor = 1.88302 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 3 -6.7733681 0 -2.2744931 -3.7033504 - 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 - 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 - 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 - 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 - 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 -Loop time of 0.404644 on 4 procs for 250 steps with 4000 atoms - -Pair time (%) = 0.270148 (66.7619) -Neigh time (%) = 0.0298547 (7.37801) -Comm time (%) = 0.0646951 (15.9881) -Outpt time (%) = 0.0312538 (7.72378) -Other time (%) = 0.00869256 (2.1482) - -Nlocal: 1000 ave 1010 max 982 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 2703.75 ave 2713 max 2689 min -Histogram: 1 0 0 0 0 0 0 2 0 1 -Neighs: 37915.5 ave 39239 max 36193 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 151662 -Ave neighs/atom = 37.9155 -Neighbor list builds = 12 -Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.28Mar11.linux.1 b/examples/micelle/log.micelle.28Mar11.linux.1 deleted file mode 100644 index 6e617dc0ab..0000000000 --- a/examples/micelle/log.micelle.28Mar11.linux.1 +++ /dev/null @@ -1,205 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - 1 = max bonds/atom - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 1 by 1 by 1 processor grid - 1200 atoms - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000 - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 -Memory usage per processor = 2.47141 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.296398 on 1 procs for 1000 steps with 1200 atoms - -Pair time (%) = 0.200801 (67.747) -Bond time (%) = 0.0198426 (6.69459) -Neigh time (%) = 0.0258448 (8.71963) -Comm time (%) = 0.00579762 (1.95603) -Outpt time (%) = 0.000420332 (0.141813) -Other time (%) = 0.0436919 (14.741) - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 195 ave 195 max 195 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3136 ave 3136 max 3136 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 -dump 1 all atom 500 dump.micelle - -reset_timestep 0 -run 60000 -Memory usage per processor = 2.47141 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727752 0.05861303 -1.4645372 1.9980559 - 2000 0.46587559 -2.0010695 0.060132019 -1.4754502 1.6451314 - 3000 0.45 -2.0239533 0.060188604 -1.5141397 1.3362681 - 4000 0.44834861 -2.017092 0.075251306 -1.4938657 1.3591114 - 5000 0.46547677 -2.0295012 0.06522447 -1.4991878 1.4829383 - 6000 0.45112324 -2.0400767 0.057098347 -1.532231 1.3518067 - 7000 0.44247078 -2.0322979 0.061094323 -1.5291015 1.3509414 - 8000 0.44140196 -2.0331192 0.05744003 -1.5346451 1.3707189 - 9000 0.45834759 -2.0515773 0.064928813 -1.5286828 1.145884 - 10000 0.44422962 -2.0520572 0.064728062 -1.5434697 1.0352924 - 11000 0.44657877 -2.0576388 0.060199889 -1.5512323 1.0720569 - 12000 0.45932682 -2.0703871 0.063351227 -1.5480918 1.0967735 - 13000 0.44237042 -2.0576326 0.068901547 -1.5467293 1.1195422 - 14000 0.46121453 -2.0665558 0.055978332 -1.5497473 1.1175972 - 15000 0.45747219 -2.0779313 0.060680029 -1.5601603 0.99866486 - 16000 0.45429178 -2.0845936 0.056184721 -1.5744956 0.91128707 - 17000 0.45003817 -2.0771509 0.06367887 -1.5638089 1.0122036 - 18000 0.43888179 -2.0846743 0.06944096 -1.5767173 0.971981 - 19000 0.44335805 -2.0612088 0.058067557 -1.5601527 0.99290954 - 20000 0.4506188 -2.1018273 0.05802854 -1.5935555 0.76679566 - 21000 0.45936109 -2.0845223 0.065767359 -1.5597766 0.91857679 - 22000 0.45828878 -2.0702734 0.063718131 -1.5486484 1.0969511 - 23000 0.44804616 -2.0818323 0.067842002 -1.5663175 0.89004476 - 24000 0.45413437 -2.0920704 0.054952858 -1.5833616 0.80823231 - 25000 0.45091841 -2.0934074 0.058857672 -1.5840071 0.97464475 - 26000 0.45883711 -2.1026861 0.065370285 -1.5788611 0.84967846 - 27000 0.43566393 -2.0958727 0.063741443 -1.5968303 0.81983036 - 28000 0.44046192 -2.0986493 0.055330217 -1.6032243 0.90370082 - 29000 0.44029391 -2.1000906 0.061396091 -1.5987675 0.79211615 - 30000 0.4371858 -2.0881128 0.05257556 -1.5987158 0.75023874 - 31000 0.46815272 -2.1054823 0.06284246 -1.5748772 0.87763011 - 32000 0.437177 -2.0852561 0.062964736 -1.5854787 1.0251783 - 33000 0.45710857 -2.1060149 0.067344455 -1.5819428 0.75532522 - 34000 0.4579388 -2.0999311 0.056482819 -1.5858911 0.69171145 - 35000 0.45761944 -2.0965841 0.060166016 -1.57918 0.74063424 - 36000 0.45029618 -2.0865974 0.051546598 -1.5851299 0.85273679 - 37000 0.45396896 -2.109932 0.058733613 -1.5976078 0.58197256 - 38000 0.44507197 -2.1117681 0.061283206 -1.6057838 0.64866585 - 39000 0.45121883 -2.100855 0.062691498 -1.5873207 0.75821877 - 40000 0.4427874 -2.1036896 0.054300413 -1.6069708 0.8444976 - 41000 0.43711084 -2.1034438 0.057613878 -1.6090834 0.68362843 - 42000 0.45397342 -2.1247332 0.065573339 -1.6055648 0.6910664 - 43000 0.46822343 -2.1242114 0.050835039 -1.6055432 0.65559737 - 44000 0.45 -2.1041756 0.068284127 -1.5862665 0.65389608 - 45000 0.44692359 -2.1187515 0.065054942 -1.6071454 0.73631867 - 46000 0.45 -2.1312623 0.053036678 -1.6286007 0.61134132 - 47000 0.45 -2.1058191 0.059512612 -1.5966815 0.68403253 - 48000 0.45 -2.1089791 0.061279964 -1.5980742 0.55935538 - 49000 0.44985379 -2.1086199 0.06208867 -1.5970524 0.73999748 - 50000 0.45655588 -2.1056744 0.055013138 -1.5944858 0.81660096 - 51000 0.45156245 -2.1008465 0.063727798 -1.5859326 0.82015936 - 52000 0.44546442 -2.1135816 0.058084069 -1.6104043 0.65777603 - 53000 0.46298329 -2.1386912 0.0609544 -1.6151393 0.57284818 - 54000 0.45060418 -2.1256349 0.056545594 -1.6188607 0.67817929 - 55000 0.44259009 -2.1078309 0.057601584 -1.608008 0.6154451 - 56000 0.4422812 -2.1129054 0.058954254 -1.6120385 0.71532785 - 57000 0.45359829 -2.1296397 0.063847735 -1.6125716 0.55207492 - 58000 0.46008134 -2.1414051 0.057599187 -1.6241079 0.44207558 - 59000 0.45426598 -2.1129681 0.05234106 -1.6067396 0.69726167 - 60000 0.43676084 -2.1377437 0.063677824 -1.637669 0.59828188 -Loop time of 24.2876 on 1 procs for 60000 steps with 1200 atoms - -Pair time (%) = 17.1009 (70.41) -Bond time (%) = 1.19335 (4.91343) -Neigh time (%) = 2.72018 (11.1999) -Comm time (%) = 0.500614 (2.0612) -Outpt time (%) = 0.22157 (0.912279) -Other time (%) = 2.55096 (10.5032) - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 406 ave 406 max 406 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9908 ave 9908 max 9908 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9908 -Ave neighs/atom = 8.25667 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4886 -Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.28Mar11.linux.4 b/examples/micelle/log.micelle.28Mar11.linux.4 deleted file mode 100644 index d671ac9ce7..0000000000 --- a/examples/micelle/log.micelle.28Mar11.linux.4 +++ /dev/null @@ -1,205 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - 1 = max bonds/atom - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 2 by 2 by 1 processor grid - 1200 atoms - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000 - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 -Memory usage per processor = 2.79445 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.100452 on 4 procs for 1000 steps with 1200 atoms - -Pair time (%) = 0.0498564 (49.6318) -Bond time (%) = 0.0050841 (5.0612) -Neigh time (%) = 0.00650609 (6.47678) -Comm time (%) = 0.0233545 (23.2493) -Outpt time (%) = 0.000514746 (0.512427) -Other time (%) = 0.0151367 (15.0685) - -Nlocal: 300 ave 305 max 292 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 100.25 ave 108 max 93 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 784 ave 815 max 739 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 -dump 1 all atom 500 dump.micelle - -reset_timestep 0 -run 60000 -Memory usage per processor = 2.79445 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727835 0.05861666 -1.4645418 1.9980702 - 2000 0.46517822 -1.9780359 0.067948374 -1.445297 1.6965722 - 3000 0.44442239 -2.0071128 0.06120835 -1.5018524 1.5222883 - 4000 0.456308 -2.0153434 0.068213403 -1.4912023 1.3436315 - 5000 0.45229687 -2.0329915 0.065645602 -1.5154259 1.3436126 - 6000 0.46701618 -2.0356824 0.058021883 -1.5110335 1.2118104 - 7000 0.45362932 -2.0410707 0.052825913 -1.5349935 1.2114606 - 8000 0.45330066 -2.0560304 0.064359835 -1.5387477 1.1605865 - 9000 0.44442449 -2.0424175 0.058181773 -1.5401815 1.3190707 - 10000 0.46232512 -2.0463389 0.057161043 -1.527238 1.2070304 - 11000 0.44942662 -2.0701128 0.061226132 -1.5598346 1.1178151 - 12000 0.45601961 -2.0723253 0.059483024 -1.5572027 1.0316073 - 13000 0.45362657 -2.0630142 0.060128442 -1.5496372 0.9455288 - 14000 0.43808761 -2.0810282 0.059128884 -1.5841768 0.81637225 - 15000 0.45358991 -2.0708073 0.059724848 -1.5578706 0.97357454 - 16000 0.44935223 -2.0692994 0.051726351 -1.5685953 1.0546408 - 17000 0.45483699 -2.0843859 0.064229583 -1.5656983 1.0315804 - 18000 0.45321723 -2.0971259 0.062856742 -1.5814296 0.8064773 - 19000 0.44605522 -2.0879682 0.053946638 -1.5883381 0.90406663 - 20000 0.43883059 -2.0866775 0.065276391 -1.5829362 0.85370633 - 21000 0.45545364 -2.101552 0.062142765 -1.5843352 0.81845553 - 22000 0.45522151 -2.0828807 0.067256218 -1.5607823 0.9706995 - 23000 0.4650054 -2.0787018 0.059805932 -1.554278 1.0704161 - 24000 0.46474788 -2.0971913 0.059949964 -1.5728808 0.84000607 - 25000 0.45575402 -2.092695 0.054822549 -1.5824982 0.84453305 - 26000 0.44899326 -2.0874465 0.064886311 -1.5739411 0.89968195 - 27000 0.45053157 -2.0799405 0.054863749 -1.5749207 0.90453322 - 28000 0.45323794 -2.0874733 0.06139382 -1.5732192 0.81255445 - 29000 0.45236043 -2.0802746 0.062148229 -1.5661429 0.9286698 - 30000 0.45228211 -2.0817408 0.057599616 -1.5722359 0.8828485 - 31000 0.46130206 -2.0996882 0.064059349 -1.5747112 0.72706411 - 32000 0.44534262 -2.1045296 0.060633126 -1.5989249 0.74293421 - 33000 0.45221806 -2.0870053 0.056047653 -1.5791165 0.76379253 - 34000 0.44398407 -2.1079801 0.066002834 -1.5983632 0.82114412 - 35000 0.45218038 -2.1020507 0.057932117 -1.5923151 0.60323129 - 36000 0.45 -2.0862438 0.06294955 -1.5736692 0.89405641 - 37000 0.46461064 -2.1168858 0.059082275 -1.5935801 0.66402939 - 38000 0.44611243 -2.1172658 0.064007093 -1.607518 0.60584348 - 39000 0.44502953 -2.1179471 0.055025825 -1.6182626 0.7442726 - 40000 0.4430766 -2.1093867 0.059208508 -1.6074708 0.72223244 - 41000 0.45769603 -2.1169038 0.061091289 -1.5984979 0.67027735 - 42000 0.44670519 -2.1172363 0.054443831 -1.6164595 0.63471914 - 43000 0.45577636 -2.1166993 0.063751464 -1.5975513 0.69416588 - 44000 0.45428732 -2.1087584 0.05642599 -1.5984236 0.68383294 - 45000 0.45738702 -2.1030486 0.052726869 -1.5933159 0.7233588 - 46000 0.45998025 -2.1142799 0.056695699 -1.5979873 0.58743722 - 47000 0.45197287 -2.1014927 0.060987432 -1.588909 0.72101434 - 48000 0.43822132 -2.1054338 0.068738038 -1.5988397 0.70635431 - 49000 0.44953933 -2.097976 0.053783258 -1.5950281 0.83327442 - 50000 0.43830319 -2.0898516 0.048393286 -1.6035203 0.77052441 - 51000 0.43608504 -2.0999577 0.060852704 -1.6033833 0.73608027 - 52000 0.4424344 -2.1028022 0.064831031 -1.5959055 0.76043239 - 53000 0.44681552 -2.0834716 0.056812197 -1.5802163 0.93109587 - 54000 0.44529438 -2.1224654 0.062327333 -1.6152148 0.72285005 - 55000 0.44057465 -2.1137836 0.061999177 -1.611577 0.67756677 - 56000 0.44316786 -2.1034592 0.055369897 -1.6052907 0.67310676 - 57000 0.45412509 -2.1243503 0.063043641 -1.60756 0.57719521 - 58000 0.43932103 -2.103872 0.061324794 -1.6035923 0.78396172 - 59000 0.44641652 -2.107381 0.054942721 -1.6063938 0.64141771 - 60000 0.45448663 -2.1393061 0.069265122 -1.6159331 0.66414458 -Loop time of 8.08898 on 4 procs for 60000 steps with 1200 atoms - -Pair time (%) = 4.24161 (52.4369) -Bond time (%) = 0.305831 (3.78083) -Neigh time (%) = 0.685794 (8.47812) -Comm time (%) = 1.87783 (23.2147) -Outpt time (%) = 0.18264 (2.25789) -Other time (%) = 0.795272 (9.83154) - -Nlocal: 300 ave 317 max 286 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 217.25 ave 235 max 203 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 2408.75 ave 2478 max 2355 min -Histogram: 1 1 0 0 0 1 0 0 0 1 - -Total # of neighbors = 9635 -Ave neighs/atom = 8.02917 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4884 -Dangerous builds = 0 diff --git a/examples/min/log.min.28Mar11.linux.1 b/examples/min/log.min.28Mar11.linux.1 deleted file mode 100644 index 60198494cb..0000000000 --- a/examples/min/log.min.28Mar11.linux.1 +++ /dev/null @@ -1,111 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d Lennard-Jones melt and subsequent energy minimization - -units lj -dimension 2 -atom_style atomic - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box block 0 20 0 20 -0.1 0.1 -create_box 1 box -Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 800 atoms -mass 1 1.0 - -velocity all create 5.0 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 -pair_modify shift yes - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -fix 2 all enforce2d - -dump 1 all atom 100 dump.min - -thermo 100 - -run 1000 -Memory usage per processor = 2.06282 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.461717 0 2.532033 5.0190509 - 100 3.2788864 -0.74311698 0 2.5316708 15.912832 - 200 3.3041082 -0.77000277 0 2.5299752 15.602653 - 300 3.3840228 -0.84859211 0 2.5312006 15.188203 - 400 3.3916063 -0.85694601 0 2.5304208 15.383853 - 500 3.3136052 -0.77935263 0 2.5301106 15.833296 - 600 3.3888915 -0.85213741 0 2.532518 15.162759 - 700 3.2123662 -0.67642106 0 2.5319297 16.310578 - 800 3.3016847 -0.76574936 0 2.5318082 15.639067 - 900 3.463125 -0.92707601 0 2.5317201 14.770608 - 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 -Loop time of 0.348465 on 1 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.231879 (66.5429) -Neigh time (%) = 0.0653319 (18.7485) -Comm time (%) = 0.0083065 (2.38374) -Outpt time (%) = 0.0123622 (3.54763) -Other time (%) = 0.0305855 (8.77722) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 316 ave 316 max 316 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7747 ave 7747 max 7747 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7747 -Ave neighs/atom = 9.68375 -Neighbor list builds = 203 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 25 -thermo 50 -minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 2.74947 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 - 1050 3.3134849 -2.808351 0 0.50099208 1.7334413 - 1100 3.3134849 -2.8586611 0 0.45068195 1.6058414 - 1150 3.3134849 -2.8712625 0 0.43808058 1.6049732 - 1200 3.3134849 -2.8785429 0 0.43080018 1.5883814 - 1250 3.3134849 -2.8832131 0 0.42612994 1.6155122 - 1300 3.3134849 -2.8882533 0 0.42108976 1.6323994 - 1350 3.3134849 -2.8953262 0 0.41401689 1.5991374 - 1365 3.3134849 -2.895477 0 0.41386606 1.5988878 -Loop time of 0.546157 on 1 procs for 365 steps with 800 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.778347402608 -2.89547454669 -2.89547702741 - Force two-norm initial, final = 1921.37 0.684479 - Force max component initial, final = 298.456 0.229696 - Final line search alpha, max atom move = 0.00501944 0.00115295 - Iterations, force evaluations = 365 1305 - -Pair time (%) = 0.452761 (82.8993) -Neigh time (%) = 0.0265779 (4.86636) -Comm time (%) = 0.00702667 (1.28657) -Outpt time (%) = 0.017199 (3.1491) -Other time (%) = 0.0425928 (7.79863) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 319 ave 319 max 319 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7040 ave 7040 max 7040 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7040 -Ave neighs/atom = 8.8 -Neighbor list builds = 83 -Dangerous builds = 0 diff --git a/examples/min/log.min.28Mar11.linux.4 b/examples/min/log.min.28Mar11.linux.4 deleted file mode 100644 index 9366e4846b..0000000000 --- a/examples/min/log.min.28Mar11.linux.4 +++ /dev/null @@ -1,111 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d Lennard-Jones melt and subsequent energy minimization - -units lj -dimension 2 -atom_style atomic - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box block 0 20 0 20 -0.1 0.1 -create_box 1 box -Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 800 atoms -mass 1 1.0 - -velocity all create 5.0 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 -pair_modify shift yes - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -fix 2 all enforce2d - -dump 1 all atom 100 dump.min - -thermo 100 - -run 1000 -Memory usage per processor = 2.06114 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.461717 0 2.532033 5.0190509 - 100 3.2788864 -0.74311698 0 2.5316708 15.912832 - 200 3.3041082 -0.77000277 0 2.5299752 15.602653 - 300 3.3840228 -0.84859211 0 2.5312006 15.188203 - 400 3.3916063 -0.85694601 0 2.5304208 15.383853 - 500 3.3136052 -0.77935264 0 2.5301106 15.833296 - 600 3.3888915 -0.85213742 0 2.532518 15.162759 - 700 3.2123632 -0.67641807 0 2.5319297 16.310592 - 800 3.3016497 -0.76571656 0 2.531806 15.639198 - 900 3.4621454 -0.9260857 0 2.531732 14.772965 - 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 -Loop time of 0.127753 on 4 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.057333 (44.8778) -Neigh time (%) = 0.016416 (12.8498) -Comm time (%) = 0.0303358 (23.7456) -Outpt time (%) = 0.0127025 (9.94295) -Other time (%) = 0.0109662 (8.58386) - -Nlocal: 200 ave 202 max 198 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 170.25 ave 176 max 167 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Neighs: 1936.75 ave 1963 max 1896 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 7747 -Ave neighs/atom = 9.68375 -Neighbor list builds = 203 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 25 -thermo 50 -minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 2.74779 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 - 1050 3.2803075 -2.8198371 0 0.45636995 1.6553949 - 1100 3.2803075 -2.8554989 0 0.42070813 1.6571551 - 1150 3.2803075 -2.8646695 0 0.41153758 1.7045388 - 1200 3.2803075 -2.8688213 0 0.40738582 1.6922085 - 1250 3.2803075 -2.8764988 0 0.39970826 1.6948532 - 1300 3.2803075 -2.8776606 0 0.39854651 1.6821387 - 1350 3.2803075 -2.8789379 0 0.39726915 1.6715024 - 1365 3.2803075 -2.879076 0 0.3971311 1.66923 -Loop time of 0.209153 on 4 procs for 365 steps with 800 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.744659361981 -2.87907436106 -2.8790759758 - Force two-norm initial, final = 2006.88 0.477401 - Force max component initial, final = 395.193 0.0879763 - Final line search alpha, max atom move = 0.00334856 0.000294593 - Iterations, force evaluations = 365 1437 - -Pair time (%) = 0.123585 (59.0883) -Neigh time (%) = 0.00630492 (3.0145) -Comm time (%) = 0.0376325 (17.9928) -Outpt time (%) = 0.0141935 (6.78618) -Other time (%) = 0.0274371 (13.1182) - -Nlocal: 200 ave 204 max 194 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 171.75 ave 173 max 170 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 1762.75 ave 1797 max 1711 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 7051 -Ave neighs/atom = 8.81375 -Neighbor list builds = 78 -Dangerous builds = 0 diff --git a/examples/msst/log.msst.28Mar11.linux.1 b/examples/msst/log.msst.28Mar11.linux.1 deleted file mode 100644 index f38baf2b97..0000000000 --- a/examples/msst/log.msst.28Mar11.linux.1 +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (27 Mar 2011) -# LJ test of msst shock dynamics - -# Energy in eV, time in ps, distance in angstroms. -units metal -boundary p p p - -atom_style atomic -timestep 1e-03 - -lattice fcc 5.3589 -Lattice spacing in x,y,z = 5.3589 5.3589 5.3589 - -## Specify the box as a given number of unit cells. -region box1 block 0 18 0 18 0 18 units lattice - -## Instantiate the system. -create_box 1 box1 -Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) - 1 by 1 by 1 processor grid -create_atoms 1 region box1 -Created 23328 atoms - -mass 1 40.00 - -# Initial velocities correspond to around 300K. -velocity all create 600.0 9999 - -pair_style lj/cut 10 -pair_coeff 1 1 0.01032 3.405 - -timestep 2e-3 - -# Equilibrate the system -fix 2 all nve -thermo 10 - -run 100 -Memory usage per processor = 17.1392 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 600 -1943.9014 0 -134.75058 992.06384 - 10 586.44651 -1917.3971 0 -149.11346 1306.17 - 20 539.94305 -1778.786 0 -150.72199 2492.7873 - 30 449.49509 -1506.4706 0 -151.12989 4667.6248 - 40 331.86049 -1151.7344 0 -151.09164 7379.764 - 50 258.27083 -929.8024 0 -151.05092 9103.558 - 60 256.1869 -923.58742 0 -151.1195 9252.9158 - 70 281.76061 -1000.7367 0 -151.1576 8739.2518 - 80 300.28534 -1056.589 0 -151.15321 8324.8812 - 90 305.83368 -1073.3097 0 -151.14426 8175.2478 - 100 304.06857 -1067.9843 0 -151.14112 8191.234 -Loop time of 6.19878 on 1 procs for 100 steps with 23328 atoms - -Pair time (%) = 5.89596 (95.115) -Neigh time (%) = 0.0967462 (1.56073) -Comm time (%) = 0.052855 (0.852669) -Outpt time (%) = 0.0015583 (0.0251389) -Other time (%) = 0.151652 (2.44648) - -Nlocal: 23328 ave 23328 max 23328 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22235 ave 22235 max 22235 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2183715 -Ave neighs/atom = 93.6092 -Neighbor list builds = 1 -Dangerous builds = 0 -unfix 2 - -# MSST fix -fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 -MSST parameters: - Shock in z direction - Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 - Shock velocity = 2.80000e+01 - Artificial viscosity (units of mass/length/time) = 3.00000e+02 - Initial pressure calculated on first step - Initial volume calculated on first step - Initial energy calculated on first step - -# this is needed to make etotal equal the MSST conserved quantity -fix_modify msst energy yes - -variable dhug equal f_msst[1] -variable dray equal f_msst[2] -variable lgr_vel equal f_msst[3] -variable lgr_pos equal f_msst[4] - -thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst - -run 100 -Fix MSST v0 = 8.97521e+05 -Fix MSST p0 = 8.10679e+03 -Fix MSST e0 = to be -1.51141e+02 -Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 -Memory usage per processor = 17.1456 Mbytes -Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst - 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 - 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 - 120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018 - 130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575 - 140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712 - 150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881 - 160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902 - 170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768 - 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 - 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 - 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 -Loop time of 7.99099 on 1 procs for 100 steps with 23328 atoms - -Pair time (%) = 5.95126 (74.4747) -Neigh time (%) = 0.19278 (2.41247) -Comm time (%) = 0.0422211 (0.528359) -Outpt time (%) = 0.0197036 (0.246573) -Other time (%) = 1.78502 (22.3379) - -Nlocal: 23328 ave 23328 max 23328 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22205 ave 22205 max 22205 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2183494 -Ave neighs/atom = 93.5997 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/examples/msst/log.msst.28Mar11.linux.4 b/examples/msst/log.msst.28Mar11.linux.4 deleted file mode 100644 index 31493e25f9..0000000000 --- a/examples/msst/log.msst.28Mar11.linux.4 +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (27 Mar 2011) -# LJ test of msst shock dynamics - -# Energy in eV, time in ps, distance in angstroms. -units metal -boundary p p p - -atom_style atomic -timestep 1e-03 - -lattice fcc 5.3589 -Lattice spacing in x,y,z = 5.3589 5.3589 5.3589 - -## Specify the box as a given number of unit cells. -region box1 block 0 18 0 18 0 18 units lattice - -## Instantiate the system. -create_box 1 box1 -Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) - 1 by 2 by 2 processor grid -create_atoms 1 region box1 -Created 23328 atoms - -mass 1 40.00 - -# Initial velocities correspond to around 300K. -velocity all create 600.0 9999 - -pair_style lj/cut 10 -pair_coeff 1 1 0.01032 3.405 - -timestep 2e-3 - -# Equilibrate the system -fix 2 all nve -thermo 10 - -run 100 -Memory usage per processor = 5.52775 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 600 -1943.9014 0 -134.75058 992.06384 - 10 586.47212 -1917.4465 0 -149.08565 1305.7368 - 20 540.13678 -1779.3375 0 -150.68935 2488.8545 - 30 450.11466 -1508.2891 0 -151.08028 4655.1306 - 40 332.99843 -1155.1208 0 -151.04685 7357.5162 - 50 259.2571 -932.72753 0 -151.0022 9086.2087 - 60 256.22581 -923.67654 0 -151.0913 9257.1571 - 70 281.12085 -998.79866 0 -151.14863 8759.7887 - 80 299.37658 -1053.8476 0 -151.1519 8352.9467 - 90 304.24026 -1068.4941 0 -151.13319 8218.1594 - 100 301.9683 -1061.6332 0 -151.12284 8244.1277 -Loop time of 1.58084 on 4 procs for 100 steps with 23328 atoms - -Pair time (%) = 1.40697 (89.0013) -Neigh time (%) = 0.023333 (1.47599) -Comm time (%) = 0.106886 (6.76136) -Outpt time (%) = 0.0017578 (0.111194) -Other time (%) = 0.0418939 (2.65011) - -Nlocal: 5832 ave 5850 max 5813 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 10571 ave 10590 max 10553 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 545762 ave 548069 max 543643 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 2183047 -Ave neighs/atom = 93.5805 -Neighbor list builds = 1 -Dangerous builds = 0 -unfix 2 - -# MSST fix -fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 -MSST parameters: - Shock in z direction - Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 - Shock velocity = 2.80000e+01 - Artificial viscosity (units of mass/length/time) = 3.00000e+02 - Initial pressure calculated on first step - Initial volume calculated on first step - Initial energy calculated on first step - -# this is needed to make etotal equal the MSST conserved quantity -fix_modify msst energy yes - -variable dhug equal f_msst[1] -variable dray equal f_msst[2] -variable lgr_vel equal f_msst[3] -variable lgr_pos equal f_msst[4] - -thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst - -run 100 -Fix MSST v0 = 8.97521e+05 -Fix MSST p0 = 8.18624e+03 -Fix MSST e0 = to be -1.51123e+02 -Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 -Memory usage per processor = 5.52775 Mbytes -Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst - 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 - 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 - 120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307 - 130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961 - 140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182 - 150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084 - 160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387 - 170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442 - 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 - 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 - 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 -Loop time of 2.02493 on 4 procs for 100 steps with 23328 atoms - -Pair time (%) = 1.42248 (70.2482) -Neigh time (%) = 0.0467892 (2.31066) -Comm time (%) = 0.107583 (5.31292) -Outpt time (%) = 0.00649673 (0.320837) -Other time (%) = 0.441585 (21.8074) - -Nlocal: 5832 ave 5874 max 5803 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 10563.8 ave 10588 max 10526 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 545708 ave 550787 max 542668 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 2182834 -Ave neighs/atom = 93.5714 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/examples/neb/log.neb.hop1.28Mar11.linux.4 b/examples/neb/log.neb.hop1.28Mar11.linux.4 deleted file mode 100644 index de01254787..0000000000 --- a/examples/neb/log.neb.hop1.28Mar11.linux.4 +++ /dev/null @@ -1,11 +0,0 @@ -LAMMPS (27 Mar 2011) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 4394.41 2794.68 0.412792 4.89878 4588.5 0.435986 0.429935 1.89114 0 -3.05358 0.333333 -2.61759 0.666667 -2.74485 1 -3.04753 -100 0.164918 0.117043 0.0732537 0.15376 0.168525 0.00709739 0.00227166 2.29242 0 -3.05359 0.320281 -3.04734 0.632798 -3.04649 1 -3.04876 -167 0.0994897 0.0756458 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -167 0.209589 0.180304 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877 -267 0.15398 0.138423 0.0531882 0.0645605 0.15398 0.00709334 0.00227324 2.30913 0 -3.05359 0.319343 -3.04735 0.633026 -3.0465 1 -3.04877 -339 0.0993121 0.0884507 0.0425229 0.0483306 0.0993121 0.00710366 0.00228423 2.31323 0 -3.05359 0.316066 -3.04739 0.617532 -3.04649 1 -3.04877 diff --git a/examples/neb/log.neb.hop2.28Mar11.linux.4 b/examples/neb/log.neb.hop2.28Mar11.linux.4 deleted file mode 100644 index 4ada43d113..0000000000 --- a/examples/neb/log.neb.hop2.28Mar11.linux.4 +++ /dev/null @@ -1,19 +0,0 @@ -LAMMPS (27 Mar 2011) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 14.4706 10.6542 0.404678 5.00393 14.6544 0.00184975 0.000683899 0.983929 0 -3.05148 0.333333 -3.04963 0.666667 -3.04964 1 -3.05032 -100 0.306936 0.142146 0.0645404 0.189924 0.558396 0.00153707 0.00153179 1.15591 0 -3.05149 0.287862 -3.05036 0.589376 -3.04995 1 -3.05148 -200 0.108674 0.0574548 0.0438421 0.05149 0.848466 0.00145851 0.00145766 1.16921 0 -3.05149 0.296608 -3.05032 0.622995 -3.05003 1 -3.05149 -300 0.116622 0.0305167 0.0306663 0.034651 1.01168 0.00140647 0.00140608 1.17007 0 -3.05149 0.309843 -3.05026 0.641883 -3.05009 1 -3.05149 -400 0.0571062 0.0165129 0.0209893 0.0233489 1.10722 0.0013733 0.00137311 1.17045 0 -3.05149 0.319454 -3.05022 0.652519 -3.05012 1 -3.05149 -500 0.0936843 0.0214814 0.0148238 0.0166974 1.15805 0.0013547 0.00135461 1.17063 0 -3.05149 0.324916 -3.0502 0.658164 -3.05014 1 -3.05149 -600 0.0256037 0.00569449 0.00957937 0.010672 1.19522 0.00134096 0.00134092 1.17082 0 -3.05149 0.328921 -3.05019 0.662223 -3.05015 1 -3.05149 -700 0.0537028 0.0124766 0.00682065 0.00772411 1.24647 0.00133485 0.00133482 1.17089 0 -3.05149 0.330657 -3.05018 0.663973 -3.05016 1 -3.05149 -720 0.00938685 0.0029987 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -720 1.24685 1.21665 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149 -820 0.141266 0.078847 0.00449505 0.0051238 0.141266 0.00160235 0.00160233 1.17165 0 -3.05149 0.285752 -3.05036 0.501494 -3.04989 1 -3.05149 -920 0.0431108 0.0386382 0.00357902 0.00407779 0.0120304 0.00160204 0.00160203 1.17255 0 -3.05149 0.269474 -3.05045 0.503342 -3.04989 1 -3.05149 -1020 0.0302964 0.0117196 0.0024504 0.00286103 0.0302964 0.00160193 0.00160192 1.17392 0 -3.05149 0.257973 -3.05051 0.504507 -3.04989 1 -3.05149 -1102 0.00929979 0.00561668 0.00189518 0.00224715 0.00789551 0.00160187 0.00160187 1.17439 0 -3.05149 0.255249 -3.05053 0.504922 -3.04989 1 -3.05149 diff --git a/examples/nemd/log.nemd.28Mar11.linux.1 b/examples/nemd/log.nemd.28Mar11.linux.1 deleted file mode 100644 index 04d977846a..0000000000 --- a/examples/nemd/log.nemd.28Mar11.linux.1 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2d - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd id type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 2.06269 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.431 1.2080502 189.52855 - 1000 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855 - 2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855 - 3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855 - 4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855 - 5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855 - 6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855 - 7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855 - 8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855 - 9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855 - 10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855 - 11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855 - 12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855 - 13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855 - 14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855 - 15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855 - 16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855 - 17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855 - 18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855 - 19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855 - 20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855 - 21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855 - 22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855 - 23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855 - 24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855 - 25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855 - 26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855 - 27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855 - 28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855 - 29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855 - 30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855 - 31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855 - 32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855 - 33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855 - 34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855 - 35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855 - 36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855 - 37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855 - 38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855 - 39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855 - 40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855 - 41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855 - 42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855 - 43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855 - 44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855 - 45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855 - 46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855 - 47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855 - 48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855 - 49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855 - 50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855 -Loop time of 1.73364 on 1 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.319555 (18.4325) -Neigh time (%) = 0.202125 (11.659) -Comm time (%) = 0.0959871 (5.53673) -Outpt time (%) = 0.0306251 (1.76652) -Other time (%) = 1.08535 (62.6052) - -Nlocal: 160 ave 160 max 160 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 66 ave 66 max 66 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 351 ave 351 max 351 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 351 -Ave neighs/atom = 2.19375 -Neighbor list builds = 5281 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.28Mar11.linux.4 b/examples/nemd/log.nemd.28Mar11.linux.4 deleted file mode 100644 index 95774d9e75..0000000000 --- a/examples/nemd/log.nemd.28Mar11.linux.4 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2d - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd id type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 2.06107 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.431 1.2080502 189.52855 - 1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855 - 2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855 - 3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855 - 4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855 - 5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855 - 6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855 - 7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855 - 8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855 - 9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855 - 10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855 - 11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855 - 12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855 - 13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855 - 14000 1.0157016 0.23244337 0 1.2417968 5.2814755 189.52855 - 15000 0.97926185 0.25586043 0 1.2290019 5.7214261 189.52855 - 16000 0.97227188 0.31314055 0 1.2793357 6.8241506 189.52855 - 17000 0.96852981 0.35100395 0 1.3134804 7.0649028 189.52855 - 18000 1.1085654 0.27395528 0 1.3755921 6.7712736 189.52855 - 19000 0.96398963 0.37791005 0 1.3358747 7.2803968 189.52855 - 20000 1.1052139 0.22151699 0 1.3198233 6.1052352 189.52855 - 21000 1.0247925 0.27137274 0 1.2897603 6.5849207 189.52855 - 22000 0.93938839 0.30314207 0 1.2366593 6.595332 189.52855 - 23000 0.99334679 0.23591222 0 1.2230506 6.1878225 189.52855 - 24000 0.9073739 0.27521816 0 1.176921 5.9267087 189.52855 - 25000 0.94494463 0.22935535 0 1.1683941 5.9152216 189.52855 - 26000 0.86853642 0.29409501 0 1.1572031 5.954043 189.52855 - 27000 0.91743759 0.22878785 0 1.1404915 5.1643423 189.52855 - 28000 0.95477588 0.23984744 0 1.188656 5.7184042 189.52855 - 29000 0.9728079 0.302162 0 1.2688898 6.1654993 189.52855 - 30000 1.0845432 0.25760404 0 1.3353688 6.6720682 189.52855 - 31000 1.0888846 0.30003878 0 1.3821178 6.8362396 189.52855 - 32000 1.2042881 0.23686646 0 1.4336278 6.0455518 189.52855 - 33000 1.0808179 0.39386743 0 1.4679303 7.7909089 189.52855 - 34000 1.1867656 0.28673543 0 1.4660837 6.5948047 189.52855 - 35000 0.97028185 0.41374453 0 1.3779621 7.7807884 189.52855 - 36000 1.0002227 0.27651055 0 1.2704819 7.3760836 189.52855 - 37000 0.94660455 0.24652778 0 1.187216 6.332323 189.52855 - 38000 0.83178765 0.28892942 0 1.1155184 6.4123419 189.52855 - 39000 0.86265113 0.22371815 0 1.0809777 5.2045565 189.52855 - 40000 0.80881572 0.28461642 0 1.088377 6.5566203 189.52855 - 41000 0.94600979 0.1896898 0 1.129787 4.6552838 189.52855 - 42000 0.92929867 0.21915148 0 1.142642 5.2363189 189.52855 - 43000 0.90225107 0.25879289 0 1.1554049 5.4810849 189.52855 - 44000 0.93214308 0.25236925 0 1.1786864 5.90167 189.52855 - 45000 0.94582471 0.25130262 0 1.1912159 5.8566866 189.52855 - 46000 0.981087 0.23592648 0 1.2108817 5.5938166 189.52855 - 47000 0.92897315 0.28026887 0 1.2034359 6.4933631 189.52855 - 48000 0.94342409 0.25722392 0 1.1947516 5.9003272 189.52855 - 49000 0.95473713 0.24804712 0 1.1968171 5.451928 189.52855 - 50000 0.93532095 0.24225736 0 1.1717326 5.9796847 189.52855 -Loop time of 1.40921 on 4 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.0880941 (6.25131) -Neigh time (%) = 0.0557205 (3.95402) -Comm time (%) = 0.611955 (43.4254) -Outpt time (%) = 0.0255623 (1.81394) -Other time (%) = 0.627878 (44.5553) - -Nlocal: 40 ave 41 max 38 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 35.75 ave 41 max 33 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Neighs: 86.75 ave 90 max 82 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 347 -Ave neighs/atom = 2.16875 -Neighbor list builds = 5286 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.28Mar11.linux.1 b/examples/obstacle/log.obstacle.28Mar11.linux.1 deleted file mode 100644 index df74b2cdd4..0000000000 --- a/examples/obstacle/log.obstacle.28Mar11.linux.1 +++ /dev/null @@ -1,135 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d LJ obstacle flow - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 40 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 840 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -120 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -120 atoms in group upper -group boundary union lower upper -240 atoms in group boundary -group flow subtract all boundary -600 atoms in group flow - -set group lower type 2 - 120 settings made for type -set group upper type 3 - 120 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Poiselle flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -0.5 0.0 -fix 6 flow addforce 1.0 0.0 0.0 - -# 2 obstacles - -region void1 sphere 10 4 0 3 -delete_atoms region void1 -Deleted 36 atoms, new total = 804 -region void2 sphere 20 7 0 3 -delete_atoms region void2 -Deleted 35 atoms, new total = 769 - -fix 7 flow indent 100 sphere 10 4 0 4 -fix 8 flow indent 100 sphere 20 7 0 4 -fix 9 all enforce2d - -# Run - -timestep 0.003 -thermo 1000 -thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 100 dump.obstacle -#dump 1 all custom 100 dump.custom id type x y z vx vy - -run 25000 -Memory usage per processor = 2.06342 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.0027471 0 0 0.68849216 0.463265 1142.8674 - 1000 1 -0.33689286 0 0.34971312 1.2907615 1286.5545 - 2000 1 -0.36746164 0 0.31914434 1.1670767 1313.2217 - 3000 1 -0.52004751 0 0.16655848 1.4180076 1324.2707 - 4000 1 -0.50683859 0 0.17976739 1.4853867 1370.6777 - 5000 1 -0.49212307 0 0.19448291 1.2865932 1411.3324 - 6000 1 -0.45795739 0 0.22864859 1.242781 1441.6839 - 7000 1 -0.443252 0 0.24335398 1.2417302 1445.4704 - 8000 1 -0.37679433 0 0.30981165 1.1957462 1448.9419 - 9000 1 -0.41492237 0 0.27168361 1.0747045 1450.089 - 10000 1 -0.40197739 0 0.28462859 1.0279259 1456.1397 - 11000 1 -0.43056157 0 0.25604441 1.0722172 1449.4829 - 12000 1 -0.41156343 0 0.27504255 1.1499381 1452.9273 - 13000 1 -0.41466957 0 0.27193641 1.0548151 1455.565 - 14000 1 -0.41349951 0 0.27310647 1.0064325 1459.8774 - 15000 1 -0.4058151 0 0.28079088 0.96339054 1459.8033 - 16000 1 -0.37996671 0 0.30663928 1.0352366 1455.9433 - 17000 1 -0.35238448 0 0.3342215 0.94045311 1467.1239 - 18000 1 -0.39054272 0 0.29606326 1.0575731 1462.7124 - 19000 1 -0.36310964 0 0.32349634 0.97451832 1467.3645 - 20000 1 -0.37725444 0 0.30935154 0.98660138 1461.9506 - 21000 1 -0.37974771 0 0.30685827 0.94488958 1460.4569 - 22000 1 -0.35523952 0 0.33136646 1.0169815 1461.2727 - 23000 1 -0.36389429 0 0.32271169 1.0120096 1467.6367 - 24000 1 -0.40916195 0 0.27744403 0.95800623 1463.0811 - 25000 1 -0.39382698 0 0.292779 0.95226646 1460.6167 -Loop time of 3.50378 on 1 procs for 25000 steps with 769 atoms - -Pair time (%) = 0.838852 (23.9413) -Neigh time (%) = 0.201731 (5.75751) -Comm time (%) = 0.0474997 (1.35567) -Outpt time (%) = 0.516879 (14.752) -Other time (%) = 1.89882 (54.1935) - -Nlocal: 769 ave 769 max 769 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1647 ave 1647 max 1647 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1647 -Ave neighs/atom = 2.14174 -Neighbor list builds = 1647 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.28Mar11.linux.4 b/examples/obstacle/log.obstacle.28Mar11.linux.4 deleted file mode 100644 index 76aafeeee4..0000000000 --- a/examples/obstacle/log.obstacle.28Mar11.linux.4 +++ /dev/null @@ -1,135 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d LJ obstacle flow - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 40 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) - 4 by 1 by 1 processor grid -create_atoms 1 box -Created 840 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -120 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -120 atoms in group upper -group boundary union lower upper -240 atoms in group boundary -group flow subtract all boundary -600 atoms in group flow - -set group lower type 2 - 120 settings made for type -set group upper type 3 - 120 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Poiselle flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -0.5 0.0 -fix 6 flow addforce 1.0 0.0 0.0 - -# 2 obstacles - -region void1 sphere 10 4 0 3 -delete_atoms region void1 -Deleted 36 atoms, new total = 804 -region void2 sphere 20 7 0 3 -delete_atoms region void2 -Deleted 35 atoms, new total = 769 - -fix 7 flow indent 100 sphere 10 4 0 4 -fix 8 flow indent 100 sphere 20 7 0 4 -fix 9 all enforce2d - -# Run - -timestep 0.003 -thermo 1000 -thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all - -dump 1 all atom 100 dump.obstacle -#dump 1 all custom 100 dump.custom id type x y z vx vy - -run 25000 -Memory usage per processor = 2.0558 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.0004177 0 0 0.68689281 0.46218884 1142.8674 - 1000 1 -0.32494012 0 0.36166587 1.2242587 1282.3056 - 2000 1 -0.37815616 0 0.30844982 1.0644647 1312.3508 - 3000 1 -0.49062349 0 0.1959825 1.524186 1322.0444 - 4000 1 -0.50104961 0 0.18555637 1.4608096 1367.4322 - 5000 1 -0.46523216 0 0.22137383 1.3335657 1406.7051 - 6000 1 -0.47059773 0 0.21600825 1.2548634 1423.0902 - 7000 1 -0.44657953 0 0.24002645 1.106616 1436.7658 - 8000 1 -0.43539162 0 0.25121437 1.0742654 1442.8753 - 9000 1 -0.38186467 0 0.30474131 1.0117035 1447.3876 - 10000 1 -0.39896866 0 0.28763732 1.0524893 1446.5995 - 11000 1 -0.37849424 0 0.30811174 1.0893542 1442.4734 - 12000 1 -0.39472467 0 0.29188132 1.0838529 1443.7807 - 13000 1 -0.37490702 0 0.31169896 1.1173928 1457.8891 - 14000 1 -0.36757971 0 0.31902627 1.027341 1463.8882 - 15000 1 -0.40485222 0 0.28175376 1.0862575 1461.3309 - 16000 1 -0.38136304 0 0.30524295 1.0094705 1460.0656 - 17000 1 -0.37412919 0 0.3124768 0.99444621 1458.5668 - 18000 1 -0.36780296 0 0.31880302 0.99102309 1454.7293 - 19000 1 -0.36676642 0 0.31983956 0.98342341 1456.8015 - 20000 1 -0.39037633 0 0.29622965 1.0065285 1458.0052 - 21000 1 -0.37528404 0 0.31132195 0.93202146 1457.1218 - 22000 1 -0.40600625 0 0.28059973 1.0458453 1457.5121 - 23000 1 -0.37632791 0 0.31027808 0.91482419 1461.225 - 24000 1 -0.37066269 0 0.31594329 0.97118976 1456.6596 - 25000 1 -0.39711429 0 0.28949169 0.99340063 1456.4638 -Loop time of 1.66526 on 4 procs for 25000 steps with 769 atoms - -Pair time (%) = 0.206591 (12.4059) -Neigh time (%) = 0.0515214 (3.0939) -Comm time (%) = 0.399153 (23.9694) -Outpt time (%) = 0.211481 (12.6996) -Other time (%) = 0.796512 (47.8311) - -Nlocal: 192.25 ave 234 max 156 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Nghost: 42 ave 50 max 38 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Neighs: 405 ave 561 max 281 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 1620 -Ave neighs/atom = 2.10663 -Neighbor list builds = 1629 -Dangerous builds = 1 diff --git a/examples/peptide/log.peptide.28Mar11.linux.1 b/examples/peptide/log.peptide.28Mar11.linux.1 deleted file mode 100644 index fb833906d9..0000000000 --- a/examples/peptide/log.peptide.28Mar11.linux.1 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (27 Mar 2011) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide - -compute bnd all property/local btype batom1 batom2 -dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] - -run 300 -PPPM initialization ... - G vector = 0.268721 - grid = 15 15 15 - stencil order = 5 - RMS precision = 4.86052e-05 - brick FFT buffer size/proc = 10648 3375 5808 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 23.1624 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762 ----------------- Step 50 ----- CPU = 1.7148 (sec) ---------------- -TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748 -PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770 -E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80799e-07 - 6 0.997 1.06209e-06 - 8 1.08 6.20484e-07 - 10 1.111 6.23444e-07 - 12 1.08 2.68063e-07 - 14 0.96 0 - 18 0.957201 5.38017e-06 - 31 104.52 0.000502314 ----------------- Step 100 ----- CPU = 3.4440 (sec) ---------------- -TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664 -PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266 -E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626 ----------------- Step 150 ----- CPU = 5.2162 (sec) ---------------- -TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740 -PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8593 -E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685 -E_coul = 26716.7990 E_long = -33906.8220 Press = -333.1912 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18836e-07 - 6 0.997 1.50836e-07 - 8 1.08 6.58288e-08 - 10 1.111 5.55388e-07 - 12 1.08 1.99221e-07 - 14 0.96 0 - 18 0.957201 3.59665e-06 - 31 104.52 0.000388185 ----------------- Step 200 ----- CPU = 6.9555 (sec) ---------------- -TotEng = -5308.4531 KinEng = 1100.5081 Temp = 273.5473 -PotEng = -6408.9612 E_bond = 18.2714 E_angle = 33.3035 -E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253 -E_coul = 26735.6523 E_long = -33901.9341 Press = -1470.4125 ----------------- Step 250 ----- CPU = 8.7399 (sec) ---------------- -TotEng = -5294.1792 KinEng = 1071.1639 Temp = 266.2534 -PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1951 -E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442 -E_coul = 26713.3849 E_long = -33908.2636 Press = -188.7523 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78179e-06 - 6 0.997001 3.49519e-06 - 8 1.08 2.09282e-06 - 10 1.111 5.64213e-06 - 12 1.08 2.10337e-06 - 14 0.96 0 - 18 0.957202 7.67605e-06 - 31 104.52 0.000806296 ----------------- Step 300 ----- CPU = 10.5266 (sec) ---------------- -TotEng = -5251.4367 KinEng = 1123.6271 Temp = 279.2938 -PotEng = -6375.0637 E_bond = 14.2250 E_angle = 38.4733 -E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4580 -E_coul = 26744.9478 E_long = -33908.6682 Press = -469.4705 -Loop time of 10.5266 on 1 procs for 300 steps with 2004 atoms - -Pair time (%) = 8.0904 (76.8567) -Bond time (%) = 0.0330784 (0.314237) -Kspce time (%) = 1.24323 (11.8104) -Neigh time (%) = 0.953025 (9.05349) -Comm time (%) = 0.0600786 (0.570731) -Outpt time (%) = 0.0094595 (0.0898628) -Other time (%) = 0.137332 (1.30462) - -FFT time (% of Kspce) = 0.136628 (10.9898) -FFT Gflps 3d (1d only) = 1.2041 1.8243 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11181 ave 11181 max 11181 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708037 ave 708037 max 708037 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708037 -Ave neighs/atom = 353.312 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peptide/log.peptide.28Mar11.linux.4 b/examples/peptide/log.peptide.28Mar11.linux.4 deleted file mode 100644 index e0100745d7..0000000000 --- a/examples/peptide/log.peptide.28Mar11.linux.4 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (27 Mar 2011) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide - -compute bnd all property/local btype batom1 batom2 -dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] - -run 300 -PPPM initialization ... - G vector = 0.268721 - grid = 15 15 15 - stencil order = 5 - RMS precision = 4.86052e-05 - brick FFT buffer size/proc = 4312 960 3696 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 10.6052 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762 ----------------- Step 50 ----- CPU = 0.5035 (sec) ---------------- -TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748 -PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770 -E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80799e-07 - 6 0.997 1.06209e-06 - 8 1.08 6.20484e-07 - 10 1.111 6.23444e-07 - 12 1.08 2.68063e-07 - 14 0.96 0 - 18 0.957201 5.38017e-06 - 31 104.52 0.000502314 ----------------- Step 100 ----- CPU = 1.0089 (sec) ---------------- -TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664 -PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266 -E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626 ----------------- Step 150 ----- CPU = 1.5261 (sec) ---------------- -TotEng = -5287.2844 KinEng = 1098.6039 Temp = 273.0740 -PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8593 -E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685 -E_coul = 26716.7990 E_long = -33906.8220 Press = -333.1910 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18836e-07 - 6 0.997 1.50835e-07 - 8 1.08 6.58286e-08 - 10 1.111 5.55388e-07 - 12 1.08 1.99221e-07 - 14 0.96 0 - 18 0.957201 3.59665e-06 - 31 104.52 0.000388185 ----------------- Step 200 ----- CPU = 2.0277 (sec) ---------------- -TotEng = -5308.4533 KinEng = 1100.5081 Temp = 273.5473 -PotEng = -6408.9613 E_bond = 18.2714 E_angle = 33.3035 -E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253 -E_coul = 26735.6522 E_long = -33901.9341 Press = -1470.4128 ----------------- Step 250 ----- CPU = 2.5482 (sec) ---------------- -TotEng = -5294.1793 KinEng = 1071.1639 Temp = 266.2534 -PotEng = -6365.3432 E_bond = 14.2022 E_angle = 39.1951 -E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442 -E_coul = 26713.3849 E_long = -33908.2636 Press = -188.7520 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78179e-06 - 6 0.997001 3.49518e-06 - 8 1.08 2.09281e-06 - 10 1.111 5.64213e-06 - 12 1.08 2.10337e-06 - 14 0.96 0 - 18 0.957202 7.67601e-06 - 31 104.52 0.000806295 ----------------- Step 300 ----- CPU = 3.0773 (sec) ---------------- -TotEng = -5251.4367 KinEng = 1123.6267 Temp = 279.2938 -PotEng = -6375.0634 E_bond = 14.2250 E_angle = 38.4733 -E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4580 -E_coul = 26744.9481 E_long = -33908.6682 Press = -469.4697 -Loop time of 3.07745 on 4 procs for 300 steps with 2004 atoms - -Pair time (%) = 1.94511 (63.2051) -Bond time (%) = 0.00942487 (0.306256) -Kspce time (%) = 0.515528 (16.7518) -Neigh time (%) = 0.224395 (7.29158) -Comm time (%) = 0.221778 (7.20655) -Outpt time (%) = 0.00817496 (0.26564) -Other time (%) = 0.153044 (4.97309) - -FFT time (% of Kspce) = 0.0852013 (16.527) -FFT Gflps 3d (1d only) = 1.93089 6.56039 - -Nlocal: 501 ave 508 max 490 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 6586.25 ave 6628 max 6548 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 177009 ave 180567 max 170213 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 708037 -Ave neighs/atom = 353.312 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peri/log.peri.28Mar11.linux.1 b/examples/peri/log.peri.28Mar11.linux.1 deleted file mode 100644 index 157bfc603c..0000000000 --- a/examples/peri/log.peri.28Mar11.linux.1 +++ /dev/null @@ -1,81 +0,0 @@ -LAMMPS (27 Mar 2011) -# small Peridynamic cylinder hit by projectile - -units si -boundary s s s -atom_style peri -atom_modify map array -neighbor 0.0010 bin - -# small target - -lattice sc 0.0005 -Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 -region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box -create_box 1 target -Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) - 1 by 1 by 1 processor grid -create_atoms 1 region target -Created 3487 atoms - -pair_style peri/pmb -pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 -set group all density 2200 - 3487 settings made for density -set group all volume 1.25e-10 - 3487 settings made for volume -velocity all set 0.0 0.0 0.0 sum no units box -fix 1 all nve - -# spherical indenter to shatter target - -variable y0 equal 0.00155 -variable vy equal -100 -variable y equal "v_y0 + step*dt*v_vy" - -fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box - -compute 1 all damage/atom -timestep 1.0e-7 -thermo 100 - -dump 1 all custom 100 dump.peri id type x y z c_1 - -run 1000 -Peridynamic bonds: - total # of bonds = 335966 - bonds/atom = 96.3482 -Memory usage per processor = 24.3825 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 0 0 0 0 5.41008e-07 - 100 1.7890585e+24 552721.8 0 681881.47 1.5915936e+11 5.41008e-07 - 200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.0978012e+14 5.9404973e-07 - 300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.8437951e+14 8.6166616e-07 - 400 3.815184e+27 6225081.7 0 2.8165928e+08 1.7151711e+14 1.0705801e-06 - 500 4.2580877e+27 20212686 0 3.2762196e+08 1.5382376e+14 1.3323008e-06 - 600 5.5126512e+27 30861342 0 4.2884284e+08 1.6440558e+14 1.6138199e-06 - 700 1.1807414e+28 23119941 0 8.7554687e+08 2.8055357e+14 2.0255833e-06 - 800 1.2424839e+28 2407361.6 0 8.994088e+08 2.269543e+14 2.6348959e-06 - 900 1.2358395e+28 4532520.7 0 8.9673706e+08 1.8249059e+14 3.2593627e-06 - 1000 1.2341057e+28 3219947.1 0 8.9417281e+08 1.5276039e+14 3.8882369e-06 -Loop time of 64.495 on 1 procs for 1000 steps with 3487 atoms - -Pair time (%) = 63.2867 (98.1265) -Neigh time (%) = 0.822339 (1.27504) -Comm time (%) = 0.0034833 (0.00540088) -Outpt time (%) = 0.106164 (0.164607) -Other time (%) = 0.276313 (0.428426) - -Nlocal: 3487 ave 3487 max 3487 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 567140 ave 567140 max 567140 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1209076 -Ave neighs/atom = 346.738 -Neighbor list builds = 46 -Dangerous builds = 0 diff --git a/examples/peri/log.peri.28Mar11.linux.4 b/examples/peri/log.peri.28Mar11.linux.4 deleted file mode 100644 index 74006b6513..0000000000 --- a/examples/peri/log.peri.28Mar11.linux.4 +++ /dev/null @@ -1,81 +0,0 @@ -LAMMPS (27 Mar 2011) -# small Peridynamic cylinder hit by projectile - -units si -boundary s s s -atom_style peri -atom_modify map array -neighbor 0.0010 bin - -# small target - -lattice sc 0.0005 -Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 -region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box -create_box 1 target -Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) - 2 by 1 by 2 processor grid -create_atoms 1 region target -Created 3487 atoms - -pair_style peri/pmb -pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 -set group all density 2200 - 3487 settings made for density -set group all volume 1.25e-10 - 3487 settings made for volume -velocity all set 0.0 0.0 0.0 sum no units box -fix 1 all nve - -# spherical indenter to shatter target - -variable y0 equal 0.00155 -variable vy equal -100 -variable y equal "v_y0 + step*dt*v_vy" - -fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box - -compute 1 all damage/atom -timestep 1.0e-7 -thermo 100 - -dump 1 all custom 100 dump.peri id type x y z c_1 - -run 1000 -Peridynamic bonds: - total # of bonds = 335966 - bonds/atom = 96.3482 -Memory usage per processor = 18.8838 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 0 0 0 0 5.41008e-07 - 100 1.7890585e+24 552721.8 0 681881.47 1.5915936e+11 5.41008e-07 - 200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.0978012e+14 5.9404973e-07 - 300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.8437951e+14 8.6166616e-07 - 400 3.815184e+27 6225081.7 0 2.8165928e+08 1.7151711e+14 1.0705801e-06 - 500 4.2580877e+27 20212686 0 3.2762196e+08 1.5382376e+14 1.3323008e-06 - 600 5.5126512e+27 30861342 0 4.2884284e+08 1.6440558e+14 1.6138199e-06 - 700 1.1807414e+28 23119941 0 8.7554687e+08 2.8055357e+14 2.0255833e-06 - 800 1.2424839e+28 2407361.5 0 8.994088e+08 2.269543e+14 2.6348959e-06 - 900 1.2358395e+28 4532519.9 0 8.9673706e+08 1.8249059e+14 3.2593627e-06 - 1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.5276039e+14 3.8882369e-06 -Loop time of 17.7788 on 4 procs for 1000 steps with 3487 atoms - -Pair time (%) = 15.3638 (86.4159) -Neigh time (%) = 0.200702 (1.12888) -Comm time (%) = 2.03985 (11.4734) -Outpt time (%) = 0.0963216 (0.541777) -Other time (%) = 0.0782183 (0.439951) - -Nlocal: 871.75 ave 923 max 823 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 1343.25 ave 1392 max 1292 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 141785 ave 171378 max 115621 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -FullNghs: 302269 ave 346070 max 260820 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 1209076 -Ave neighs/atom = 346.738 -Neighbor list builds = 46 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.28Mar11.linux.1 b/examples/pour/log.pour.28Mar11.linux.1 deleted file mode 100644 index edf2783ece..0000000000 --- a/examples/pour/log.pour.28Mar11.linux.1 +++ /dev/null @@ -1,140 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pour granular particles into chute container, then induce flow - -atom_style granular -boundary p p fm -newton off -communicate single vel yes - -region reg block -10 10 -10 10 -0.5 16 units box -create_box 1 reg -Created orthogonal box = (-10 -10 -0.5) to (10 10 16) - 1 by 1 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. - -pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -timestep 0.001 - -fix 1 all nve/sphere -fix 2 all gravity 1.0 spherical 0.0 -180.0 -fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 - -region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box -fix ins all pour 3000 1 300719 vol 0.13 50 region slab -Particle insertion: 402 every 3162 steps, 3000 by step 22135 - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -dump id all atom 1000 dump.pour -run 25000 -Memory usage per processor = 9.53798 Mbytes -Step Atoms KinEng 1 Volume - 0 0 -0 0 6600 - 1000 402 779.98578 0 6600 - 2000 402 1424.4252 0 6600 - 3000 402 1425.0863 12.9927 6600 - 4000 804 1724.8532 47.325647 6600 - 5000 804 1598.6681 64.779741 6600 - 6000 804 1364.8231 61.75911 6600 - 7000 1206 1519.7287 69.028648 6600 - 8000 1206 1409.6162 62.604955 6600 - 9000 1206 1243.5289 52.989305 6600 - 10000 1608 1403.0711 56.9465 6600 - 11000 1608 1225.8111 52.938639 6600 - 12000 1608 1180.1935 40.544973 6600 - 13000 2010 1328.8958 49.216222 6600 - 14000 2010 1178.4104 44.431482 6600 - 15000 2010 998.18775 45.388975 6600 - 16000 2412 1050.7228 44.704814 6600 - 17000 2412 1025.5915 40.030825 6600 - 18000 2412 919.51551 36.650545 6600 - 19000 2814 1006.5829 41.592546 6600 - 20000 2814 964.34863 40.248622 6600 - 21000 2814 755.00069 47.423444 6600 - 22000 2814 516.03089 37.374261 6600 - 23000 3000 412.07349 38.529474 6600 - 24000 3000 352.98971 25.413823 6600 - 25000 3000 224.4892 26.293648 6600 -Loop time of 16.2706 on 1 procs for 25000 steps with 3000 atoms - -Pair time (%) = 9.93414 (61.0559) -Neigh time (%) = 1.52613 (9.37968) -Comm time (%) = 0.33667 (2.06919) -Outpt time (%) = 0.0725436 (0.445858) -Other time (%) = 4.40109 (27.0494) - -Nlocal: 3000 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 675 ave 675 max 675 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13593 ave 13593 max 13593 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13593 -Ave neighs/atom = 4.531 -Neighbor list builds = 1154 -Dangerous builds = 0 - -unfix ins -fix 2 all gravity 1.0 chute 26.0 -run 25000 -Memory usage per processor = 10.3382 Mbytes -Step Atoms KinEng 1 Volume - 25000 3000 224.4892 26.293648 6600 - 26000 3000 109.35155 19.099437 6600 - 27000 3000 106.58675 12.27262 6600 - 28000 3000 183.89427 10.880842 6600 - 29000 3000 292.94648 11.873629 6600 - 30000 3000 464.71914 16.448049 6600 - 31000 3000 686.57043 21.625578 6600 - 32000 3000 928.71115 29.23142 6600 - 33000 3000 1306.1411 35.231678 6600 - 34000 3000 1749.5669 40.390136 6600 - 35000 3000 2276.5984 52.718937 6600 - 36000 3000 2903.9133 59.451797 6600 - 37000 3000 3546.0796 61.447694 6600 - 38000 3000 4236.2302 80.403853 6600 - 39000 3000 5094.5896 91.929565 6600 - 40000 3000 5945.8279 104.35396 6600 - 41000 3000 6966.1795 111.16923 6600 - 42000 3000 8070.0072 125.57778 6600 - 43000 3000 9283.327 145.20852 6600 - 44000 3000 10603.168 165.13356 6600 - 45000 3000 11844.495 162.80115 6600 - 46000 3000 13223.004 179.54672 6600 - 47000 3000 14640.883 189.5725 6600 - 48000 3000 16191.178 222.62089 6600 - 49000 3000 17788.584 221.35968 6600 - 50000 3000 19393.123 255.33084 6600 -Loop time of 31.9877 on 1 procs for 25000 steps with 3000 atoms - -Pair time (%) = 21.7568 (68.0161) -Neigh time (%) = 2.29067 (7.1611) -Comm time (%) = 0.723586 (2.26207) -Outpt time (%) = 0.118071 (0.369114) -Other time (%) = 7.09858 (22.1916) - -Nlocal: 3000 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 763 ave 763 max 763 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14168 ave 14168 max 14168 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14168 -Ave neighs/atom = 4.72267 -Neighbor list builds = 807 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.28Mar11.linux.4 b/examples/pour/log.pour.28Mar11.linux.4 deleted file mode 100644 index 3444cd7de6..0000000000 --- a/examples/pour/log.pour.28Mar11.linux.4 +++ /dev/null @@ -1,140 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pour granular particles into chute container, then induce flow - -atom_style granular -boundary p p fm -newton off -communicate single vel yes - -region reg block -10 10 -10 10 -0.5 16 units box -create_box 1 reg -Created orthogonal box = (-10 -10 -0.5) to (10 10 16) - 2 by 2 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. - -pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -timestep 0.001 - -fix 1 all nve/sphere -fix 2 all gravity 1.0 spherical 0.0 -180.0 -fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 - -region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box -fix ins all pour 3000 1 300719 vol 0.13 50 region slab -Particle insertion: 402 every 3162 steps, 3000 by step 22135 - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -dump id all atom 1000 dump.pour -run 25000 -Memory usage per processor = 9.4131 Mbytes -Step Atoms KinEng 1 Volume - 0 0 -0 0 6600 - 1000 402 779.98578 0 6600 - 2000 402 1424.4252 0 6600 - 3000 402 1425.0863 12.9927 6600 - 4000 804 1724.8627 47.36161 6600 - 5000 804 1599.9516 63.808734 6600 - 6000 804 1359.1774 63.495338 6600 - 7000 1206 1532.7896 68.602762 6600 - 8000 1206 1403.019 62.696462 6600 - 9000 1206 1246.5766 52.235655 6600 - 10000 1608 1384.2206 51.017669 6600 - 11000 1608 1247.6415 50.760042 6600 - 12000 1608 1195.7464 41.478899 6600 - 13000 2010 1319.9158 53.65564 6600 - 14000 2010 1195.3567 44.039046 6600 - 15000 2010 978.10764 39.976633 6600 - 16000 2412 1050.2028 45.306777 6600 - 17000 2412 1042.2556 39.814723 6600 - 18000 2412 894.58742 40.161025 6600 - 19000 2814 1009.3277 35.382235 6600 - 20000 2814 959.77476 43.212143 6600 - 21000 2814 757.47849 39.534175 6600 - 22000 2814 516.06689 40.398841 6600 - 23000 3000 425.8695 34.108574 6600 - 24000 3000 364.2896 21.08092 6600 - 25000 3000 233.88996 22.425122 6600 -Loop time of 5.35857 on 4 procs for 25000 steps with 3000 atoms - -Pair time (%) = 2.58517 (48.2436) -Neigh time (%) = 0.38742 (7.22992) -Comm time (%) = 0.998725 (18.6379) -Outpt time (%) = 0.0733539 (1.36891) -Other time (%) = 1.3139 (24.5197) - -Nlocal: 750 ave 756 max 739 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 393.25 ave 396 max 391 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 3579.5 ave 3599 max 3555 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 14318 -Ave neighs/atom = 4.77267 -Neighbor list builds = 1152 -Dangerous builds = 0 - -unfix ins -fix 2 all gravity 1.0 chute 26.0 -run 25000 -Memory usage per processor = 10.193 Mbytes -Step Atoms KinEng 1 Volume - 25000 3000 233.88996 22.425122 6600 - 26000 3000 94.802134 17.549122 6600 - 27000 3000 84.658562 11.506407 6600 - 28000 3000 149.0234 10.886705 6600 - 29000 3000 243.83101 12.132532 6600 - 30000 3000 381.15166 15.317159 6600 - 31000 3000 587.71932 21.367984 6600 - 32000 3000 826.0934 26.605551 6600 - 33000 3000 1140.3342 31.96551 6600 - 34000 3000 1505.7889 37.710536 6600 - 35000 3000 1960.1845 45.237554 6600 - 36000 3000 2472.9089 53.069981 6600 - 37000 3000 3112.7739 62.581623 6600 - 38000 3000 3734.7804 67.445495 6600 - 39000 3000 4500.8872 84.18578 6600 - 40000 3000 5355.3316 93.151633 6600 - 41000 3000 6255.1324 108.97752 6600 - 42000 3000 7324.1987 117.58036 6600 - 43000 3000 8367.5898 121.51706 6600 - 44000 3000 9496.1313 142.43277 6600 - 45000 3000 10606.37 154.24175 6600 - 46000 3000 11882.466 176.47919 6600 - 47000 3000 13234.56 183.71094 6600 - 48000 3000 14627.514 184.71949 6600 - 49000 3000 16011.412 206.20932 6600 - 50000 3000 17388.366 220.15287 6600 -Loop time of 10.2705 on 4 procs for 25000 steps with 3000 atoms - -Pair time (%) = 5.70912 (55.5874) -Neigh time (%) = 0.565246 (5.50358) -Comm time (%) = 1.71767 (16.7243) -Outpt time (%) = 0.119911 (1.16752) -Other time (%) = 2.15857 (21.0172) - -Nlocal: 750 ave 763 max 736 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 398.5 ave 403 max 392 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 3670 ave 3803 max 3551 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 14680 -Ave neighs/atom = 4.89333 -Neighbor list builds = 784 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.28Mar11.linux.1 b/examples/pour/log.pour.2d.28Mar11.linux.1 deleted file mode 100644 index 97c2f4c527..0000000000 --- a/examples/pour/log.pour.2d.28Mar11.linux.1 +++ /dev/null @@ -1,93 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pour 2d granular particles into container - -dimension 2 -atom_style granular -boundary f fm p -newton off -communicate single vel yes - -region reg block 0 100 0 50 -0.5 0.5 units box -create_box 1 reg -Created orthogonal box = (0 0 -0.5) to (100 50 0.5) - 1 by 1 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian). - -pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0 -pair_coeff * * - -timestep 0.001 - -fix 1 all nve/sphere -fix 2 all gravity 1.0 spherical 0.0 -180.0 -fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100 -fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL - -region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box -fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab -Particle insertion: 224 every 3000 steps, 1000 by step 12001 - -fix 3 all enforce2d - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -dump id all atom 250 dump.pour -run 25000 -Memory usage per processor = 9.65629 Mbytes -Step Atoms KinEng 1 Volume - 0 0 -0 0 5000 - 1000 224 185.87695 0 5000 - 2000 224 348.08417 0 5000 - 3000 224 565.2162 0 5000 - 4000 448 1042.9716 0 5000 - 5000 448 1542.0614 0 5000 - 6000 448 1766.5136 41.192729 5000 - 7000 672 1846.4596 67.352592 5000 - 8000 672 1814.3429 92.898167 5000 - 9000 672 1662.3648 111.88801 5000 - 10000 896 1655.1664 91.582952 5000 - 11000 896 1550.2423 70.438544 5000 - 12000 896 1488.1978 65.021653 5000 - 13000 1000 1482.2858 69.55715 5000 - 14000 1000 1355.7496 55.162745 5000 - 15000 1000 1137.9735 56.730082 5000 - 16000 1000 778.31206 50.833407 5000 - 17000 1000 460.23433 41.153574 5000 - 18000 1000 332.84841 29.77631 5000 - 19000 1000 145.02651 27.327555 5000 - 20000 1000 41.913445 19.800906 5000 - 21000 1000 20.443051 12.249147 5000 - 22000 1000 15.845191 9.3147926 5000 - 23000 1000 13.747307 6.6221816 5000 - 24000 1000 12.729284 4.9740484 5000 - 25000 1000 9.7364787 3.6669868 5000 -Loop time of 5.29054 on 1 procs for 25000 steps with 1000 atoms - -Pair time (%) = 2.4216 (45.7723) -Neigh time (%) = 0.442273 (8.35969) -Comm time (%) = 0.0201485 (0.38084) -Outpt time (%) = 0.124567 (2.35452) -Other time (%) = 2.28195 (43.1327) - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2371 ave 2371 max 2371 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2371 -Ave neighs/atom = 2.371 -Neighbor list builds = 2038 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.28Mar11.linux.4 b/examples/pour/log.pour.2d.28Mar11.linux.4 deleted file mode 100644 index c01425b02b..0000000000 --- a/examples/pour/log.pour.2d.28Mar11.linux.4 +++ /dev/null @@ -1,93 +0,0 @@ -LAMMPS (27 Mar 2011) -# Pour 2d granular particles into container - -dimension 2 -atom_style granular -boundary f fm p -newton off -communicate single vel yes - -region reg block 0 100 0 50 -0.5 0.5 units box -create_box 1 reg -Created orthogonal box = (0 0 -0.5) to (100 50 0.5) - 2 by 2 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian). - -pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0 -pair_coeff * * - -timestep 0.001 - -fix 1 all nve/sphere -fix 2 all gravity 1.0 spherical 0.0 -180.0 -fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100 -fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL - -region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box -fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab -Particle insertion: 224 every 3000 steps, 1000 by step 12001 - -fix 3 all enforce2d - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -dump id all atom 250 dump.pour -run 25000 -Memory usage per processor = 9.62945 Mbytes -Step Atoms KinEng 1 Volume - 0 0 -0 0 5000 - 1000 224 185.87695 0 5000 - 2000 224 348.08417 0 5000 - 3000 224 565.2162 0 5000 - 4000 448 1042.9716 0 5000 - 5000 448 1542.0614 0 5000 - 6000 448 1766.5136 41.192729 5000 - 7000 672 1846.4596 67.352592 5000 - 8000 672 1814.3429 92.898167 5000 - 9000 672 1662.3648 111.88801 5000 - 10000 896 1655.1664 91.582951 5000 - 11000 896 1550.2472 70.43916 5000 - 12000 896 1486.6001 65.153062 5000 - 13000 1000 1476.4232 71.426666 5000 - 14000 1000 1349.7768 53.749226 5000 - 15000 1000 1107.954 60.40274 5000 - 16000 1000 774.48863 54.712077 5000 - 17000 1000 441.06089 41.934396 5000 - 18000 1000 325.90138 28.773792 5000 - 19000 1000 150.83424 30.229981 5000 - 20000 1000 34.992857 16.39147 5000 - 21000 1000 22.700146 10.795777 5000 - 22000 1000 17.092041 8.5901648 5000 - 23000 1000 12.187351 6.5022377 5000 - 24000 1000 9.5515285 4.4264435 5000 - 25000 1000 8.5321058 4.1425938 5000 -Loop time of 2.89865 on 4 procs for 25000 steps with 1000 atoms - -Pair time (%) = 0.607728 (20.9659) -Neigh time (%) = 0.112781 (3.89081) -Comm time (%) = 0.193524 (6.67636) -Outpt time (%) = 0.103656 (3.57601) -Other time (%) = 1.88096 (64.8909) - -Nlocal: 250 ave 503 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5.25 ave 11 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 598.5 ave 1221 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2394 -Ave neighs/atom = 2.394 -Neighbor list builds = 2033 -Dangerous builds = 0 diff --git a/examples/prd/log.prd.0.28Mar11.linux.4 b/examples/prd/log.prd.0.28Mar11.linux.4 deleted file mode 100644 index 94e73dcfe9..0000000000 --- a/examples/prd/log.prd.0.28Mar11.linux.4 +++ /dev/null @@ -1,732 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 0 -# Parallel replica dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperature - -variable t equal 1800.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create $t 5287287 mom yes rot yes dist gaussian -velocity all create 1800 5287287 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1802.5039 -2211.666 0 -2092.8401 12351.692 - 10 996.01982 -2158.3093 0 -2092.649 14285.475 - 20 590.09928 -2131.1531 0 -2092.2521 12113.964 - 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 - 40 724.76581 -2137.281 0 -2089.5025 5999.4372 - 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 - 60 960.70653 -2150.7394 0 -2087.407 5687.324 - 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 - 80 796.82286 -2137.1227 0 -2084.5941 11307.153 - 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 - 100 1083.0647 -2152.0805 0 -2080.682 12015.018 - 110 846.80459 -2134.8152 0 -2078.9916 11904.208 - 120 1130.5577 -2151.6282 0 -2077.0988 9631.0553 - 130 1011.5223 -2141.5579 0 -2074.8757 9674.727 - 140 828.13015 -2127.6781 0 -2073.0856 10663.754 - 150 1213.6842 -2151.0205 0 -2071.0112 9358.162 - 160 1118.1701 -2142.223 0 -2068.5102 9705.042 - 170 815.94964 -2120.3781 0 -2066.5885 11111.781 - 180 1149.9499 -2140.3762 0 -2064.5684 10362.874 - 190 1265.3227 -2145.3133 0 -2061.8998 10208.885 - 200 967.96035 -2123.4032 0 -2059.5927 11429.676 - 210 1154.8198 -2133.5775 0 -2057.4487 10697.231 - 220 1309.6664 -2141.0968 0 -2054.7601 10123.484 - 230 1123.114 -2126.2814 0 -2052.2427 11010.813 - 240 1262.1761 -2133.0492 0 -2049.8432 10358.728 - 250 1387.1979 -2138.5224 0 -2047.0746 9224.1203 - 260 1099.3995 -2117.0127 0 -2044.5373 9902.009 - 270 1119.6867 -2116.1281 0 -2042.3154 9925.7178 - 280 1412.0178 -2132.6875 0 -2039.6036 8270.5884 - 290 1321.0773 -2123.8202 0 -2036.7313 8809.0223 - 300 1216.0708 -2114.3828 0 -2034.2162 9035.0512 - 310 1359.9122 -2121.2409 0 -2031.5918 7895.5635 - 320 1322.8642 -2116.0313 0 -2028.8245 8661.9299 - 330 1272.4262 -2110.1033 0 -2026.2215 10341.489 - 340 1451.8803 -2119.1983 0 -2023.4865 10343.627 - 350 1488.8525 -2118.6967 0 -2020.5476 10786.017 - 360 1330.5957 -2105.5746 0 -2017.8582 11501.105 - 370 1452.1996 -2110.9637 0 -2015.2308 11534.951 - 380 1598.8893 -2117.7127 0 -2012.3096 12209.282 - 390 1593.9074 -2114.5133 0 -2009.4386 13050.071 - 400 1580.9099 -2110.9274 0 -2006.7096 12007.149 - 410 1499.3026 -2102.9454 0 -2004.1074 10088.553 - 420 1368.9435 -2091.8877 0 -2001.6433 8465.3083 - 430 1297.2041 -2084.7532 0 -1999.2381 7269.5758 - 440 1450.1063 -2092.2353 0 -1996.6405 7033.8027 - 450 1534.8081 -2094.9394 0 -1993.7608 9081.5997 - 460 1556.639 -2093.5424 0 -1990.9246 12400.015 - 470 1803.1464 -2106.8774 0 -1988.0092 14192.515 - 480 1865.4976 -2108.05 0 -1985.0714 16740.251 - 490 1809.642 -2101.8102 0 -1982.5137 17670.617 - 500 1875.0318 -2103.7815 0 -1980.1744 15726.048 - 510 1835.5401 -2099.0223 0 -1978.0186 13590.87 - 520 1592.2743 -2081.0889 0 -1976.1219 12889.185 - 530 1621.098 -2081.1646 0 -1974.2975 12097.358 - 540 1787.4042 -2090.0335 0 -1972.203 11006.55 - 550 1629.769 -2077.5584 0 -1970.1196 11828.612 - 560 1633.9967 -2075.8478 0 -1968.1303 13013.747 - 570 1867.8884 -2089.0683 0 -1965.9321 12589.17 - 580 1897.3799 -2088.7925 0 -1963.7122 12142.767 - 590 1675.1213 -2072.2289 0 -1961.8004 12668.905 - 600 1852.5707 -2082.1073 0 -1959.9809 11872.082 - 610 1895.1634 -2083.0113 0 -1958.0771 12732.408 - 620 1759.7637 -2072.4168 0 -1956.4085 14720.014 - 630 1867.9005 -2077.9673 0 -1954.8303 15446.507 - 640 1882.4501 -2077.3643 0 -1953.2682 16189.673 - 650 1830.0215 -2072.5142 0 -1951.8743 15952.621 - 660 1989.6605 -2081.7336 0 -1950.5699 14441.731 - 670 2019.3348 -2082.5674 0 -1949.4475 13093.568 - 680 1806.7881 -2067.7448 0 -1948.6365 13695.415 - 690 1860.9944 -2070.6335 0 -1947.9518 13711.769 - 700 2035.4273 -2081.5085 0 -1947.3277 13969.607 - 710 1924.1115 -2073.7877 0 -1946.9451 14669.272 - 720 1925.0897 -2073.7075 0 -1946.8005 14665.913 - 730 1979.7127 -2077.3504 0 -1946.8425 14625.754 - 740 1932.6041 -2074.5197 0 -1947.1173 15051.1 - 750 1873.6645 -2071.0745 0 -1947.5575 14804.579 - 760 1916.3833 -2074.4703 0 -1948.1372 13868.322 - 770 1893.2199 -2073.6709 0 -1948.8647 14320.209 - 780 1868.0258 -2072.8444 0 -1949.6991 13913.255 - 790 1903.3142 -2076.1305 0 -1950.6589 13542.781 - 800 1852.3079 -2073.8193 0 -1951.7102 13663.021 - 810 1874.015 -2076.3795 0 -1952.8394 12583.329 - 820 1897.7242 -2079.181 0 -1954.0779 12629.436 - 830 1810.9511 -2074.7734 0 -1955.3907 13791.194 - 840 1751.9411 -2072.1105 0 -1956.6178 14705.479 - 850 1904.2872 -2083.4009 0 -1957.8652 14745.454 - 860 1916.5803 -2085.6068 0 -1959.2607 14829.039 - 870 1838.661 -2081.9371 0 -1960.7276 14932.396 - 880 1847.5879 -2084.017 0 -1962.219 14581.23 - 890 1850.4293 -2085.7191 0 -1963.7338 13109.312 - 900 1822.6233 -2085.4213 0 -1965.2691 13769.397 - 910 1786.0307 -2084.4806 0 -1966.7407 13450.462 - 920 1823.0469 -2088.3777 0 -1968.1976 12242.2 - 930 1731.0515 -2083.7104 0 -1969.5949 11686.755 - 940 1635.923 -2078.6209 0 -1970.7765 11861.596 - 950 1731.8445 -2085.9611 0 -1971.7933 11269.332 - 960 1735.3582 -2087.1207 0 -1972.7212 11587.883 - 970 1672.4435 -2083.7706 0 -1973.5187 12217.898 - 980 1703.4917 -2086.4744 0 -1974.1757 12431.952 - 990 1733.7211 -2089.007 0 -1974.7155 12829.553 - 1000 1764.9513 -2091.5262 0 -1975.1759 13614.2 -Loop time of 3.87373 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 3.78581 (97.7302) -Neigh time (%) = 0.043046 (1.11123) -Comm time (%) = 0.0138795 (0.358299) -Outpt time (%) = 0.00143099 (0.0369408) -Other time (%) = 0.0295713 (0.76338) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13440 ave 13440 max 13440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13440 -Ave neighs/atom = 26.3014 -Neighbor list builds = 44 -Dangerous builds = 0 - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute 1 all event/displace 0.5 - -prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform -WARNING: Resetting reneighboring criteria during PRD -Memory usage per processor = 3.73877 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748 - 1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723 -Loop time of 0.0829201 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1757.2735 -2089.1317 -2089.1317 13651.785 -13651.785 - 1020 1753.3209 -2086.4297 -2086.4297 14480.022 -14480.022 - 1030 1823.2413 -2088.3273 -2088.3273 14763.358 -14763.358 - 1040 1747.4815 -2085.2135 -2085.2135 14107.148 -14107.148 - 1050 1865.3945 -2089.8927 -2089.8927 13443.954 -13443.954 - 1060 1749.5134 -2086.9237 -2086.9237 12463.908 -12463.908 - 1070 1818.3433 -2088.489 -2088.489 11702.598 -11702.598 - 1080 1774.4835 -2087.1583 -2087.1583 11968.636 -11968.636 - 1090 1791.8684 -2086.9717 -2086.9717 12476.027 -12476.027 - 1100 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411 -Loop time of 0.402554 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1000 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411 - 1010 1781.5983 -2086.4116 -2086.4116 12411.379 -12411.379 - 1020 1766.8628 -2085.7302 -2085.7302 12437.454 -12437.454 - 1030 1724.3526 -2083.1516 -2083.1516 12967.409 -12967.409 - 1040 1813.5458 -2089.2031 -2089.2031 12731.996 -12731.996 - 1050 1823.2025 -2090.0138 -2090.0138 13073.37 -13073.37 - 1060 1744.3078 -2084.9931 -2084.9931 13907.188 -13907.188 - 1070 1762.0451 -2086.2933 -2086.2933 13637.485 -13637.485 - 1080 1812.7166 -2089.7323 -2089.7323 12912.923 -12912.923 - 1090 1759.0885 -2086.2747 -2086.2747 12825.799 -12825.799 - 1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448 -Loop time of 0.402513 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448 - 1117 1747.6057 -2213.2559 -2213.2559 8609.8758 -8609.8758 -Loop time of 0.0778799 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448 - 1110 1758.5768 -2086.2635 -2086.2635 11888.153 -11888.153 - 1120 1734.4951 -2084.5929 -2084.5929 11320.95 -11320.95 - 1130 1711.6046 -2082.9218 -2082.9218 10834.46 -10834.46 - 1140 1700.5918 -2081.9216 -2081.9216 10862.964 -10862.964 - 1150 1728.5246 -2083.3718 -2083.3718 11768.766 -11768.766 - 1160 1748.6602 -2084.2015 -2084.2015 12214.411 -12214.411 - 1170 1780.4912 -2085.7329 -2085.7329 13228.339 -13228.339 - 1180 1828.0881 -2088.2684 -2088.2684 14154.284 -14154.284 - 1190 1828.6577 -2087.7149 -2087.7149 14621.558 -14621.558 - 1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493 -Loop time of 0.402273 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493 - 1217 1889.7698 -2213.2775 -2213.2775 9590.9432 -9590.9432 -Loop time of 0.0774601 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493 - 1210 1817.0061 -2091.8637 -2091.8637 14115.007 -14115.007 - 1220 1769.2701 -2089.3809 -2089.3809 13154.1 -13154.1 - 1230 1791.8173 -2088.3806 -2088.3806 12662.593 -12662.593 - 1240 1775.1839 -2086.2759 -2086.2759 12186.686 -12186.686 - 1250 1876.826 -2090.8664 -2090.8664 12548.202 -12548.202 - 1260 1731.6933 -2085.9256 -2085.9256 12359.402 -12359.402 - 1270 1774.9438 -2083.8086 -2083.8086 12563.909 -12563.909 - 1280 1848.0675 -2086.5149 -2086.5149 12558.975 -12558.975 - 1290 1818.1154 -2087.2768 -2087.2768 11723.226 -11723.226 - 1300 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663 -Loop time of 0.403034 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1200 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663 - 1210 1752.9691 -2083.2609 -2083.2609 11834.866 -11834.866 - 1220 1823.3212 -2087.3629 -2087.3629 12499.403 -12499.403 - 1230 1774.9776 -2083.6328 -2083.6328 12533.22 -12533.22 - 1240 1725.7016 -2079.8262 -2079.8262 12633.851 -12633.851 - 1250 1802.8471 -2084.2886 -2084.2886 11908.609 -11908.609 - 1260 1765.2569 -2081.1366 -2081.1366 11995.465 -11995.465 - 1270 1772.7085 -2080.9417 -2080.9417 13011.132 -13011.132 - 1280 1879.131 -2087.2376 -2087.2376 13701.265 -13701.265 - 1290 1829.1775 -2083.2706 -2083.2706 13627.162 -13627.162 - 1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852 -Loop time of 0.404705 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852 - 1319 1827.4168 -2213.3119 -2213.3119 9167.0378 -9167.0378 -Loop time of 0.0734391 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1300 1827.4168 -2087.163 -2087.163 13112.67 -13112.67 - 1310 1796.3845 -2084.5418 -2084.5418 12877.075 -12877.075 - 1320 1804.7815 -2084.5307 -2084.5307 12329.177 -12329.177 - 1330 1760.2395 -2081.0245 -2081.0245 11376.822 -11376.822 - 1340 1707.4542 -2076.9345 -2076.9345 9898.7628 -9898.7628 - 1350 1788.1812 -2081.5651 -2081.5651 9675.5562 -9675.5562 - 1360 1761.7393 -2079.0647 -2079.0647 9312.9566 -9312.9566 - 1370 1669.2576 -2072.1836 -2072.1836 11208.069 -11208.069 - 1380 1803.1435 -2080.1133 -2080.1133 12095.508 -12095.508 - 1390 1915.98 -2086.5826 -2086.5826 13264.932 -13264.932 - 1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499 -Loop time of 0.4068 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499 - 1418 1823.7614 -2213.3012 -2213.3012 9138.9829 -9138.9829 -Loop time of 0.0820811 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499 - 1410 1836.7633 -2083.9051 -2083.9051 14250.169 -14250.169 - 1420 1785.8049 -2082.2333 -2082.2333 14417.759 -14417.759 - 1430 1877.1603 -2086.5842 -2086.5842 14013.962 -14013.962 - 1440 1793.9809 -2085.4935 -2085.4935 12849.985 -12849.985 - 1450 1794.6106 -2084.4385 -2084.4385 13285.03 -13285.03 - 1460 1808.7748 -2084.319 -2084.319 13418.461 -13418.461 - 1470 1862.4196 -2087.7471 -2087.7471 13825.267 -13825.267 - 1480 1724.2503 -2082.0886 -2082.0886 13650.767 -13650.767 - 1490 1818.9616 -2082.618 -2082.618 14249.096 -14249.096 - 1500 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256 -Loop time of 0.405397 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1400 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256 - 1410 1853.9818 -2084.822 -2084.822 13372.402 -13372.402 - 1420 1743.8168 -2076.9932 -2076.9932 13208 -13208 - 1430 1770.557 -2078.1674 -2078.1674 12799.186 -12799.186 - 1440 1857.6278 -2083.2642 -2083.2642 12283.874 -12283.874 - 1450 1823.6185 -2080.4181 -2080.4181 12111.743 -12111.743 - 1460 1769.7941 -2076.305 -2076.305 12296.853 -12296.853 - 1470 1869.2545 -2082.3071 -2082.3071 12401.939 -12401.939 - 1480 1771.1947 -2075.2969 -2075.2969 12829.718 -12829.718 - 1490 1817.4941 -2077.8337 -2077.8337 13290.882 -13290.882 - 1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905 -Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905 - 1520 1943.883 -2213.3255 -2213.3255 9966.5151 -9966.5151 -Loop time of 0.0861681 on 1 procs for 20 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905 - 1510 1902.6049 -2082.5706 -2082.5706 13914.49 -13914.49 - 1520 1810.6671 -2076.2814 -2076.2814 13894.184 -13894.184 - 1530 1921.2021 -2083.42 -2083.42 13415.642 -13415.642 - 1540 1848.6946 -2078.6011 -2078.6011 12924.458 -12924.458 - 1550 1722.4625 -2070.2819 -2070.2819 13294.077 -13294.077 - 1560 1873.7756 -2080.2487 -2080.2487 12297.132 -12297.132 - 1570 1856.4219 -2079.1242 -2079.1242 12113.992 -12113.992 - 1580 1834.7147 -2077.8144 -2077.8144 12689.368 -12689.368 - 1590 1804.9482 -2075.9995 -2075.9995 13294.751 -13294.751 - 1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6 -Loop time of 0.405926 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6 - 1619 1856.5909 -2213.2905 -2213.2905 9362.9644 -9362.9644 -Loop time of 0.092042 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6 - 1610 1872.5062 -2080.8936 -2080.8936 12857.235 -12857.235 - 1620 1894.1291 -2082.6822 -2082.6822 14225.45 -14225.45 - 1630 1905.1025 -2083.9149 -2083.9149 15128.568 -15128.568 - 1640 1843.7493 -2080.4943 -2080.4943 14687.965 -14687.965 - 1650 1847.0973 -2081.4043 -2081.4043 14022.852 -14022.852 - 1660 1911.7961 -2086.4601 -2086.4601 13335.97 -13335.97 - 1670 1816.5545 -2081.0829 -2081.0829 13288.229 -13288.229 - 1680 1691.8634 -2073.6944 -2073.6944 13739.446 -13739.446 - 1690 1820.9023 -2082.9567 -2082.9567 13286.961 -13286.961 - 1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506 -Loop time of 0.407682 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506 - 1718 1830.8516 -2213.2889 -2213.2889 9188.2547 -9188.2547 -Loop time of 0.080869 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1700 1830.8516 -2087.6647 -2087.6647 12647.034 -12647.034 - 1710 1781.7291 -2085.2355 -2085.2355 13342.158 -13342.158 - 1720 1753.6485 -2084.15 -2084.15 12521.031 -12521.031 - 1730 1789.4412 -2087.2263 -2087.2263 12016.078 -12016.078 - 1740 1777.2163 -2087.1133 -2087.1133 11759.495 -11759.495 - 1750 1728.4234 -2084.5329 -2084.5329 12153.344 -12153.344 - 1760 1759.0263 -2087.1012 -2087.1012 12283.283 -12283.283 - 1770 1794.1876 -2089.9477 -2089.9477 12397.928 -12397.928 - 1780 1684.6744 -2083.1766 -2083.1766 13026.967 -13026.967 - 1790 1787.6124 -2090.3399 -2090.3399 12227.435 -12227.435 - 1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971 -Loop time of 0.403539 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971 - 1818 1785.4311 -2213.2979 -2213.2979 8874.1326 -8874.1326 -Loop time of 0.0777798 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1800 1785.4311 -2086.3241 -2086.3241 14237.597 -14237.597 - 1810 1918.507 -2095.523 -2095.523 13666.937 -13666.937 - 1820 1724.6412 -2083.2182 -2083.2182 14011.6 -14011.6 - 1830 1798.6383 -2088.5457 -2088.5457 13059.581 -13059.581 - 1840 1818.6155 -2090.3328 -2090.3328 11731.7 -11731.7 - 1850 1527.4515 -2071.4928 -2071.4928 11697.062 -11697.062 - 1860 1647.2859 -2079.5226 -2079.5226 11334.81 -11334.81 - 1870 1823.0832 -2091.0629 -2091.0629 11366.978 -11366.978 - 1880 1667.7445 -2080.7094 -2080.7094 13478.364 -13478.364 - 1890 1736.1891 -2085.0097 -2085.0097 14321.25 -14321.25 - 1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239 -Loop time of 0.404675 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239 - 1915 2002.185 -2213.2292 -2213.2292 10360.023 -10360.023 -Loop time of 0.0607271 on 1 procs for 15 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239 - 1910 1788.8275 -2084.0536 -2084.0536 12265.481 -12265.481 - 1920 1787.8258 -2083.0286 -2083.0286 12116.717 -12116.717 - 1930 1737.9359 -2078.6988 -2078.6988 11353.359 -11353.359 - 1940 1784.2854 -2077.3907 -2077.3907 11984.047 -11984.047 - 1950 1762.2976 -2074.6032 -2074.6032 11533.666 -11533.666 - 1960 1843.1628 -2077.1232 -2077.1232 11898.025 -11898.025 - 1970 1876.6206 -2081.8932 -2081.8932 11427.224 -11427.224 - 1980 1733.4297 -2077.2501 -2077.2501 11450.967 -11450.967 - 1990 1833.6341 -2079.1971 -2079.1971 11725.605 -11725.605 - 2000 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172 -Loop time of 0.408754 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 1900 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172 - 1910 1806.446 -2078.9958 -2078.9958 10817.607 -10817.607 - 1920 1903.1662 -2084.9998 -2084.9998 11187.52 -11187.52 - 1930 1815.466 -2078.929 -2078.929 12306.709 -12306.709 - 1940 1846.9897 -2080.7847 -2080.7847 12435.927 -12435.927 - 1950 1849.6235 -2080.7759 -2080.7759 13228.482 -13228.482 - 1960 1835.9275 -2079.747 -2079.747 14091.162 -14091.162 - 1970 1928.3128 -2085.7926 -2085.7926 13599.09 -13599.09 - 1980 1894.2673 -2083.6543 -2083.6543 12405.33 -12405.33 - 1990 1742.6618 -2073.8472 -2073.8472 12518.714 -12518.714 - 2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185 -Loop time of 0.409867 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185 - 2018 1849.9788 -2213.3121 -2213.3121 9316.5096 -9316.5096 -Loop time of 0.081013 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185 - 2010 1879.9916 -2083.3422 -2083.3422 12343.403 -12343.403 - 2020 1763.0383 -2075.9488 -2075.9488 12909.373 -12909.373 - 2030 1812.0591 -2079.4896 -2079.4896 12980.784 -12980.784 - 2040 1915.5724 -2086.684 -2086.684 12792.194 -12792.194 - 2050 1813.8598 -2080.4575 -2080.4575 13629.345 -13629.345 - 2060 1786.939 -2079.1974 -2079.1974 13775.147 -13775.147 - 2070 1840.8911 -2083.2839 -2083.2839 13067.981 -13067.981 - 2080 1820.7692 -2082.5412 -2082.5412 11627.112 -11627.112 - 2090 1768.3414 -2079.6773 -2079.6773 11394.217 -11394.217 - 2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174 -Loop time of 0.410635 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174 - 2118 1809.2469 -2213.267 -2213.267 9042.6736 -9042.6736 -Loop time of 0.0747659 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174 - 2110 1778.8009 -2081.5436 -2081.5436 12115.814 -12115.814 - 2120 1753.2121 -2080.4046 -2080.4046 11687.8 -11687.8 - 2130 1816.5924 -2085.1105 -2085.1105 12184.268 -12184.268 - 2140 1803.7233 -2084.8061 -2084.8061 12645.687 -12645.687 - 2150 1739.7511 -2081.1103 -2081.1103 12897.726 -12897.726 - 2160 1799.2515 -2085.5158 -2085.5158 12342.394 -12342.394 - 2170 1809.5854 -2086.6867 -2086.6867 12079.69 -12079.69 - 2180 1732.9309 -2082.1018 -2082.1018 12739.154 -12739.154 - 2190 1784.3142 -2085.9061 -2085.9061 12725.543 -12725.543 - 2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566 -Loop time of 0.406492 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566 - 2216 1851.3105 -2213.2546 -2213.2546 9356.824 -9356.824 -Loop time of 0.065825 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566 - 2210 1728.4848 -2086.4483 -2086.4483 12763.127 -12763.127 - 2220 1869.2268 -2091.4617 -2091.4617 12345.509 -12345.509 - 2230 1748.5328 -2088.5167 -2088.5167 12331.154 -12331.154 - 2240 1828.4798 -2090.877 -2090.877 11944.504 -11944.504 - 2250 1671.249 -2082.8299 -2082.8299 11981.936 -11981.936 - 2260 1803.8541 -2083.5098 -2083.5098 11825.621 -11825.621 - 2270 1783.8565 -2082.87 -2082.87 12321.579 -12321.579 - 2280 1802.6142 -2083.478 -2083.478 12892.956 -12892.956 - 2290 1873.6274 -2088.8319 -2088.8319 12640.162 -12640.162 - 2300 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08 -Loop time of 0.406777 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2200 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08 - 2210 1737.1223 -2085.6717 -2085.6717 12674.818 -12674.818 - 2220 1780.721 -2088.9818 -2088.9818 12059.005 -12059.005 - 2230 1683.4804 -2082.9481 -2082.9481 11521.791 -11521.791 - 2240 1683.4871 -2083.2141 -2083.2141 11645.317 -11645.317 - 2250 1766.0609 -2088.8134 -2088.8134 11873.583 -11873.583 - 2260 1760.5802 -2088.5494 -2088.5494 12045.37 -12045.37 - 2270 1750.6376 -2087.9506 -2087.9506 12278.48 -12278.48 - 2280 1764.7771 -2088.883 -2088.883 12338.109 -12338.109 - 2290 1775.2688 -2089.5286 -2089.5286 12711.119 -12711.119 - 2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524 -Loop time of 0.408874 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524 - 2318 1744.4431 -2213.2926 -2213.2926 8591.6382 -8591.6382 -Loop time of 0.082566 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2300 1744.4431 -2088.3257 -2088.3257 12585.86 -12585.86 - 2310 1671.1466 -2083.2878 -2083.2878 13129.826 -13129.826 - 2320 1823.166 -2092.9509 -2092.9509 12802.838 -12802.838 - 2330 1864.4223 -2095.2301 -2095.2301 13029.361 -13029.361 - 2340 1735.1868 -2086.2632 -2086.2632 12646.158 -12646.158 - 2350 1761.5574 -2087.4854 -2087.4854 11133.801 -11133.801 - 2360 1635.2722 -2078.4643 -2078.4643 11199.557 -11199.557 - 2370 1602.7307 -2075.3996 -2075.3996 11325.477 -11325.477 - 2380 1792.2259 -2086.6129 -2086.6129 11066.178 -11066.178 - 2390 1779.6059 -2084.255 -2084.255 12155.297 -12155.297 - 2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07 -Loop time of 0.405474 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07 - 2416 1807.024 -2213.2643 -2213.2643 9025.9846 -9025.9846 -Loop time of 0.0604129 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07 - 2410 1789.2623 -2081.0159 -2081.0159 13216.137 -13216.137 - 2420 1868.1832 -2084.1484 -2084.1484 13674.14 -13674.14 - 2430 1815.8238 -2084.0504 -2084.0504 13193.686 -13193.686 - 2440 1761.6489 -2080.5612 -2080.5612 12620.462 -12620.462 - 2450 1942.764 -2089.1534 -2089.1534 12560.444 -12560.444 - 2460 1761.4968 -2085.9894 -2085.9894 12044.253 -12044.253 - 2470 1832.5793 -2087.6087 -2087.6087 13042.599 -13042.599 - 2480 1719.2467 -2081.8214 -2081.8214 12359.123 -12359.123 - 2490 1854.8455 -2084.9927 -2084.9927 13001.039 -13001.039 - 2500 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565 -Loop time of 0.39944 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2400 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565 - 2410 1847.5489 -2087.3573 -2087.3573 13279.43 -13279.43 - 2420 1857.0687 -2087.6534 -2087.6534 13007.397 -13007.397 - 2430 1829.3543 -2085.5876 -2085.5876 13129.892 -13129.892 - 2440 1857.1726 -2087.2604 -2087.2604 13005.421 -13005.421 - 2450 1732.2638 -2078.9022 -2078.9022 12655.025 -12655.025 - 2460 1672.8241 -2074.8001 -2074.8001 12792.342 -12792.342 - 2470 1813.545 -2083.7757 -2083.7757 12397.761 -12397.761 - 2480 1843.7288 -2085.4348 -2085.4348 12918.842 -12918.842 - 2490 1753.2569 -2079.1765 -2079.1765 13719.969 -13719.969 - 2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817 -Loop time of 0.403145 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817 - 2517 1814.6389 -2213.2724 -2213.2724 9077.1094 -9077.1094 -Loop time of 0.0749681 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2500 1814.6389 -2085.5282 -2085.5282 13473.748 -13473.748 - 2510 1830.6878 -2086.254 -2086.254 13514.766 -13514.766 - 2520 1820.4168 -2085.2604 -2085.2604 13774.977 -13774.977 - 2530 1819.7357 -2084.9269 -2084.9269 13791.306 -13791.306 - 2540 1822.2331 -2084.8254 -2084.8254 13511.1 -13511.1 - 2550 1737.9592 -2078.9962 -2078.9962 13035.17 -13035.17 - 2560 1747.9559 -2079.3214 -2079.3214 12366.667 -12366.667 - 2570 1814.8736 -2083.3028 -2083.3028 12567.454 -12567.454 - 2580 1812.6737 -2082.6848 -2082.6848 13509.323 -13509.323 - 2590 1824.1355 -2082.9605 -2082.9605 13579.715 -13579.715 - 2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499 -Loop time of 0.409016 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499 - 2617 1808.8179 -2213.2777 -2213.2777 9035.0068 -9035.0068 -Loop time of 0.0756919 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499 - 2610 1778.9399 -2080.2036 -2080.2036 13525.725 -13525.725 - 2620 1769.8298 -2077.5881 -2077.5881 12710.991 -12710.991 - 2630 1909.9948 -2084.1402 -2084.1402 13185.774 -13185.774 - 2640 1812.6099 -2084.2544 -2084.2544 12323.026 -12323.026 - 2650 1847.6152 -2086.6168 -2086.6168 12401.635 -12401.635 - 2660 1774.4533 -2084.097 -2084.097 12007.426 -12007.426 - 2670 1880.7444 -2088.4628 -2088.4628 12742.628 -12742.628 - 2680 1789.6064 -2086.7865 -2086.7865 12405.705 -12405.705 - 2690 1805.4657 -2086.0746 -2086.0746 13046.691 -13046.691 - 2700 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296 -Loop time of 0.404266 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2600 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296 - 2610 1769.8826 -2081.7109 -2081.7109 13346.338 -13346.338 - 2620 1917.8144 -2090.1178 -2090.1178 13745.69 -13745.69 - 2630 1800.6371 -2081.1476 -2081.1476 15416.227 -15416.227 - 2640 1826.9321 -2081.8258 -2081.8258 14684.23 -14684.23 - 2650 1835.7532 -2081.4253 -2081.4253 13979.269 -13979.269 - 2660 1816.4976 -2079.3394 -2079.3394 14076.099 -14076.099 - 2670 1854.8835 -2081.1776 -2081.1776 15215.906 -15215.906 - 2680 1930.4826 -2085.6342 -2085.6342 15410.549 -15410.549 - 2690 1807.3276 -2077.1822 -2077.1822 15495.416 -15495.416 - 2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899 -Loop time of 0.406336 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899 - 2717 1765.2476 -2213.3086 -2213.3086 8736.1326 -8736.1326 -Loop time of 0.0730708 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899 - 2710 1932.7218 -2084.997 -2084.997 13902.489 -13902.489 - 2720 1822.4199 -2077.6323 -2077.6323 14483.587 -14483.587 - 2730 1800.5942 -2076.1722 -2076.1722 14278.621 -14278.621 - 2740 1918.5585 -2083.9722 -2083.9722 13671.108 -13671.108 - 2750 1810.9326 -2076.9785 -2076.9785 14527.675 -14527.675 - 2760 1827.8625 -2078.2331 -2078.2331 14562.523 -14562.523 - 2770 1936.0711 -2085.565 -2085.565 14897.342 -14897.342 - 2780 1875.7442 -2081.9066 -2081.9066 15317.97 -15317.97 - 2790 1807.583 -2077.789 -2077.789 15199.853 -15199.853 - 2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669 -Loop time of 0.404737 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669 - 2816 1918.0402 -2213.2806 -2213.2806 9786.7754 -9786.7754 -Loop time of 0.0667641 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669 - 2810 1884.6142 -2083.8092 -2083.8092 13921.428 -13921.428 - 2820 1715.3054 -2073.1756 -2073.1756 14773.37 -14773.37 - 2830 1798.7229 -2079.1189 -2079.1189 14194.791 -14194.791 - 2840 1861.2736 -2083.6681 -2083.6681 13581.117 -13581.117 - 2850 1788.1708 -2079.2967 -2079.2967 14366.864 -14366.864 - 2860 1802.9411 -2080.6891 -2080.6891 15197.867 -15197.867 - 2870 1897.2584 -2087.3478 -2087.3478 14694.389 -14694.389 - 2880 1837.217 -2083.9084 -2083.9084 15138.466 -15138.466 - 2890 1746.8234 -2078.4519 -2078.4519 16095.128 -16095.128 - 2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757 -Loop time of 0.408428 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757 - 2918 1840.4892 -2213.2962 -2213.2962 9251.7041 -9251.7041 -Loop time of 0.074095 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757 - 2910 1845.6426 -2085.9186 -2085.9186 14719.474 -14719.474 - 2920 1788.0277 -2082.6226 -2082.6226 15135.698 -15135.698 - 2930 1813.3681 -2084.7672 -2084.7672 15223.094 -15223.094 - 2940 1854.5573 -2087.976 -2087.976 14902.44 -14902.44 - 2950 1793.0896 -2084.4254 -2084.4254 15276.721 -15276.721 - 2960 1801.5081 -2085.4707 -2085.4707 14369.243 -14369.243 - 2970 1737.2525 -2081.6733 -2081.6733 13137.903 -13137.903 - 2980 1667.5915 -2077.4002 -2077.4002 13540.818 -13540.818 - 2990 1731.5672 -2081.7775 -2081.7775 14579.571 -14579.571 - 3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75 -Loop time of 0.40837 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75 - 3017 1848.771 -2213.2902 -2213.2902 9311.2757 -9311.2757 -Loop time of 0.074677 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.66248 Mbytes -Step Temp PotEng pe Press press - 3000 1848.771 -2080.3808 -2080.3808 14030.45 -14030.45 -Loop time of 13.0574 on 1 procs for 17 steps with 511 atoms - -PRD stats: - Dephase time (%) = 2.83022 (21.6753) - Dynamics time (%) = 8.12443 (62.221) - Quench time (%) = 1.5123 (11.5819) - Other time (%) = 0.297621 (2.27933) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13428 ave 13428 max 13428 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13428 -Ave neighs/atom = 26.2779 -Neighbor list builds = 95 -Dangerous builds = 0 diff --git a/examples/prd/log.prd.1.28Mar11.linux.4 b/examples/prd/log.prd.1.28Mar11.linux.4 deleted file mode 100644 index 0bddf8a57b..0000000000 --- a/examples/prd/log.prd.1.28Mar11.linux.4 +++ /dev/null @@ -1,732 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 1 -# Parallel replica dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperature - -variable t equal 1800.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create $t 5287287 mom yes rot yes dist gaussian -velocity all create 1800 5287287 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1802.5039 -2211.666 0 -2092.8401 12351.692 - 10 996.01982 -2158.3093 0 -2092.649 14285.475 - 20 590.09928 -2131.1531 0 -2092.2521 12113.964 - 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 - 40 724.76581 -2137.281 0 -2089.5025 5999.4372 - 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 - 60 960.70653 -2150.7394 0 -2087.407 5687.324 - 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 - 80 796.82286 -2137.1227 0 -2084.5941 11307.153 - 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 - 100 1083.0647 -2152.0805 0 -2080.682 12015.018 - 110 846.80459 -2134.8152 0 -2078.9916 11904.208 - 120 1130.5577 -2151.6282 0 -2077.0988 9631.0553 - 130 1011.5223 -2141.5579 0 -2074.8757 9674.727 - 140 828.13015 -2127.6781 0 -2073.0856 10663.754 - 150 1213.6842 -2151.0205 0 -2071.0112 9358.162 - 160 1118.1701 -2142.223 0 -2068.5102 9705.042 - 170 815.94964 -2120.3781 0 -2066.5885 11111.781 - 180 1149.9499 -2140.3762 0 -2064.5684 10362.874 - 190 1265.3227 -2145.3133 0 -2061.8998 10208.885 - 200 967.96035 -2123.4032 0 -2059.5927 11429.676 - 210 1154.8198 -2133.5775 0 -2057.4487 10697.231 - 220 1309.6664 -2141.0968 0 -2054.7601 10123.484 - 230 1123.114 -2126.2814 0 -2052.2427 11010.813 - 240 1262.1761 -2133.0492 0 -2049.8432 10358.728 - 250 1387.1979 -2138.5224 0 -2047.0746 9224.1203 - 260 1099.3995 -2117.0127 0 -2044.5373 9902.009 - 270 1119.6867 -2116.1281 0 -2042.3154 9925.7178 - 280 1412.0178 -2132.6875 0 -2039.6036 8270.5884 - 290 1321.0773 -2123.8202 0 -2036.7313 8809.0223 - 300 1216.0708 -2114.3828 0 -2034.2162 9035.0512 - 310 1359.9122 -2121.2409 0 -2031.5918 7895.5635 - 320 1322.8642 -2116.0313 0 -2028.8245 8661.9299 - 330 1272.4262 -2110.1033 0 -2026.2215 10341.489 - 340 1451.8803 -2119.1983 0 -2023.4865 10343.627 - 350 1488.8525 -2118.6967 0 -2020.5476 10786.017 - 360 1330.5957 -2105.5746 0 -2017.8582 11501.105 - 370 1452.1996 -2110.9637 0 -2015.2308 11534.951 - 380 1598.8893 -2117.7127 0 -2012.3096 12209.282 - 390 1593.9074 -2114.5133 0 -2009.4386 13050.071 - 400 1580.9099 -2110.9274 0 -2006.7096 12007.149 - 410 1499.3026 -2102.9454 0 -2004.1074 10088.553 - 420 1368.9435 -2091.8877 0 -2001.6433 8465.3083 - 430 1297.2041 -2084.7532 0 -1999.2381 7269.5758 - 440 1450.1063 -2092.2353 0 -1996.6405 7033.8027 - 450 1534.8081 -2094.9394 0 -1993.7608 9081.5997 - 460 1556.639 -2093.5424 0 -1990.9246 12400.015 - 470 1803.1464 -2106.8774 0 -1988.0092 14192.515 - 480 1865.4976 -2108.05 0 -1985.0714 16740.251 - 490 1809.642 -2101.8102 0 -1982.5137 17670.617 - 500 1875.0318 -2103.7815 0 -1980.1744 15726.048 - 510 1835.5401 -2099.0223 0 -1978.0186 13590.87 - 520 1592.2743 -2081.0889 0 -1976.1219 12889.185 - 530 1621.098 -2081.1646 0 -1974.2975 12097.358 - 540 1787.4042 -2090.0335 0 -1972.203 11006.55 - 550 1629.769 -2077.5584 0 -1970.1196 11828.612 - 560 1633.9967 -2075.8478 0 -1968.1303 13013.747 - 570 1867.8884 -2089.0683 0 -1965.9321 12589.17 - 580 1897.3799 -2088.7925 0 -1963.7122 12142.767 - 590 1675.1213 -2072.2289 0 -1961.8004 12668.905 - 600 1852.5707 -2082.1073 0 -1959.9809 11872.082 - 610 1895.1634 -2083.0113 0 -1958.0771 12732.408 - 620 1759.7637 -2072.4168 0 -1956.4085 14720.014 - 630 1867.9005 -2077.9673 0 -1954.8303 15446.507 - 640 1882.4501 -2077.3643 0 -1953.2682 16189.673 - 650 1830.0215 -2072.5142 0 -1951.8743 15952.621 - 660 1989.6605 -2081.7336 0 -1950.5699 14441.731 - 670 2019.3348 -2082.5674 0 -1949.4475 13093.568 - 680 1806.7881 -2067.7448 0 -1948.6365 13695.415 - 690 1860.9944 -2070.6335 0 -1947.9518 13711.769 - 700 2035.4273 -2081.5085 0 -1947.3277 13969.607 - 710 1924.1115 -2073.7877 0 -1946.9451 14669.272 - 720 1925.0897 -2073.7075 0 -1946.8005 14665.913 - 730 1979.7127 -2077.3504 0 -1946.8425 14625.754 - 740 1932.6041 -2074.5197 0 -1947.1173 15051.1 - 750 1873.6645 -2071.0745 0 -1947.5575 14804.579 - 760 1916.3833 -2074.4703 0 -1948.1372 13868.322 - 770 1893.2199 -2073.6709 0 -1948.8647 14320.209 - 780 1868.0258 -2072.8444 0 -1949.6991 13913.255 - 790 1903.3142 -2076.1305 0 -1950.6589 13542.781 - 800 1852.3079 -2073.8193 0 -1951.7102 13663.021 - 810 1874.015 -2076.3795 0 -1952.8394 12583.329 - 820 1897.7242 -2079.181 0 -1954.0779 12629.436 - 830 1810.9511 -2074.7734 0 -1955.3907 13791.194 - 840 1751.9411 -2072.1105 0 -1956.6178 14705.479 - 850 1904.2872 -2083.4009 0 -1957.8652 14745.454 - 860 1916.5803 -2085.6068 0 -1959.2607 14829.039 - 870 1838.661 -2081.9371 0 -1960.7276 14932.396 - 880 1847.5879 -2084.017 0 -1962.219 14581.23 - 890 1850.4293 -2085.7191 0 -1963.7338 13109.312 - 900 1822.6233 -2085.4213 0 -1965.2691 13769.397 - 910 1786.0307 -2084.4806 0 -1966.7407 13450.462 - 920 1823.0469 -2088.3777 0 -1968.1976 12242.2 - 930 1731.0515 -2083.7104 0 -1969.5949 11686.755 - 940 1635.923 -2078.6209 0 -1970.7765 11861.596 - 950 1731.8445 -2085.9611 0 -1971.7933 11269.332 - 960 1735.3582 -2087.1207 0 -1972.7212 11587.883 - 970 1672.4435 -2083.7706 0 -1973.5187 12217.898 - 980 1703.4917 -2086.4744 0 -1974.1757 12431.952 - 990 1733.7211 -2089.007 0 -1974.7155 12829.553 - 1000 1764.9513 -2091.5262 0 -1975.1759 13614.2 -Loop time of 3.87675 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 3.78905 (97.7376) -Neigh time (%) = 0.0428236 (1.10462) -Comm time (%) = 0.0136051 (0.350941) -Outpt time (%) = 0.00150704 (0.0388739) -Other time (%) = 0.0297732 (0.767994) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13440 ave 13440 max 13440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13440 -Ave neighs/atom = 26.3014 -Neighbor list builds = 44 -Dangerous builds = 0 - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute 1 all event/displace 0.5 - -prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform -WARNING: Resetting reneighboring criteria during PRD -Memory usage per processor = 3.73877 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748 - 1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723 -Loop time of 0.0829408 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1768.0231 -2089.8576 -2089.8576 14069.687 -14069.687 - 1020 1840.9705 -2093.0158 -2093.0158 13640.395 -13640.395 - 1030 1755.752 -2090.5439 -2090.5439 13280.689 -13280.689 - 1040 1826.8029 -2092.7589 -2092.7589 13181.779 -13181.779 - 1050 1776.3468 -2091.6533 -2091.6533 13954.866 -13954.866 - 1060 1773.3034 -2090.3356 -2090.3356 13916.088 -13916.088 - 1070 1795.8634 -2090.4918 -2090.4918 13926.917 -13926.917 - 1080 1795.808 -2090.644 -2090.644 14030.734 -14030.734 - 1090 1805.9489 -2091.4575 -2091.4575 14139.145 -14139.145 - 1100 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217 -Loop time of 0.399661 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1000 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217 - 1010 1712.3527 -2086.4783 -2086.4783 13676.101 -13676.101 - 1020 1773.2651 -2090.7926 -2090.7926 11769.858 -11769.858 - 1030 1745.811 -2089.2242 -2089.2242 11082.566 -11082.566 - 1040 1685.4357 -2085.405 -2085.405 11445.939 -11445.939 - 1050 1707.5011 -2086.8974 -2086.8974 11100.371 -11100.371 - 1060 1724.8482 -2087.9616 -2087.9616 11269.4 -11269.4 - 1070 1692.6868 -2085.6478 -2085.6478 12051.435 -12051.435 - 1080 1719.7035 -2087.1262 -2087.1262 11754.86 -11754.86 - 1090 1717.3779 -2086.5464 -2086.5464 10848.031 -10848.031 - 1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497 -Loop time of 0.406004 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497 - 1118 1695.2395 -2213.2819 -2213.2819 8253.375 -8253.375 -Loop time of 0.0788689 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1100 1695.2395 -2085.5621 -2085.5621 12052.794 -12052.794 - 1110 1759.7112 -2089.1757 -2089.1757 11420.522 -11420.522 - 1120 1719.3433 -2085.7874 -2085.7874 12104.819 -12104.819 - 1130 1656.7898 -2080.863 -2080.863 11757.729 -11757.729 - 1140 1747.6443 -2085.9116 -2085.9116 11751.355 -11751.355 - 1150 1726.5994 -2083.4603 -2083.4603 11696.227 -11696.227 - 1160 1722.7632 -2082.097 -2082.097 11467.602 -11467.602 - 1170 1859.5796 -2089.9139 -2089.9139 11963.175 -11963.175 - 1180 1821.2672 -2086.1996 -2086.1996 13940.393 -13940.393 - 1190 1724.5395 -2078.7249 -2078.7249 15197.593 -15197.593 - 1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071 -Loop time of 0.406977 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071 - 1216 1876.9955 -2213.3001 -2213.3001 9506.9447 -9506.9447 -Loop time of 0.0700822 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071 - 1210 1748.5027 -2086.5985 -2086.5985 13477.545 -13477.545 - 1220 1873.206 -2090.297 -2090.297 13690.876 -13690.876 - 1230 1799.2263 -2089.1831 -2089.1831 12948.344 -12948.344 - 1240 1755.6743 -2085.2322 -2085.2322 12896.7 -12896.7 - 1250 1799.916 -2084.1788 -2084.1788 12267.266 -12267.266 - 1260 1853.4935 -2086.658 -2086.658 13132.756 -13132.756 - 1270 1707.9154 -2079.6013 -2079.6013 12541.979 -12541.979 - 1280 1865.0991 -2082.8694 -2082.8694 12628.918 -12628.918 - 1290 1792.7221 -2081.4252 -2081.4252 11681.254 -11681.254 - 1300 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515 -Loop time of 0.402396 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1200 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515 - 1210 1880.2753 -2084.7794 -2084.7794 12098.962 -12098.962 - 1220 1818.22 -2079.765 -2079.765 11730.115 -11730.115 - 1230 1776.9489 -2076.1976 -2076.1976 12691.405 -12691.405 - 1240 1917.7053 -2084.6275 -2084.6275 12965.205 -12965.205 - 1250 1902.4756 -2082.8622 -2082.8622 12981.253 -12981.253 - 1260 1773.9381 -2073.7791 -2073.7791 13163.414 -13163.414 - 1270 1831.2137 -2076.9757 -2076.9757 12749.983 -12749.983 - 1280 1909.2985 -2081.5636 -2081.5636 12187.88 -12187.88 - 1290 1783.9267 -2072.8303 -2072.8303 12773.94 -12773.94 - 1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505 -Loop time of 0.407996 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505 - 1316 1796.286 -2213.2427 -2213.2427 8948.5426 -8948.5426 -Loop time of 0.0672061 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1300 1796.286 -2087.163 -2087.163 12898.861 -12898.861 - 1310 1822.9931 -2088.4635 -2088.4635 13268.024 -13268.024 - 1320 1786.9809 -2085.6534 -2085.6534 11674.271 -11674.271 - 1330 1790.1957 -2085.4338 -2085.4338 11382.56 -11382.56 - 1340 1726.7764 -2080.7832 -2080.7832 11763.011 -11763.011 - 1350 1765.8778 -2082.8376 -2082.8376 11233.94 -11233.94 - 1360 1774.2034 -2082.7941 -2082.7941 10282.68 -10282.68 - 1370 1666.6126 -2075.0672 -2075.0672 10548.535 -10548.535 - 1380 1680.5297 -2075.2375 -2075.2375 11659.582 -11659.582 - 1390 1793.4394 -2081.7681 -2081.7681 12448.884 -12448.884 - 1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381 -Loop time of 0.406403 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381 - 1420 1905.2561 -2213.3144 -2213.3144 9698.8994 -9698.8994 -Loop time of 0.095921 on 1 procs for 20 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381 - 1410 1774.4051 -2079.5711 -2079.5711 13488.205 -13488.205 - 1420 1829.4154 -2080.5978 -2080.5978 13751.25 -13751.25 - 1430 1851.2033 -2083.0872 -2083.0872 12498.845 -12498.845 - 1440 1755.8872 -2079.3406 -2079.3406 12452.402 -12452.402 - 1450 1804.3802 -2078.759 -2078.759 13993.109 -13993.109 - 1460 1884.3691 -2083.448 -2083.448 13170.851 -13170.851 - 1470 1839.897 -2085.2586 -2085.2586 13423.334 -13423.334 - 1480 1851.4486 -2087.8651 -2087.8651 13518.48 -13518.48 - 1490 1815.1706 -2088.1191 -2088.1191 13198.588 -13198.588 - 1500 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796 -Loop time of 0.405801 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1400 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796 - 1410 1844.0954 -2089.5757 -2089.5757 12213.93 -12213.93 - 1420 1722.6248 -2080.8706 -2080.8706 11975.191 -11975.191 - 1430 1711.5694 -2079.4182 -2079.4182 12007.431 -12007.431 - 1440 1807.4864 -2084.8985 -2084.8985 11651.207 -11651.207 - 1450 1841.0046 -2086.2416 -2086.2416 11994.885 -11994.885 - 1460 1703.9208 -2076.3752 -2076.3752 12914.67 -12914.67 - 1470 1751.6279 -2078.6616 -2078.6616 12681.322 -12681.322 - 1480 1923.0387 -2088.9994 -2088.9994 12267.054 -12267.054 - 1490 1910.9354 -2087.3393 -2087.3393 12875.768 -12875.768 - 1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56 -Loop time of 0.409854 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56 - 1520 1814.3345 -2213.2885 -2213.2885 9068.2013 -9068.2013 -Loop time of 0.0951979 on 1 procs for 20 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56 - 1510 1861.5673 -2082.7836 -2082.7836 13474.394 -13474.394 - 1520 1809.7911 -2078.8033 -2078.8033 12818.516 -12818.516 - 1530 1755.2845 -2074.6788 -2074.6788 12301.065 -12301.065 - 1540 1845.1966 -2080.0437 -2080.0437 12087.827 -12087.827 - 1550 1860.4567 -2080.5052 -2080.5052 11942.542 -11942.542 - 1560 1801.4846 -2076.1483 -2076.1483 12428.07 -12428.07 - 1570 1816.1026 -2076.6626 -2076.6626 13366.05 -13366.05 - 1580 1889.0795 -2081.0577 -2081.0577 13579.026 -13579.026 - 1590 1816.7327 -2075.9316 -2075.9316 12993.355 -12993.355 - 1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519 -Loop time of 0.41341 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519 - 1620 1881.7661 -2213.3208 -2213.3208 9538.9205 -9538.9205 -Loop time of 0.0903962 on 1 procs for 20 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519 - 1610 1835.3737 -2076.6779 -2076.6779 12898.536 -12898.536 - 1620 1828.8122 -2076.0976 -2076.0976 12367.521 -12367.521 - 1630 1909.4557 -2081.3267 -2081.3267 12174.734 -12174.734 - 1640 1860.7602 -2078.1358 -2078.1358 12273.383 -12273.383 - 1650 1846.435 -2077.312 -2077.312 12169.973 -12169.973 - 1660 1893.7748 -2080.6316 -2080.6316 13083.049 -13083.049 - 1670 1910.9077 -2082.0981 -2082.0981 13382.159 -13382.159 - 1680 1825.8649 -2076.9434 -2076.9434 14129.966 -14129.966 - 1690 1824.78 -2077.3787 -2077.3787 13962.169 -13962.169 - 1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769 -Loop time of 0.413006 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769 - 1719 1847.4368 -2213.3063 -2213.3063 9303.0343 -9303.0343 -Loop time of 0.084692 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1700 1847.4368 -2087.6647 -2087.6647 12760.942 -12760.942 - 1710 1734.6814 -2080.7937 -2080.7937 12962.211 -12962.211 - 1720 1710.2016 -2079.6676 -2079.6676 12111.814 -12111.814 - 1730 1767.796 -2083.8521 -2083.8521 11760.429 -11760.429 - 1740 1830.6146 -2088.3603 -2088.3603 12100.287 -12100.287 - 1750 1818.6121 -2087.9665 -2087.9665 12487.462 -12487.462 - 1760 1800.3385 -2087.1855 -2087.1855 12277.436 -12277.436 - 1770 1794.2396 -2087.2142 -2087.2142 11879.932 -11879.932 - 1780 1758.3735 -2085.267 -2085.267 11711.265 -11711.265 - 1790 1690.8403 -2081.1557 -2081.1557 11307.898 -11307.898 - 1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945 -Loop time of 0.404108 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945 - 1817 1705.9352 -2213.2953 -2213.2953 8328.1057 -8328.1057 -Loop time of 0.074266 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1800 1705.9352 -2086.3241 -2086.3241 13691.613 -13691.613 - 1810 1838.3444 -2095.2285 -2095.2285 13740.51 -13740.51 - 1820 1659.2342 -2083.5493 -2083.5493 13816.697 -13816.697 - 1830 1764.203 -2090.5078 -2090.5078 11818.545 -11818.545 - 1840 1824.5859 -2094.4771 -2094.4771 11689.913 -11689.913 - 1850 1554.2092 -2076.5765 -2076.5765 13114.216 -13114.216 - 1860 1621.3196 -2080.7337 -2080.7337 12821.904 -12821.904 - 1870 1819.436 -2093.2901 -2093.2901 11422.922 -11422.922 - 1880 1647.8199 -2081.3802 -2081.3802 12649.571 -12649.571 - 1890 1708.729 -2084.7107 -2084.7107 13622.22 -13622.22 - 1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182 -Loop time of 0.407473 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182 - 1918 2016.2792 -2213.3036 -2213.3036 10463.653 -10463.653 -Loop time of 0.0821629 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182 - 1910 1774.0282 -2082.7355 -2082.7355 13427.246 -13427.246 - 1920 1907.071 -2089.0563 -2089.0563 13241.652 -13241.652 - 1930 1807.249 -2088.8683 -2088.8683 12954.733 -12954.733 - 1940 1759.8304 -2085.5703 -2085.5703 12719.331 -12719.331 - 1950 1879.4877 -2090.1659 -2090.1659 13108.619 -13108.619 - 1960 1732.6399 -2085.1217 -2085.1217 12090.042 -12090.042 - 1970 1805.7391 -2084.8602 -2084.8602 13047.636 -13047.636 - 1980 1762.2623 -2081.7323 -2081.7323 12136.361 -12136.361 - 1990 1888.198 -2086.8875 -2086.8875 13081.416 -13081.416 - 2000 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867 -Loop time of 0.405347 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1900 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867 - 1910 1758.3173 -2082.8511 -2082.8511 12427.317 -12427.317 - 1920 1805.2325 -2085.1868 -2085.1868 12757.457 -12757.457 - 1930 1792.9618 -2083.619 -2083.619 13503.347 -13503.347 - 1940 1801.1953 -2083.4074 -2083.4074 14112.753 -14112.753 - 1950 1836.0788 -2084.96 -2084.96 14151.387 -14151.387 - 1960 1856.2673 -2085.5891 -2085.5891 14431.077 -14431.077 - 1970 1838.7353 -2083.8002 -2083.8002 14410.454 -14410.454 - 1980 1858.3026 -2084.5287 -2084.5287 13894.657 -13894.657 - 1990 1869.6109 -2084.7899 -2084.7899 13517.649 -13517.649 - 2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214 -Loop time of 0.409344 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214 - 2018 1762.9686 -2213.2744 -2213.2744 8719.7774 -8719.7774 -Loop time of 0.079597 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214 - 2010 1796.1726 -2079.1236 -2079.1236 12969.272 -12969.272 - 2020 1800.824 -2078.9819 -2078.9819 12656.681 -12656.681 - 2030 1811.9419 -2079.2717 -2079.2717 13576.195 -13576.195 - 2040 1863.0719 -2082.2086 -2082.2086 13853.312 -13853.312 - 2050 1835.4719 -2080.0147 -2080.0147 13560.299 -13560.299 - 2060 1799.3276 -2077.3053 -2077.3053 13140.862 -13140.862 - 2070 1832.1323 -2079.1555 -2079.1555 13428.16 -13428.16 - 2080 1835.2331 -2079.0662 -2079.0662 14276.717 -14276.717 - 2090 1853.312 -2080.0085 -2080.0085 15653.942 -15653.942 - 2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887 -Loop time of 0.410765 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887 - 2120 1893.7057 -2213.31 -2213.31 9619.9705 -9619.9705 -Loop time of 0.085947 on 1 procs for 20 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2100 1893.7057 -2082.9637 -2082.9637 12149.243 -12149.243 - 2110 1847.0322 -2079.8 -2079.8 12700.583 -12700.583 - 2120 1835.3859 -2079.0245 -2079.0245 13703.719 -13703.719 - 2130 1844.4758 -2079.6664 -2079.6664 13897.973 -13897.973 - 2140 1842.7138 -2079.6526 -2079.6526 13308.603 -13308.603 - 2150 1850.2994 -2080.32 -2080.32 11761.856 -11761.856 - 2160 1860.4543 -2081.2432 -2081.2432 10575.83 -10575.83 - 2170 1801.9382 -2077.7054 -2077.7054 11552.34 -11552.34 - 2180 1778.4832 -2076.5031 -2076.5031 12291.924 -12291.924 - 2190 1795.7049 -2077.9669 -2077.9669 12905.545 -12905.545 - 2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123 -Loop time of 0.410584 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123 - 2218 1866.2313 -2213.2747 -2213.2747 9436.2647 -9436.2647 -Loop time of 0.0767519 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123 - 2210 1729.0096 -2086.7073 -2086.7073 12711.066 -12711.066 - 2220 1783.5771 -2085.9921 -2085.9921 12412.287 -12412.287 - 2230 1773.7489 -2084.6394 -2084.6394 11920.082 -11920.082 - 2240 1806.9924 -2085.4997 -2085.4997 11931.524 -11931.524 - 2250 1778.4199 -2084.4813 -2084.4813 11718.165 -11718.165 - 2260 1741.7805 -2081.0247 -2081.0247 12896.049 -12896.049 - 2270 1802.0248 -2081.5405 -2081.5405 12806.844 -12806.844 - 2280 1761.0213 -2079.345 -2079.345 12392.424 -12392.424 - 2290 1874.7024 -2084.6806 -2084.6806 12967.892 -12967.892 - 2300 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602 -Loop time of 0.405068 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2200 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602 - 2210 1754.3271 -2082.5393 -2082.5393 11845.323 -11845.323 - 2220 1735.7856 -2081.7019 -2081.7019 11197.024 -11197.024 - 2230 1745.7899 -2082.6878 -2082.6878 10290.088 -10290.088 - 2240 1783.4029 -2085.46 -2085.46 10398.174 -10398.174 - 2250 1746.2925 -2083.2856 -2083.2856 11606.704 -11606.704 - 2260 1674.989 -2078.787 -2078.787 11477.748 -11477.748 - 2270 1742.8803 -2083.3535 -2083.3535 11728.746 -11728.746 - 2280 1813.742 -2088.0471 -2088.0471 11766.749 -11766.749 - 2290 1761.9893 -2084.6481 -2084.6481 12135.212 -12135.212 - 2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621 -Loop time of 0.409006 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621 - 2319 1755.15 -2213.3127 -2213.3127 8669.1055 -8669.1055 -Loop time of 0.0860112 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2300 1755.15 -2088.3257 -2088.3257 12659.396 -12659.396 - 2310 1735.1121 -2086.8898 -2086.8898 14017.441 -14017.441 - 2320 1857.3817 -2094.7844 -2094.7844 12919.269 -12919.269 - 2330 1764.5002 -2088.4745 -2088.4745 12758.723 -12758.723 - 2340 1708.2044 -2084.5448 -2084.5448 11530.545 -11530.545 - 2350 1716.2798 -2084.719 -2084.719 10611.498 -10611.498 - 2360 1632.8877 -2078.6877 -2078.6877 10248.136 -10248.136 - 2370 1591.7472 -2075.1919 -2075.1919 9695.8831 -9695.8831 - 2380 1748.7695 -2084.4218 -2084.4218 9907.1273 -9907.1273 - 2390 1827.6168 -2088.2146 -2088.2146 12557.45 -12557.45 - 2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65 -Loop time of 0.406806 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65 - 2417 1815.5439 -2213.2814 -2213.2814 9082.4404 -9082.4404 -Loop time of 0.0755031 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65 - 2410 1915.7237 -2089.7427 -2089.7427 12770.389 -12770.389 - 2420 1741.0374 -2084.6412 -2084.6412 12546.024 -12546.024 - 2430 1816.3609 -2084.5695 -2084.5695 12524.307 -12524.307 - 2440 1850.7859 -2086.893 -2086.893 11932.085 -11932.085 - 2450 1732.0764 -2081.5387 -2081.5387 12544.68 -12544.68 - 2460 1886.2676 -2086.439 -2086.439 12818.408 -12818.408 - 2470 1721.8063 -2080.6343 -2080.6343 12242.28 -12242.28 - 2480 1829.9216 -2081.9868 -2081.9868 12875.094 -12875.094 - 2490 1798.9573 -2081.3591 -2081.3591 13283.118 -13283.118 - 2500 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146 -Loop time of 0.402789 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2400 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146 - 2410 1805.3325 -2080.8416 -2080.8416 14579.288 -14579.288 - 2420 1801.1726 -2080.2605 -2080.2605 14645.78 -14645.78 - 2430 1865.9245 -2084.2472 -2084.2472 13799.716 -13799.716 - 2440 1878.9171 -2084.9185 -2084.9185 13701.347 -13701.347 - 2450 1790.8157 -2079.0088 -2079.0088 13198.167 -13198.167 - 2460 1801.8082 -2079.6593 -2079.6593 12804.796 -12804.796 - 2470 1797.2233 -2079.2783 -2079.2783 13932.587 -13932.587 - 2480 1769.52 -2077.3565 -2077.3565 13972.364 -13972.364 - 2490 1871.3543 -2083.9764 -2083.9764 13823.979 -13823.979 - 2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193 -Loop time of 0.408902 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193 - 2518 1895.3668 -2213.3171 -2213.3171 9633.2742 -9633.2742 -Loop time of 0.0795321 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193 - 2510 1869.8104 -2083.9504 -2083.9504 14491.442 -14491.442 - 2520 1803.0741 -2079.7291 -2079.7291 14019.189 -14019.189 - 2530 1823.1788 -2081.2743 -2081.2743 13635.326 -13635.326 - 2540 1800.2867 -2080.0035 -2080.0035 14010.572 -14010.572 - 2550 1828.9783 -2082.1575 -2082.1575 13714.394 -13714.394 - 2560 1881.6485 -2085.976 -2085.976 13058.642 -13058.642 - 2570 1772.4537 -2079.2027 -2079.2027 14080.862 -14080.862 - 2580 1805.2429 -2081.8195 -2081.8195 13640.15 -13640.15 - 2590 1869.3324 -2086.5742 -2086.5742 13047.134 -13047.134 - 2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706 -Loop time of 0.409968 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706 - 2618 1796.867 -2213.2937 -2213.2937 8958.1498 -8958.1498 -Loop time of 0.0716832 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706 - 2610 1802.6643 -2083.342 -2083.342 11994.785 -11994.785 - 2620 1803.9207 -2084.414 -2084.414 11635.164 -11635.164 - 2630 1768.4732 -2083.216 -2083.216 11195.997 -11195.997 - 2640 1817.2134 -2085.3387 -2085.3387 11833.757 -11833.757 - 2650 1850.0509 -2089.7668 -2089.7668 11362.265 -11362.265 - 2660 1708.7921 -2084.9337 -2084.9337 10409.943 -10409.943 - 2670 1752.9645 -2083.0376 -2083.0376 10171.006 -10171.006 - 2680 1733.6815 -2079.8226 -2079.8226 11759.735 -11759.735 - 2690 1777.3162 -2079.4658 -2079.4658 11285.073 -11285.073 - 2700 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79 -Loop time of 0.399546 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2600 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79 - 2610 1746.9585 -2078.0203 -2078.0203 13027.376 -13027.376 - 2620 1857.2789 -2086.1675 -2086.1675 13264.945 -13264.945 - 2630 1891.2521 -2089.2926 -2089.2926 12670.387 -12670.387 - 2640 1796.637 -2083.905 -2083.905 12478.573 -12478.573 - 2650 1741.2685 -2080.9505 -2080.9505 12317.517 -12317.517 - 2660 1805.5574 -2085.7371 -2085.7371 12106.005 -12106.005 - 2670 1771.8977 -2083.9694 -2083.9694 12962.924 -12962.924 - 2680 1711.4061 -2080.288 -2080.288 14121.523 -14121.523 - 2690 1858.0183 -2090.1762 -2090.1762 13291.477 -13291.477 - 2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529 -Loop time of 0.405325 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529 - 2718 1838.5355 -2213.2859 -2213.2859 9238.9808 -9238.9808 -Loop time of 0.0834019 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529 - 2710 1774.7686 -2085.128 -2085.128 13300.887 -13300.887 - 2720 1839.3884 -2089.5765 -2089.5765 13322.286 -13322.286 - 2730 1848.9734 -2090.4311 -2090.4311 12381.462 -12381.462 - 2740 1652.1266 -2077.6365 -2077.6365 11722.405 -11722.405 - 2750 1673.4321 -2079.0859 -2079.0859 10859.387 -10859.387 - 2760 1736.9228 -2083.1572 -2083.1572 10327.062 -10327.062 - 2770 1735.8621 -2082.8831 -2082.8831 11471.944 -11471.944 - 2780 1802.6631 -2087.0351 -2087.0351 11844.925 -11844.925 - 2790 1797.5979 -2086.437 -2086.437 12050.594 -12050.594 - 2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826 -Loop time of 0.405378 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826 - 2817 1772.4707 -2213.2994 -2213.2994 8788.498 -8788.498 -Loop time of 0.0710671 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826 - 2810 1788.0397 -2085.2771 -2085.2771 13123.426 -13123.426 - 2820 1831.2464 -2087.8518 -2087.8518 12673.574 -12673.574 - 2830 1743.4114 -2081.7896 -2081.7896 13066.36 -13066.36 - 2840 1755.5989 -2082.2867 -2082.2867 13031.535 -13031.535 - 2850 1871.213 -2089.5583 -2089.5583 13088.117 -13088.117 - 2860 1820.5044 -2085.8967 -2085.8967 14054.93 -14054.93 - 2870 1804.2018 -2084.5559 -2084.5559 14287.296 -14287.296 - 2880 1838.5761 -2086.5677 -2086.5677 13105.322 -13105.322 - 2890 1732.0926 -2079.2996 -2079.2996 12808.515 -12808.515 - 2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268 -Loop time of 0.408826 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268 - 2917 1687.6862 -2213.258 -2213.258 8204.3947 -8204.3947 -Loop time of 0.0732229 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268 - 2910 1810.0632 -2083.67 -2083.67 10723.225 -10723.225 - 2920 1748.9758 -2079.0976 -2079.0976 12060.108 -12060.108 - 2930 1751.5908 -2078.6657 -2078.6657 12791.425 -12791.425 - 2940 1838.7023 -2083.6783 -2083.6783 13260.13 -13260.13 - 2950 1883.1789 -2085.8378 -2085.8378 13268.034 -13268.034 - 2960 1821.7492 -2081.0324 -2081.0324 13707.928 -13707.928 - 2970 1899.0671 -2085.3931 -2085.3931 14048.633 -14048.633 - 2980 1923.3543 -2086.2737 -2086.2737 14581.955 -14581.955 - 2990 1793.3815 -2077.0772 -2077.0772 14609.194 -14609.194 - 3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98 -Loop time of 0.407646 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98 - 3019 1853.0706 -2213.315 -2213.315 9346.3242 -9346.3242 -Loop time of 0.0833499 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98 -Loop time of 13.0575 on 1 procs for 19 steps with 511 atoms - -PRD stats: - Dephase time (%) = 2.82061 (21.6015) - Dynamics time (%) = 8.16778 (62.5525) - Quench time (%) = 1.60486 (12.2907) - Other time (%) = 0.275477 (2.10973) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13428 ave 13428 max 13428 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13428 -Ave neighs/atom = 26.2779 -Neighbor list builds = 97 -Dangerous builds = 0 diff --git a/examples/prd/log.prd.2.28Mar11.linux.4 b/examples/prd/log.prd.2.28Mar11.linux.4 deleted file mode 100644 index 36e5d917d6..0000000000 --- a/examples/prd/log.prd.2.28Mar11.linux.4 +++ /dev/null @@ -1,732 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 2 -# Parallel replica dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperature - -variable t equal 1800.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create $t 5287287 mom yes rot yes dist gaussian -velocity all create 1800 5287287 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1802.5039 -2211.666 0 -2092.8401 12351.692 - 10 996.01982 -2158.3093 0 -2092.649 14285.475 - 20 590.09928 -2131.1531 0 -2092.2521 12113.964 - 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 - 40 724.76581 -2137.281 0 -2089.5025 5999.4372 - 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 - 60 960.70653 -2150.7394 0 -2087.407 5687.324 - 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 - 80 796.82286 -2137.1227 0 -2084.5941 11307.153 - 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 - 100 1083.0647 -2152.0805 0 -2080.682 12015.018 - 110 846.80459 -2134.8152 0 -2078.9916 11904.208 - 120 1130.5577 -2151.6282 0 -2077.0988 9631.0553 - 130 1011.5223 -2141.5579 0 -2074.8757 9674.727 - 140 828.13015 -2127.6781 0 -2073.0856 10663.754 - 150 1213.6842 -2151.0205 0 -2071.0112 9358.162 - 160 1118.1701 -2142.223 0 -2068.5102 9705.042 - 170 815.94964 -2120.3781 0 -2066.5885 11111.781 - 180 1149.9499 -2140.3762 0 -2064.5684 10362.874 - 190 1265.3227 -2145.3133 0 -2061.8998 10208.885 - 200 967.96035 -2123.4032 0 -2059.5927 11429.676 - 210 1154.8198 -2133.5775 0 -2057.4487 10697.231 - 220 1309.6664 -2141.0968 0 -2054.7601 10123.484 - 230 1123.114 -2126.2814 0 -2052.2427 11010.813 - 240 1262.1761 -2133.0492 0 -2049.8432 10358.728 - 250 1387.1979 -2138.5224 0 -2047.0746 9224.1203 - 260 1099.3995 -2117.0127 0 -2044.5373 9902.009 - 270 1119.6867 -2116.1281 0 -2042.3154 9925.7178 - 280 1412.0178 -2132.6875 0 -2039.6036 8270.5884 - 290 1321.0773 -2123.8202 0 -2036.7313 8809.0223 - 300 1216.0708 -2114.3828 0 -2034.2162 9035.0512 - 310 1359.9122 -2121.2409 0 -2031.5918 7895.5635 - 320 1322.8642 -2116.0313 0 -2028.8245 8661.9299 - 330 1272.4262 -2110.1033 0 -2026.2215 10341.489 - 340 1451.8803 -2119.1983 0 -2023.4865 10343.627 - 350 1488.8525 -2118.6967 0 -2020.5476 10786.017 - 360 1330.5957 -2105.5746 0 -2017.8582 11501.105 - 370 1452.1996 -2110.9637 0 -2015.2308 11534.951 - 380 1598.8893 -2117.7127 0 -2012.3096 12209.282 - 390 1593.9074 -2114.5133 0 -2009.4386 13050.071 - 400 1580.9099 -2110.9274 0 -2006.7096 12007.149 - 410 1499.3026 -2102.9454 0 -2004.1074 10088.553 - 420 1368.9435 -2091.8877 0 -2001.6433 8465.3083 - 430 1297.2041 -2084.7532 0 -1999.2381 7269.5758 - 440 1450.1063 -2092.2353 0 -1996.6405 7033.8027 - 450 1534.8081 -2094.9394 0 -1993.7608 9081.5997 - 460 1556.639 -2093.5424 0 -1990.9246 12400.015 - 470 1803.1464 -2106.8774 0 -1988.0092 14192.515 - 480 1865.4976 -2108.05 0 -1985.0714 16740.251 - 490 1809.642 -2101.8102 0 -1982.5137 17670.617 - 500 1875.0318 -2103.7815 0 -1980.1744 15726.048 - 510 1835.5401 -2099.0223 0 -1978.0186 13590.87 - 520 1592.2743 -2081.0889 0 -1976.1219 12889.185 - 530 1621.098 -2081.1646 0 -1974.2975 12097.358 - 540 1787.4042 -2090.0335 0 -1972.203 11006.55 - 550 1629.769 -2077.5584 0 -1970.1196 11828.612 - 560 1633.9967 -2075.8478 0 -1968.1303 13013.747 - 570 1867.8884 -2089.0683 0 -1965.9321 12589.17 - 580 1897.3799 -2088.7925 0 -1963.7122 12142.767 - 590 1675.1213 -2072.2289 0 -1961.8004 12668.905 - 600 1852.5707 -2082.1073 0 -1959.9809 11872.082 - 610 1895.1634 -2083.0113 0 -1958.0771 12732.408 - 620 1759.7637 -2072.4168 0 -1956.4085 14720.014 - 630 1867.9005 -2077.9673 0 -1954.8303 15446.507 - 640 1882.4501 -2077.3643 0 -1953.2682 16189.673 - 650 1830.0215 -2072.5142 0 -1951.8743 15952.621 - 660 1989.6605 -2081.7336 0 -1950.5699 14441.731 - 670 2019.3348 -2082.5674 0 -1949.4475 13093.568 - 680 1806.7881 -2067.7448 0 -1948.6365 13695.415 - 690 1860.9944 -2070.6335 0 -1947.9518 13711.769 - 700 2035.4273 -2081.5085 0 -1947.3277 13969.607 - 710 1924.1115 -2073.7877 0 -1946.9451 14669.272 - 720 1925.0897 -2073.7075 0 -1946.8005 14665.913 - 730 1979.7127 -2077.3504 0 -1946.8425 14625.754 - 740 1932.6041 -2074.5197 0 -1947.1173 15051.1 - 750 1873.6645 -2071.0745 0 -1947.5575 14804.579 - 760 1916.3833 -2074.4703 0 -1948.1372 13868.322 - 770 1893.2199 -2073.6709 0 -1948.8647 14320.209 - 780 1868.0258 -2072.8444 0 -1949.6991 13913.255 - 790 1903.3142 -2076.1305 0 -1950.6589 13542.781 - 800 1852.3079 -2073.8193 0 -1951.7102 13663.021 - 810 1874.015 -2076.3795 0 -1952.8394 12583.329 - 820 1897.7242 -2079.181 0 -1954.0779 12629.436 - 830 1810.9511 -2074.7734 0 -1955.3907 13791.194 - 840 1751.9411 -2072.1105 0 -1956.6178 14705.479 - 850 1904.2872 -2083.4009 0 -1957.8652 14745.454 - 860 1916.5803 -2085.6068 0 -1959.2607 14829.039 - 870 1838.661 -2081.9371 0 -1960.7276 14932.396 - 880 1847.5879 -2084.017 0 -1962.219 14581.23 - 890 1850.4293 -2085.7191 0 -1963.7338 13109.312 - 900 1822.6233 -2085.4213 0 -1965.2691 13769.397 - 910 1786.0307 -2084.4806 0 -1966.7407 13450.462 - 920 1823.0469 -2088.3777 0 -1968.1976 12242.2 - 930 1731.0515 -2083.7104 0 -1969.5949 11686.755 - 940 1635.923 -2078.6209 0 -1970.7765 11861.596 - 950 1731.8445 -2085.9611 0 -1971.7933 11269.332 - 960 1735.3582 -2087.1207 0 -1972.7212 11587.883 - 970 1672.4435 -2083.7706 0 -1973.5187 12217.898 - 980 1703.4917 -2086.4744 0 -1974.1757 12431.952 - 990 1733.7211 -2089.007 0 -1974.7155 12829.553 - 1000 1764.9513 -2091.5262 0 -1975.1759 13614.2 -Loop time of 3.86951 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 3.78222 (97.7443) -Neigh time (%) = 0.0427818 (1.10561) -Comm time (%) = 0.0135326 (0.349725) -Outpt time (%) = 0.00138354 (0.035755) -Other time (%) = 0.0295873 (0.764627) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13440 ave 13440 max 13440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13440 -Ave neighs/atom = 26.3014 -Neighbor list builds = 44 -Dangerous builds = 0 - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute 1 all event/displace 0.5 - -prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform -WARNING: Resetting reneighboring criteria during PRD -Memory usage per processor = 3.73877 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748 - 1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723 -Loop time of 0.0829132 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1819.2378 -2093.2474 -2093.2474 13531.715 -13531.715 - 1020 1813.3519 -2094.5984 -2094.5984 13263.815 -13263.815 - 1030 1860.9582 -2099.1408 -2099.1408 12526.032 -12526.032 - 1040 1719.5348 -2094.3594 -2094.3594 11973.442 -11973.442 - 1050 1747.6032 -2091.4086 -2091.4086 12303.295 -12303.295 - 1060 1712.9261 -2086.1105 -2086.1105 13343.858 -13343.858 - 1070 1803.4404 -2086.7641 -2086.7641 14986.719 -14986.719 - 1080 1781.4485 -2085.9398 -2085.9398 14338.369 -14338.369 - 1090 1820.0336 -2087.6573 -2087.6573 13616.057 -13616.057 - 1100 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661 -Loop time of 0.40147 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1000 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661 - 1010 1739.9691 -2084.3249 -2084.3249 12648.268 -12648.268 - 1020 1785.2788 -2087.5099 -2087.5099 12368.814 -12368.814 - 1030 1753.9701 -2085.612 -2085.612 12945.536 -12945.536 - 1040 1726.867 -2083.9236 -2083.9236 13616.716 -13616.716 - 1050 1821.8225 -2090.2246 -2090.2246 13092.097 -13092.097 - 1060 1815.5365 -2089.8567 -2089.8567 13780.034 -13780.034 - 1070 1724.7099 -2083.9132 -2083.9132 13602.863 -13602.863 - 1080 1754.4888 -2085.8575 -2085.8575 13133.622 -13133.622 - 1090 1793.6045 -2088.3564 -2088.3564 13163.32 -13163.32 - 1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694 -Loop time of 0.409442 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694 - 1118 1727.8922 -2213.2976 -2213.2976 8480.3214 -8480.3214 -Loop time of 0.0825701 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1100 1727.8922 -2085.5621 -2085.5621 12277.055 -12277.055 - 1110 1756.6327 -2087.2841 -2087.2841 11368.553 -11368.553 - 1120 1701.1354 -2083.3707 -2083.3707 11164.561 -11164.561 - 1130 1649.8139 -2079.6229 -2079.6229 11450.441 -11450.441 - 1140 1699.8954 -2082.3909 -2082.3909 11535.348 -11535.348 - 1150 1765.3613 -2086.0313 -2086.0313 11925.995 -11925.995 - 1160 1732.4283 -2083.1024 -2083.1024 12804.169 -12804.169 - 1170 1770.4018 -2084.7946 -2084.7946 12978.113 -12978.113 - 1180 1832.0095 -2087.9893 -2087.9893 13155.054 -13155.054 - 1190 1775.2461 -2083.3846 -2083.3846 14138.08 -14138.08 - 1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801 -Loop time of 0.404857 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801 - 1219 1912.8176 -2213.323 -2213.323 9753.9239 -9753.9239 -Loop time of 0.08847 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801 - 1210 1791.1869 -2089.4314 -2089.4314 13473.919 -13473.919 - 1220 1778.9267 -2087.2615 -2087.2615 13739.455 -13739.455 - 1230 1865.1198 -2090.7879 -2090.7879 12588.104 -12588.104 - 1240 1759.0389 -2087.3561 -2087.3561 12335.042 -12335.042 - 1250 1870.6206 -2091.2848 -2091.2848 12895.105 -12895.105 - 1260 1862.5179 -2094.7315 -2094.7315 12098.522 -12098.522 - 1270 1669.1055 -2085.4484 -2085.4484 11424.528 -11424.528 - 1280 1820.863 -2086.0862 -2086.0862 12314.591 -12314.591 - 1290 1835.1062 -2087.6906 -2087.6906 11781.843 -11781.843 - 1300 1817.4069 -2088.158 -2088.158 11477.319 -11477.319 -Loop time of 0.4023 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1200 1817.4069 -2088.158 -2088.158 11477.319 -11477.319 - 1210 1785.366 -2085.3845 -2085.3845 11333.481 -11333.481 - 1220 1735.7669 -2081.4513 -2081.4513 9901.2553 -9901.2553 - 1230 1682.6307 -2077.2188 -2077.2188 9626.947 -9626.947 - 1240 1728.0753 -2079.3709 -2079.3709 10498.108 -10498.108 - 1250 1815.6783 -2084.1815 -2084.1815 11957.739 -11957.739 - 1260 1812.1974 -2082.978 -2082.978 13040.779 -13040.779 - 1270 1793.5848 -2080.8035 -2080.8035 13075.548 -13075.548 - 1280 1858.6019 -2084.1626 -2084.1626 12031.094 -12031.094 - 1290 1873.3607 -2084.2555 -2084.2555 12440.634 -12440.634 - 1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26 -Loop time of 0.406179 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26 - 1319 1855.6542 -2213.3073 -2213.3073 9358.0717 -9358.0717 -Loop time of 0.0832541 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1300 1855.6542 -2087.163 -2087.163 13306.606 -13306.606 - 1310 1847.0104 -2085.9117 -2085.9117 13831.059 -13831.059 - 1320 1821.9089 -2083.6534 -2083.6534 13315.577 -13315.577 - 1330 1837.6483 -2084.1326 -2084.1326 12108.286 -12108.286 - 1340 1751.5492 -2077.923 -2077.923 11366.904 -11366.904 - 1350 1737.9508 -2076.4759 -2076.4759 10019.736 -10019.736 - 1360 1793.2086 -2079.484 -2079.484 9276.4821 -9276.4821 - 1370 1783.8893 -2078.2076 -2078.2076 10007.533 -10007.533 - 1380 1710.0898 -2072.6513 -2072.6513 11000.817 -11000.817 - 1390 1826.9639 -2079.6043 -2079.6043 11641.706 -11641.706 - 1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794 -Loop time of 0.407173 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794 - 1419 1872.7191 -2213.2913 -2213.2913 9474.1695 -9474.1695 -Loop time of 0.082969 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794 - 1410 1786.7702 -2081.1802 -2081.1802 13660.592 -13660.592 - 1420 1769.4554 -2078.4675 -2078.4675 13618.424 -13618.424 - 1430 1827.6814 -2079.5734 -2079.5734 13362.845 -13362.845 - 1440 1719.9736 -2073.5901 -2073.5901 13504.886 -13504.886 - 1450 1830.1696 -2074.8242 -2074.8242 14776.946 -14776.946 - 1460 1857.7603 -2077.899 -2077.899 13865.35 -13865.35 - 1470 1854.2545 -2080.7823 -2080.7823 12531.918 -12531.918 - 1480 1766.2046 -2077.8774 -2077.8774 12393.929 -12393.929 - 1490 1761.4143 -2074.6139 -2074.6139 13084.551 -13084.551 - 1500 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18 -Loop time of 0.410289 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1400 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18 - 1410 1884.0819 -2078.701 -2078.701 13442.359 -13442.359 - 1420 1872.6531 -2077.3178 -2077.3178 13573.731 -13573.731 - 1430 1872.973 -2076.8189 -2076.8189 13508.422 -13508.422 - 1440 1878.5594 -2076.7714 -2076.7714 12908.412 -12908.412 - 1450 1850.5046 -2074.5967 -2074.5967 13159.712 -13159.712 - 1460 1914.1141 -2078.5628 -2078.5628 12407.852 -12407.852 - 1470 1857.2255 -2074.7062 -2074.7062 12005.587 -12005.587 - 1480 1779.7172 -2069.5645 -2069.5645 11735.8 -11735.8 - 1490 1835.6711 -2073.2281 -2073.2281 11433.734 -11433.734 - 1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753 -Loop time of 0.407191 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753 - 1519 1886.5398 -2213.3157 -2213.3157 9574.6829 -9574.6829 -Loop time of 0.085706 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753 - 1510 1837.4263 -2073.4744 -2073.4744 14084.489 -14084.489 - 1520 1881.6317 -2076.5682 -2076.5682 15206.984 -15206.984 - 1530 2014.91 -2085.7033 -2085.7033 16139.498 -16139.498 - 1540 1939.8504 -2081.3506 -2081.3506 16318.524 -16318.524 - 1550 1918.2957 -2080.7423 -2080.7423 14753.262 -14753.262 - 1560 1917.5479 -2081.6617 -2081.6617 13793.844 -13793.844 - 1570 1881.2015 -2080.3879 -2080.3879 12378.607 -12378.607 - 1580 1780.2825 -2074.8721 -2074.8721 11855.074 -11855.074 - 1590 1794.5197 -2076.8941 -2076.8941 12493.037 -12493.037 - 1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977 -Loop time of 0.410306 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977 - 1618 1827.5395 -2213.2886 -2213.2886 9165.4928 -9165.4928 -Loop time of 0.0679748 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977 - 1610 1776.5777 -2077.8381 -2077.8381 11792.617 -11792.617 - 1620 1808.7495 -2080.9613 -2080.9613 12166.045 -12166.045 - 1630 1873.6933 -2086.2878 -2086.2878 12862.254 -12862.254 - 1640 1789.9125 -2081.8308 -2081.8308 13181.26 -13181.26 - 1650 1766.9021 -2081.3252 -2081.3252 13554.202 -13554.202 - 1660 1826.7423 -2086.2422 -2086.2422 13076.865 -13076.865 - 1670 1818.0463 -2086.6711 -2086.6711 12349.806 -12349.806 - 1680 1707.4648 -2080.3046 -2080.3046 12320.035 -12320.035 - 1690 1766.1538 -2084.9966 -2084.9966 11616.707 -11616.707 - 1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897 -Loop time of 0.403318 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897 - 1719 1794.7226 -2213.2878 -2213.2878 8932.017 -8932.017 -Loop time of 0.0875909 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897 - 1710 1708.1668 -2082.6759 -2082.6759 13411.842 -13411.842 - 1720 1728.0552 -2084.5976 -2084.5976 11943.19 -11943.19 - 1730 1778.7136 -2088.4725 -2088.4725 11609.722 -11609.722 - 1740 1738.6395 -2086.3169 -2086.3169 12488.055 -12488.055 - 1750 1726.2202 -2085.9032 -2085.9032 13358.698 -13358.698 - 1760 1769.9502 -2089.116 -2089.116 13419.859 -13419.859 - 1770 1791.7387 -2090.8471 -2090.8471 13164.614 -13164.614 - 1780 1791.1611 -2091.0916 -2091.0916 13248.484 -13248.484 - 1790 1784.3829 -2090.9253 -2090.9253 13533.256 -13533.256 - 1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547 -Loop time of 0.403541 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547 - 1817 1711.0215 -2213.2911 -2213.2911 8363.9684 -8363.9684 -Loop time of 0.0716879 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547 - 1810 1723.9787 -2087.3167 -2087.3167 13692.211 -13692.211 - 1820 1817.3762 -2093.5379 -2093.5379 12798.158 -12798.158 - 1830 1817.1145 -2093.5962 -2093.5962 12513.323 -12513.323 - 1840 1674.7131 -2084.2672 -2084.2672 12636.802 -12636.802 - 1850 1665.0535 -2083.5668 -2083.5668 11935.487 -11935.487 - 1860 1747.01 -2088.7523 -2088.7523 11330.04 -11330.04 - 1870 1695.8643 -2085.0465 -2085.0465 11173.678 -11173.678 - 1880 1718.4846 -2086.1048 -2086.1048 11156.069 -11156.069 - 1890 1713.6873 -2085.2259 -2085.2259 11674.731 -11674.731 - 1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048 -Loop time of 0.405354 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048 - 1918 1718.085 -2213.2988 -2213.2988 8414.4676 -8414.4676 -Loop time of 0.0805008 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048 - 1910 1793.2322 -2083.6327 -2083.6327 13288.48 -13288.48 - 1920 1727.7794 -2078.0914 -2078.0914 12888.134 -12888.134 - 1930 1912.2241 -2084.6701 -2084.6701 13474.49 -13474.49 - 1940 1832.9231 -2086.1226 -2086.1226 12319.217 -12319.217 - 1950 1822.842 -2086.9261 -2086.9261 13136.097 -13136.097 - 1960 1782.9637 -2085.1432 -2085.1432 12187.624 -12187.624 - 1970 1753.4226 -2081.4113 -2081.4113 13150.587 -13150.587 - 1980 1853.5974 -2084.2683 -2084.2683 12547.654 -12547.654 - 1990 1871.645 -2088.347 -2088.347 13969.401 -13969.401 - 2000 1800.9624 -2087.837 -2087.837 13177.288 -13177.288 -Loop time of 0.404571 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1900 1800.9624 -2087.837 -2087.837 13177.288 -13177.288 - 1910 1710.5536 -2081.292 -2081.292 13401.971 -13401.971 - 1920 1670.0325 -2077.9688 -2077.9688 12625.54 -12625.54 - 1930 1719.2125 -2080.407 -2080.407 12379.815 -12379.815 - 1940 1833.2077 -2086.9988 -2086.9988 12258.809 -12258.809 - 1950 1840.7671 -2086.5719 -2086.5719 12677.905 -12677.905 - 1960 1802.8764 -2083.2325 -2083.2325 12902.499 -12902.499 - 1970 1813.8827 -2083.1592 -2083.1592 13386.118 -13386.118 - 1980 1831.3863 -2083.5345 -2083.5345 13491.623 -13491.623 - 1990 1847.0481 -2083.8451 -2083.8451 12706.426 -12706.426 - 2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205 -Loop time of 0.409858 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205 - 2021 1872.4408 -2213.3226 -2213.3226 9475.104 -9475.104 -Loop time of 0.0984049 on 1 procs for 21 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205 - 2010 1765.2948 -2077.2433 -2077.2433 12146.16 -12146.16 - 2020 1757.8432 -2076.1983 -2076.1983 12504.09 -12504.09 - 2030 1813.1051 -2079.2312 -2079.2312 11436.942 -11436.942 - 2040 1826.7944 -2079.521 -2079.521 11478.147 -11478.147 - 2050 1806.837 -2077.6208 -2077.6208 12373.568 -12373.568 - 2060 1849.089 -2079.856 -2079.856 13074.725 -13074.725 - 2070 1818.256 -2077.308 -2077.308 13032.274 -13032.274 - 2080 1771.8222 -2073.7601 -2073.7601 13645.475 -13645.475 - 2090 1909.9579 -2082.3796 -2082.3796 13751.485 -13751.485 - 2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349 -Loop time of 0.409143 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349 - 2119 1975.4045 -2213.3085 -2213.3085 10184.77 -10184.77 -Loop time of 0.07934 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2100 1975.4045 -2082.9637 -2082.9637 12710.356 -12710.356 - 2110 1868.4161 -2075.7329 -2075.7329 12966.332 -12966.332 - 2120 1798.1017 -2071.0269 -2071.0269 12328.302 -12328.302 - 2130 1848.2629 -2074.2884 -2074.2884 12341.548 -12341.548 - 2140 1862.7086 -2075.2436 -2075.2436 13004.344 -13004.344 - 2150 1862.3015 -2075.3023 -2075.3023 12790.451 -12790.451 - 2160 1903.324 -2078.2038 -2078.2038 11734.028 -11734.028 - 2170 1854.7871 -2075.3256 -2075.3256 11859.837 -11859.837 - 2180 1825.8707 -2073.8281 -2073.8281 13166.464 -13166.464 - 2190 1894.2186 -2078.8152 -2078.8152 13494.086 -13494.086 - 2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724 -Loop time of 0.412743 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724 - 2222 1950.2952 -2213.3198 -2213.3198 10002.569 -10002.569 -Loop time of 0.10001 on 1 procs for 22 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724 - 2210 1769.771 -2089.6643 -2089.6643 12302.911 -12302.911 - 2220 1770.8889 -2088.4834 -2088.4834 12656.727 -12656.727 - 2230 1813.6417 -2090.1493 -2090.1493 12982.815 -12982.815 - 2240 1692.7818 -2083.7862 -2083.7862 13008.705 -13008.705 - 2250 1827.7114 -2086.3237 -2086.3237 12916.999 -12916.999 - 2260 1691.4508 -2079.8213 -2079.8213 12850.565 -12850.565 - 2270 1798.6086 -2080.3442 -2080.3442 13878.31 -13878.31 - 2280 1794.1974 -2080.5532 -2080.5532 13988.43 -13988.43 - 2290 1730.8266 -2076.5209 -2076.5209 14913.737 -14913.737 - 2300 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562 -Loop time of 0.408337 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2200 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562 - 2210 1853.3231 -2081.1489 -2081.1489 12693.533 -12693.533 - 2220 1825.1492 -2079.9344 -2079.9344 12869.745 -12869.745 - 2230 1807.4181 -2079.4417 -2079.4417 12015.847 -12015.847 - 2240 1760.6729 -2077.0282 -2077.0282 11049.918 -11049.918 - 2250 1745.0921 -2076.6006 -2076.6006 11852.562 -11852.562 - 2260 1845.1183 -2083.7716 -2083.7716 12522.198 -12522.198 - 2270 1848.7947 -2084.6456 -2084.6456 13780.446 -13780.446 - 2280 1771.56 -2080.214 -2080.214 15118.29 -15118.29 - 2290 1810.9084 -2083.4423 -2083.4423 13697.379 -13697.379 - 2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591 -Loop time of 0.405848 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591 - 2318 1874.5715 -2213.2825 -2213.2825 9487.1289 -9487.1289 -Loop time of 0.068012 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591 - 2310 1799.9066 -2084.1365 -2084.1365 13764.662 -13764.662 - 2320 1806.3902 -2085.2995 -2085.2995 13501.488 -13501.488 - 2330 1809.6795 -2086.2598 -2086.2598 13038.078 -13038.078 - 2340 1728.7746 -2081.6123 -2081.6123 12506.517 -12506.517 - 2350 1749.5618 -2083.5764 -2083.5764 11892.613 -11892.613 - 2360 1764.9524 -2085.1076 -2085.1076 11816.029 -11816.029 - 2370 1725.4759 -2082.9357 -2082.9357 12073.491 -12073.491 - 2380 1776.5011 -2086.6482 -2086.6482 12089.877 -12089.877 - 2390 1790.7081 -2087.8936 -2087.8936 12491.991 -12491.991 - 2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395 -Loop time of 0.406805 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395 - 2417 1718.6191 -2213.2938 -2213.2938 8416.0699 -8416.0699 -Loop time of 0.0702372 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395 - 2410 1783.1812 -2082.5143 -2082.5143 12488.592 -12488.592 - 2420 1740.6277 -2078.7813 -2078.7813 13656.427 -13656.427 - 2430 1843.4455 -2081.8167 -2081.8167 14136.267 -14136.267 - 2440 1784.5508 -2080.9749 -2080.9749 12677.88 -12677.88 - 2450 1772.8791 -2079.3362 -2079.3362 13511.342 -13511.342 - 2460 1808.4916 -2080.0209 -2080.0209 13578.29 -13578.29 - 2470 1806.8503 -2080.5826 -2080.5826 13865.598 -13865.598 - 2480 1773.5282 -2078.9234 -2078.9234 12934.632 -12934.632 - 2490 1831.8516 -2081.1045 -2081.1045 13293.179 -13293.179 - 2500 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303 -Loop time of 0.40278 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2400 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303 - 2410 1865.9955 -2085.5849 -2085.5849 12418.549 -12418.549 - 2420 1858.6339 -2085.2406 -2085.2406 12294.6 -12294.6 - 2430 1758.9969 -2078.8937 -2078.8937 12480.947 -12480.947 - 2440 1840.6222 -2084.5641 -2084.5641 11944.258 -11944.258 - 2450 1818.6705 -2083.5453 -2083.5453 11142.112 -11142.112 - 2460 1653.6497 -2073.2015 -2073.2015 10876.683 -10876.683 - 2470 1712.3081 -2077.637 -2077.637 10812.088 -10812.088 - 2480 1821.2072 -2085.4884 -2085.4884 10444.81 -10444.81 - 2490 1722.8782 -2079.8162 -2079.8162 12584.047 -12584.047 - 2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948 -Loop time of 0.407317 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948 - 2522 1749.4477 -2213.3181 -2213.3181 8629.9873 -8629.9873 -Loop time of 0.091347 on 1 procs for 22 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2500 1749.4477 -2085.5282 -2085.5282 13026.011 -13026.011 - 2510 1847.5881 -2092.971 -2092.971 11626.051 -11626.051 - 2520 1756.1279 -2088.0134 -2088.0134 11851.217 -11851.217 - 2530 1632.9814 -2080.8808 -2080.8808 12087.856 -12087.856 - 2540 1673.5799 -2084.3724 -2084.3724 11214.772 -11214.772 - 2550 1691.2987 -2086.2212 -2086.2212 10888.491 -10888.491 - 2560 1652.2967 -2084.1605 -2084.1605 11411.934 -11411.934 - 2570 1743.6642 -2090.5705 -2090.5705 11308.438 -11308.438 - 2580 1718.418 -2089.1864 -2089.1864 12259.871 -12259.871 - 2590 1719.7172 -2089.4648 -2089.4648 13337.02 -13337.02 - 2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645 -Loop time of 0.406918 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645 - 2616 1791.7534 -2213.2887 -2213.2887 8922.5524 -8922.5524 -Loop time of 0.069011 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645 - 2610 1830.4835 -2084.3182 -2084.3182 12861.619 -12861.619 - 2620 1769.7016 -2082.3952 -2082.3952 12728.134 -12728.134 - 2630 1844.7689 -2085.411 -2085.411 13489.575 -13489.575 - 2640 1838.041 -2088.023 -2088.023 12178.747 -12178.747 - 2650 1773.4583 -2086.3884 -2086.3884 12294.504 -12294.504 - 2660 1802.1971 -2086.6509 -2086.6509 12616.41 -12616.41 - 2670 1750.3937 -2083.4939 -2083.4939 12473.23 -12473.23 - 2680 1773.9202 -2081.8494 -2081.8494 13591.569 -13591.569 - 2690 1823.2947 -2083.454 -2083.454 13427.02 -13427.02 - 2700 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155 -Loop time of 0.401977 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2600 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155 - 2610 1747.3086 -2080.0268 -2080.0268 11842.898 -11842.898 - 2620 1756.8501 -2080.5841 -2080.5841 11650.923 -11650.923 - 2630 1747.7557 -2079.8425 -2079.8425 11330.938 -11330.938 - 2640 1755.4611 -2080.1294 -2080.1294 11951.432 -11951.432 - 2650 1796.0637 -2082.5176 -2082.5176 12140.389 -12140.389 - 2660 1773.9674 -2080.712 -2080.712 13347.273 -13347.273 - 2670 1862.117 -2086.1376 -2086.1376 14170.648 -14170.648 - 2680 1911.7101 -2089.049 -2089.049 14196.35 -14196.35 - 2690 1811.8014 -2082.1976 -2082.1976 14254.813 -14254.813 - 2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429 -Loop time of 0.40459 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429 - 2717 1824.6227 -2213.2652 -2213.2652 9144.515 -9144.515 -Loop time of 0.078146 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429 - 2710 1899.9842 -2087.5754 -2087.5754 14396.883 -14396.883 - 2720 1831.8355 -2082.9558 -2082.9558 14576.427 -14576.427 - 2730 1791.3788 -2080.2118 -2080.2118 14051.507 -14051.507 - 2740 1827.7221 -2082.5277 -2082.5277 13104.608 -13104.608 - 2750 1812.4592 -2081.4575 -2081.4575 12891.571 -12891.571 - 2760 1773.9654 -2078.8585 -2078.8585 13099.073 -13099.073 - 2770 1805.6317 -2080.8621 -2080.8621 12315.736 -12315.736 - 2780 1803.1617 -2080.6043 -2080.6043 11644.637 -11644.637 - 2790 1717.1009 -2074.8069 -2074.8069 11760.938 -11760.938 - 2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546 -Loop time of 0.406149 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546 - 2819 1735.4119 -2213.3013 -2213.3013 8530.1318 -8530.1318 -Loop time of 0.0863049 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546 - 2810 1802.2056 -2079.855 -2079.855 13919.562 -13919.562 - 2820 1940.1885 -2088.5707 -2088.5707 14470.417 -14470.417 - 2830 1933.0396 -2087.8198 -2087.8198 14840.734 -14840.734 - 2840 1844.1755 -2081.8479 -2081.8479 14604.061 -14604.061 - 2850 1837.3212 -2081.3583 -2081.3583 14352.808 -14352.808 - 2860 1826.4544 -2080.6436 -2080.6436 13623.339 -13623.339 - 2870 1838.1223 -2081.4645 -2081.4645 12763.961 -12763.961 - 2880 1790.3185 -2078.404 -2078.404 12533.594 -12533.594 - 2890 1791.5839 -2078.5836 -2078.5836 13205.719 -13205.719 - 2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351 -Loop time of 0.405185 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351 - 2918 1837.4548 -2213.2997 -2213.2997 9235.1507 -9235.1507 -Loop time of 0.0724921 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351 - 2910 1814.6656 -2080.3673 -2080.3673 14429.667 -14429.667 - 2920 1907.2868 -2086.7045 -2086.7045 14525.85 -14525.85 - 2930 1906.7527 -2087.0631 -2087.0631 14293.074 -14293.074 - 2940 1859.239 -2084.5047 -2084.5047 13134.716 -13134.716 - 2950 1790.1922 -2080.6548 -2080.6548 12058.463 -12058.463 - 2960 1692.7243 -2074.9055 -2074.9055 12611.244 -12611.244 - 2970 1787.0958 -2081.7786 -2081.7786 11928.751 -11928.751 - 2980 1787.3509 -2082.4521 -2082.4521 11435.785 -11435.785 - 2990 1725.6798 -2079.0412 -2079.0412 12294.304 -12294.304 - 3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743 -Loop time of 0.404583 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743 - 3021 1709.8977 -2213.306 -2213.306 8358.7077 -8358.7077 -Loop time of 0.0929589 on 1 procs for 21 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 3000 1709.8977 -2080.3808 -2080.3808 13076.659 -13076.659 -Loop time of 13.0575 on 1 procs for 21 steps with 511 atoms - -PRD stats: - Dephase time (%) = 2.83172 (21.6866) - Dynamics time (%) = 8.1365 (62.3128) - Quench time (%) = 1.63699 (12.5368) - Other time (%) = 0.275642 (2.11098) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13428 ave 13428 max 13428 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13428 -Ave neighs/atom = 26.2779 -Neighbor list builds = 92 -Dangerous builds = 0 diff --git a/examples/prd/log.prd.28Mar11.linux.4 b/examples/prd/log.prd.28Mar11.linux.4 deleted file mode 100644 index beb69555ce..0000000000 --- a/examples/prd/log.prd.28Mar11.linux.4 +++ /dev/null @@ -1,13 +0,0 @@ -LAMMPS (27 Mar 2011) -Running on 4 partitions of processors -Step CPU Clock Event Correlated Coincident Replica -1000 0.000 0 0 0 0 0 -1100 0.909 400 1 0 1 0 -1300 2.326 900 2 0 1 3 -1700 4.801 2200 3 0 1 2 -1800 5.300 2300 4 1 1 2 -2100 7.243 3200 5 0 1 0 -2300 8.695 3700 6 0 1 2 -2500 10.111 4200 7 0 1 1 -3000 13.049 5900 8 0 2 1 -Loop time of 13.0574 on 4 procs for 2000 steps with 511 atoms diff --git a/examples/prd/log.prd.3.28Mar11.linux.4 b/examples/prd/log.prd.3.28Mar11.linux.4 deleted file mode 100644 index f3860b6bfa..0000000000 --- a/examples/prd/log.prd.3.28Mar11.linux.4 +++ /dev/null @@ -1,732 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 3 -# Parallel replica dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperature - -variable t equal 1800.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create $t 5287287 mom yes rot yes dist gaussian -velocity all create 1800 5287287 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1802.5039 -2211.666 0 -2092.8401 12351.692 - 10 996.01982 -2158.3093 0 -2092.649 14285.475 - 20 590.09928 -2131.1531 0 -2092.2521 12113.964 - 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 - 40 724.76581 -2137.281 0 -2089.5025 5999.4372 - 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 - 60 960.70653 -2150.7394 0 -2087.407 5687.324 - 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 - 80 796.82286 -2137.1227 0 -2084.5941 11307.153 - 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 - 100 1083.0647 -2152.0805 0 -2080.682 12015.018 - 110 846.80459 -2134.8152 0 -2078.9916 11904.208 - 120 1130.5577 -2151.6282 0 -2077.0988 9631.0553 - 130 1011.5223 -2141.5579 0 -2074.8757 9674.727 - 140 828.13015 -2127.6781 0 -2073.0856 10663.754 - 150 1213.6842 -2151.0205 0 -2071.0112 9358.162 - 160 1118.1701 -2142.223 0 -2068.5102 9705.042 - 170 815.94964 -2120.3781 0 -2066.5885 11111.781 - 180 1149.9499 -2140.3762 0 -2064.5684 10362.874 - 190 1265.3227 -2145.3133 0 -2061.8998 10208.885 - 200 967.96035 -2123.4032 0 -2059.5927 11429.676 - 210 1154.8198 -2133.5775 0 -2057.4487 10697.231 - 220 1309.6664 -2141.0968 0 -2054.7601 10123.484 - 230 1123.114 -2126.2814 0 -2052.2427 11010.813 - 240 1262.1761 -2133.0492 0 -2049.8432 10358.728 - 250 1387.1979 -2138.5224 0 -2047.0746 9224.1203 - 260 1099.3995 -2117.0127 0 -2044.5373 9902.009 - 270 1119.6867 -2116.1281 0 -2042.3154 9925.7178 - 280 1412.0178 -2132.6875 0 -2039.6036 8270.5884 - 290 1321.0773 -2123.8202 0 -2036.7313 8809.0223 - 300 1216.0708 -2114.3828 0 -2034.2162 9035.0512 - 310 1359.9122 -2121.2409 0 -2031.5918 7895.5635 - 320 1322.8642 -2116.0313 0 -2028.8245 8661.9299 - 330 1272.4262 -2110.1033 0 -2026.2215 10341.489 - 340 1451.8803 -2119.1983 0 -2023.4865 10343.627 - 350 1488.8525 -2118.6967 0 -2020.5476 10786.017 - 360 1330.5957 -2105.5746 0 -2017.8582 11501.105 - 370 1452.1996 -2110.9637 0 -2015.2308 11534.951 - 380 1598.8893 -2117.7127 0 -2012.3096 12209.282 - 390 1593.9074 -2114.5133 0 -2009.4386 13050.071 - 400 1580.9099 -2110.9274 0 -2006.7096 12007.149 - 410 1499.3026 -2102.9454 0 -2004.1074 10088.553 - 420 1368.9435 -2091.8877 0 -2001.6433 8465.3083 - 430 1297.2041 -2084.7532 0 -1999.2381 7269.5758 - 440 1450.1063 -2092.2353 0 -1996.6405 7033.8027 - 450 1534.8081 -2094.9394 0 -1993.7608 9081.5997 - 460 1556.639 -2093.5424 0 -1990.9246 12400.015 - 470 1803.1464 -2106.8774 0 -1988.0092 14192.515 - 480 1865.4976 -2108.05 0 -1985.0714 16740.251 - 490 1809.642 -2101.8102 0 -1982.5137 17670.617 - 500 1875.0318 -2103.7815 0 -1980.1744 15726.048 - 510 1835.5401 -2099.0223 0 -1978.0186 13590.87 - 520 1592.2743 -2081.0889 0 -1976.1219 12889.185 - 530 1621.098 -2081.1646 0 -1974.2975 12097.358 - 540 1787.4042 -2090.0335 0 -1972.203 11006.55 - 550 1629.769 -2077.5584 0 -1970.1196 11828.612 - 560 1633.9967 -2075.8478 0 -1968.1303 13013.747 - 570 1867.8884 -2089.0683 0 -1965.9321 12589.17 - 580 1897.3799 -2088.7925 0 -1963.7122 12142.767 - 590 1675.1213 -2072.2289 0 -1961.8004 12668.905 - 600 1852.5707 -2082.1073 0 -1959.9809 11872.082 - 610 1895.1634 -2083.0113 0 -1958.0771 12732.408 - 620 1759.7637 -2072.4168 0 -1956.4085 14720.014 - 630 1867.9005 -2077.9673 0 -1954.8303 15446.507 - 640 1882.4501 -2077.3643 0 -1953.2682 16189.673 - 650 1830.0215 -2072.5142 0 -1951.8743 15952.621 - 660 1989.6605 -2081.7336 0 -1950.5699 14441.731 - 670 2019.3348 -2082.5674 0 -1949.4475 13093.568 - 680 1806.7881 -2067.7448 0 -1948.6365 13695.415 - 690 1860.9944 -2070.6335 0 -1947.9518 13711.769 - 700 2035.4273 -2081.5085 0 -1947.3277 13969.607 - 710 1924.1115 -2073.7877 0 -1946.9451 14669.272 - 720 1925.0897 -2073.7075 0 -1946.8005 14665.913 - 730 1979.7127 -2077.3504 0 -1946.8425 14625.754 - 740 1932.6041 -2074.5197 0 -1947.1173 15051.1 - 750 1873.6645 -2071.0745 0 -1947.5575 14804.579 - 760 1916.3833 -2074.4703 0 -1948.1372 13868.322 - 770 1893.2199 -2073.6709 0 -1948.8647 14320.209 - 780 1868.0258 -2072.8444 0 -1949.6991 13913.255 - 790 1903.3142 -2076.1305 0 -1950.6589 13542.781 - 800 1852.3079 -2073.8193 0 -1951.7102 13663.021 - 810 1874.015 -2076.3795 0 -1952.8394 12583.329 - 820 1897.7242 -2079.181 0 -1954.0779 12629.436 - 830 1810.9511 -2074.7734 0 -1955.3907 13791.194 - 840 1751.9411 -2072.1105 0 -1956.6178 14705.479 - 850 1904.2872 -2083.4009 0 -1957.8652 14745.454 - 860 1916.5803 -2085.6068 0 -1959.2607 14829.039 - 870 1838.661 -2081.9371 0 -1960.7276 14932.396 - 880 1847.5879 -2084.017 0 -1962.219 14581.23 - 890 1850.4293 -2085.7191 0 -1963.7338 13109.312 - 900 1822.6233 -2085.4213 0 -1965.2691 13769.397 - 910 1786.0307 -2084.4806 0 -1966.7407 13450.462 - 920 1823.0469 -2088.3777 0 -1968.1976 12242.2 - 930 1731.0515 -2083.7104 0 -1969.5949 11686.755 - 940 1635.923 -2078.6209 0 -1970.7765 11861.596 - 950 1731.8445 -2085.9611 0 -1971.7933 11269.332 - 960 1735.3582 -2087.1207 0 -1972.7212 11587.883 - 970 1672.4435 -2083.7706 0 -1973.5187 12217.898 - 980 1703.4917 -2086.4744 0 -1974.1757 12431.952 - 990 1733.7211 -2089.007 0 -1974.7155 12829.553 - 1000 1764.9513 -2091.5262 0 -1975.1759 13614.2 -Loop time of 3.87072 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 3.78343 (97.745) -Neigh time (%) = 0.0427222 (1.10373) -Comm time (%) = 0.0135248 (0.349412) -Outpt time (%) = 0.00139475 (0.0360333) -Other time (%) = 0.0296438 (0.765847) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13440 ave 13440 max 13440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13440 -Ave neighs/atom = 26.3014 -Neighbor list builds = 44 -Dangerous builds = 0 - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute 1 all event/displace 0.5 - -prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform -prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform -WARNING: Resetting reneighboring criteria during PRD -Memory usage per processor = 3.73877 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748 - 1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723 -Loop time of 0.0828302 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 - 1010 1834.8521 -2094.3013 -2094.3013 12230.025 -12230.025 - 1020 1788.4153 -2094.0289 -2094.0289 11526.376 -11526.376 - 1030 1718.6535 -2089.1334 -2089.1334 11778.672 -11778.672 - 1040 1758.9268 -2086.8503 -2086.8503 12461.878 -12461.878 - 1050 1812.0032 -2088.0691 -2088.0691 11504.047 -11504.047 - 1060 1675.9043 -2080.2513 -2080.2513 11187.457 -11187.457 - 1070 1878.1639 -2085.7821 -2085.7821 11141.419 -11141.419 - 1080 1754.6906 -2083.1783 -2083.1783 11883.271 -11883.271 - 1090 1755.0825 -2080.5598 -2080.5598 12810.039 -12810.039 - 1100 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815 -Loop time of 0.40258 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1000 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815 - 1010 1768.6075 -2079.0905 -2079.0905 12599.877 -12599.877 - 1020 1778.9872 -2080.0251 -2080.0251 11999.911 -11999.911 - 1030 1775.3752 -2079.999 -2079.999 11956.363 -11956.363 - 1040 1811.4825 -2082.5736 -2082.5736 13045.817 -13045.817 - 1050 1857.444 -2085.8297 -2085.8297 13368.842 -13368.842 - 1060 1807.8684 -2082.8382 -2082.8382 14221.151 -14221.151 - 1070 1770.9296 -2080.6812 -2080.6812 14764.483 -14764.483 - 1080 1866.0553 -2087.2498 -2087.2498 12934.836 -12934.836 - 1090 1788.0574 -2082.429 -2082.429 12145.714 -12145.714 - 1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949 -Loop time of 0.409394 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949 - 1119 1796.7073 -2213.2857 -2213.2857 8950.2482 -8950.2482 -Loop time of 0.0817189 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1100 1796.7073 -2085.5621 -2085.5621 12749.682 -12749.682 - 1110 1750.5827 -2082.8155 -2082.8155 11973.974 -11973.974 - 1120 1748.5509 -2082.9291 -2082.9291 10734.144 -10734.144 - 1130 1673.4261 -2078.1286 -2078.1286 10562.538 -10562.538 - 1140 1654.6136 -2076.8965 -2076.8965 11764.85 -11764.85 - 1150 1724.3547 -2081.3371 -2081.3371 11837.922 -11837.922 - 1160 1789.0551 -2085.3383 -2085.3383 11666.866 -11666.866 - 1170 1753.7677 -2082.7026 -2082.7026 12675.689 -12675.689 - 1180 1796.824 -2085.1982 -2085.1982 13903.742 -13903.742 - 1190 1872.0159 -2089.7921 -2089.7921 14584.813 -14584.813 - 1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949 -Loop time of 0.408302 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949 - 1217 1916.4398 -2213.3155 -2213.3155 9778.489 -9778.489 -Loop time of 0.078119 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949 - 1210 1675.7593 -2082.4079 -2082.4079 14585.22 -14585.22 - 1220 1845.2242 -2085.095 -2085.095 14281.38 -14281.38 - 1230 1779.4946 -2083.466 -2083.466 14423.928 -14423.928 - 1240 1861.3885 -2087.2255 -2087.2255 13713.134 -13713.134 - 1250 1872.7715 -2091.7812 -2091.7812 12764.426 -12764.426 - 1260 1825.2394 -2093.2555 -2093.2555 12369.817 -12369.817 - 1270 1839.9173 -2095.7337 -2095.7337 13020.922 -13020.922 - 1280 1799.7895 -2095.606 -2095.606 13163.659 -13163.659 - 1290 1715.9861 -2089.9263 -2089.9263 13140.033 -13140.033 - 1300 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346 -Loop time of 0.402283 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1200 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346 - 1210 1768.9906 -2087.5243 -2087.5243 12982.75 -12982.75 - 1220 1705.7092 -2083.1216 -2083.1216 12557.139 -12557.139 - 1230 1724.1144 -2084.0042 -2084.0042 11625.882 -11625.882 - 1240 1784.4172 -2087.553 -2087.553 11642.759 -11642.759 - 1250 1739.4891 -2084.1093 -2084.1093 12660.681 -12660.681 - 1260 1741.2481 -2083.6821 -2083.6821 13501.897 -13501.897 - 1270 1898.2074 -2093.4307 -2093.4307 13680.577 -13680.577 - 1280 1814.3041 -2087.3387 -2087.3387 13984.674 -13984.674 - 1290 1728.5937 -2081.1956 -2081.1956 14152.533 -14152.533 - 1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89 -Loop time of 0.408596 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89 - 1318 1827.4489 -2213.2636 -2213.2636 9162.3198 -9162.3198 -Loop time of 0.0800829 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89 - 1310 1824.6764 -2086.4198 -2086.4198 12595.394 -12595.394 - 1320 1704.6794 -2077.9725 -2077.9725 12519.487 -12519.487 - 1330 1733.9238 -2079.3053 -2079.3053 10955.938 -10955.938 - 1340 1767.4849 -2080.8047 -2080.8047 10529.7 -10529.7 - 1350 1762.8843 -2079.7423 -2079.7423 11122.068 -11122.068 - 1360 1815.5163 -2082.4132 -2082.4132 12334.647 -12334.647 - 1370 1830.8674 -2082.619 -2082.619 13476.773 -13476.773 - 1380 1836.8237 -2082.253 -2082.253 14022.573 -14022.573 - 1390 1853.5334 -2082.6462 -2082.6462 14666.103 -14666.103 - 1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952 -Loop time of 0.410802 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952 - 1418 1859.7676 -2213.2763 -2213.2763 9381.7315 -9381.7315 -Loop time of 0.070435 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952 - 1410 1893.8876 -2088.047 -2088.047 14042.151 -14042.151 - 1420 1656.6444 -2078.0482 -2078.0482 13960.779 -13960.779 - 1430 1977.0382 -2089.1253 -2089.1253 14883.226 -14883.226 - 1440 1816.1299 -2089.7082 -2089.7082 12909.044 -12909.044 - 1450 1806.4515 -2089.692 -2089.692 11739.293 -11739.293 - 1460 1714.9443 -2083.6389 -2083.6389 11714.61 -11714.61 - 1470 1801.9111 -2083.2878 -2083.2878 11904.078 -11904.078 - 1480 1807.3084 -2083.283 -2083.283 11797.261 -11797.261 - 1490 1750.4004 -2079.5205 -2079.5205 12103.929 -12103.929 - 1500 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5 -Loop time of 0.404239 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1400 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5 - 1410 1862.2011 -2082.6116 -2082.6116 13879.33 -13879.33 - 1420 1850.4127 -2081.4124 -2081.4124 13534.06 -13534.06 - 1430 1798.6982 -2077.6455 -2077.6455 13422.583 -13422.583 - 1440 1845.9989 -2080.4286 -2080.4286 13746.467 -13746.467 - 1450 1906.4945 -2084.1305 -2084.1305 14400.739 -14400.739 - 1460 1888.6219 -2082.7918 -2082.7918 14196.206 -14196.206 - 1470 1863.8249 -2081.1143 -2081.1143 14470.026 -14470.026 - 1480 1896.4747 -2083.342 -2083.342 14564.107 -14564.107 - 1490 1840.0294 -2079.7889 -2079.7889 15217.99 -15217.99 - 1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999 -Loop time of 0.411172 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999 - 1520 1857.0723 -2213.2604 -2213.2604 9362.185 -9362.185 -Loop time of 0.0970201 on 1 procs for 20 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999 - 1510 1862.6554 -2081.858 -2081.858 13573.264 -13573.264 - 1520 1832.9218 -2080.309 -2080.309 12402.702 -12402.702 - 1530 1785.3092 -2077.6036 -2077.6036 11814.149 -11814.149 - 1540 1825.9059 -2080.7261 -2080.7261 11770.252 -11770.252 - 1550 1795.8155 -2079.2124 -2079.2124 13174.86 -13174.86 - 1560 1744.7307 -2076.2845 -2076.2845 13250.941 -13250.941 - 1570 1794.5229 -2079.9675 -2079.9675 12122.881 -12122.881 - 1580 1797.9896 -2080.5822 -2080.5822 11926.482 -11926.482 - 1590 1775.9043 -2079.5023 -2079.5023 12677.412 -12677.412 - 1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106 -Loop time of 0.408911 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106 - 1621 1832.3086 -2213.3137 -2213.3137 9196.559 -9196.559 -Loop time of 0.0975041 on 1 procs for 21 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106 - 1610 1880.4604 -2087.2026 -2087.2026 15086.696 -15086.696 - 1620 1786.0535 -2081.4694 -2081.4694 14896.103 -14896.103 - 1630 1836.272 -2085.2962 -2085.2962 13775.173 -13775.173 - 1640 1892.5825 -2089.5967 -2089.5967 13148.608 -13148.608 - 1650 1771.3954 -2082.266 -2082.266 13180.554 -13180.554 - 1660 1722.0245 -2079.6093 -2079.6093 13182.384 -13182.384 - 1670 1827.7886 -2087.1366 -2087.1366 12746.428 -12746.428 - 1680 1789.6814 -2085.1909 -2085.1909 13160.817 -13160.817 - 1690 1721.5672 -2081.2173 -2081.2173 14170.727 -14170.727 - 1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737 -Loop time of 0.406368 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737 - 1717 1844.2249 -2213.2611 -2213.2611 9275.9867 -9275.9867 -Loop time of 0.080898 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1700 1844.2249 -2087.6647 -2087.6647 12738.882 -12738.882 - 1710 1814.5475 -2086.2123 -2086.2123 14107.726 -14107.726 - 1720 1773.1656 -2084.0002 -2084.0002 14449.417 -14449.417 - 1730 1834.0635 -2088.5249 -2088.5249 13597.224 -13597.224 - 1740 1865.1657 -2091.147 -2091.147 12703.147 -12703.147 - 1750 1773.8268 -2085.7417 -2085.7417 12346.629 -12346.629 - 1760 1749.9529 -2084.7483 -2084.7483 12323.265 -12323.265 - 1770 1763.6027 -2086.1766 -2086.1766 11974.478 -11974.478 - 1780 1724.2073 -2084.0301 -2084.0301 11865.223 -11865.223 - 1790 1797.6762 -2089.2757 -2089.2757 11445.896 -11445.896 - 1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887 -Loop time of 0.407208 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887 - 1816 1779.8767 -2213.2303 -2213.2303 8829.5454 -8829.5454 -Loop time of 0.0715559 on 1 procs for 16 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1800 1779.8767 -2086.3241 -2086.3241 14199.449 -14199.449 - 1810 1963.5412 -2098.9207 -2098.9207 13956.106 -13956.106 - 1820 1753.2743 -2085.643 -2085.643 15049.903 -15049.903 - 1830 1761.817 -2086.7699 -2086.7699 13908.44 -13908.44 - 1840 1821.9139 -2091.283 -2091.283 11939.624 -11939.624 - 1850 1609.9437 -2077.7938 -2077.7938 11999.742 -11999.742 - 1860 1576.119 -2075.8191 -2075.8191 11623.222 -11623.222 - 1870 1760.9032 -2088.0697 -2088.0697 10214.742 -10214.742 - 1880 1625.1319 -2079.027 -2079.027 11759.632 -11759.632 - 1890 1706.1163 -2084.1255 -2084.1255 13505.074 -13505.074 - 1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891 -Loop time of 0.409337 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891 - 1917 2028.3849 -2213.2753 -2213.2753 10540.806 -10540.806 -Loop time of 0.0757649 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891 - 1910 1710.5601 -2078.3574 -2078.3574 12757.803 -12757.803 - 1920 1835.7195 -2080.3835 -2080.3835 13164.925 -13164.925 - 1930 1898.9488 -2086.6346 -2086.6346 12737.979 -12737.979 - 1940 1821.2008 -2087.8239 -2087.8239 11845.85 -11845.85 - 1950 1747.4523 -2084.1487 -2084.1487 10859.973 -10859.973 - 1960 1837.3402 -2086.3748 -2086.3748 11955.123 -11955.123 - 1970 1800.5442 -2086.1944 -2086.1944 11390.897 -11390.897 - 1980 1781.0658 -2084.7277 -2084.7277 11612.595 -11612.595 - 1990 1888.7735 -2090.3722 -2090.3722 12064.74 -12064.74 - 2000 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716 -Loop time of 0.407705 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 1900 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716 - 1910 1745.4216 -2086.4038 -2086.4038 11788.462 -11788.462 - 1920 1750.1793 -2086.453 -2086.453 12053.602 -12053.602 - 1930 1744.5431 -2085.7408 -2085.7408 12066.016 -12066.016 - 1940 1741.0435 -2085.0883 -2085.0883 11478.678 -11478.678 - 1950 1794.5224 -2088.1241 -2088.1241 10863.736 -10863.736 - 1960 1758.7026 -2085.2218 -2085.2218 11203.404 -11203.404 - 1970 1768.7224 -2085.3092 -2085.3092 11657.077 -11657.077 - 1980 1811.3753 -2087.4961 -2087.4961 11091.279 -11091.279 - 1990 1747.8981 -2082.6727 -2082.6727 11548.445 -11548.445 - 2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481 -Loop time of 0.407647 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481 - 2019 1755.9915 -2213.3066 -2213.3066 8674.2556 -8674.2556 -Loop time of 0.089658 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481 - 2010 1761.1094 -2082.1317 -2082.1317 11084.246 -11084.246 - 2020 1744.6823 -2080.26 -2080.26 11524.056 -11524.056 - 2030 1808.8206 -2083.6502 -2083.6502 11971.904 -11971.904 - 2040 1829.9048 -2084.1883 -2084.1883 12142.306 -12142.306 - 2050 1836.4413 -2083.8244 -2083.8244 12001.056 -12001.056 - 2060 1781.8854 -2079.486 -2079.486 11768.476 -11768.476 - 2070 1794.7673 -2079.6173 -2079.6173 12166.543 -12166.543 - 2080 1873.1739 -2084.0683 -2084.0683 12126.602 -12126.602 - 2090 1821.6532 -2080.0204 -2080.0204 12255.663 -12255.663 - 2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78 -Loop time of 0.409856 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78 - 2119 1802.2063 -2213.2929 -2213.2929 8991.4741 -8991.4741 -Loop time of 0.0743029 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2100 1802.2063 -2082.9637 -2082.9637 11520.819 -11520.819 - 2110 1793.1593 -2081.8009 -2081.8009 11125.958 -11125.958 - 2120 1754.5303 -2078.6831 -2078.6831 11793.164 -11793.164 - 2130 1786.5596 -2080.1874 -2080.1874 11778.309 -11778.309 - 2140 1817.4038 -2081.5833 -2081.5833 12754.803 -12754.803 - 2150 1860.3499 -2083.7984 -2083.7984 13352.499 -13352.499 - 2160 1855.8568 -2082.9459 -2082.9459 13288.364 -13288.364 - 2170 1842.645 -2081.6082 -2081.6082 12420.723 -12420.723 - 2180 1798.1901 -2078.2551 -2078.2551 12701.879 -12701.879 - 2190 1850.2207 -2081.2903 -2081.2903 12735.397 -12735.397 - 2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582 -Loop time of 0.40881 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582 - 2219 1855.7827 -2213.3068 -2213.3068 9361.4835 -9361.4835 -Loop time of 0.0855231 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582 - 2210 1695.2731 -2082.804 -2082.804 12630.321 -12630.321 - 2220 1800.3325 -2082.439 -2082.439 12850.891 -12850.891 - 2230 1770.4518 -2080.0844 -2080.0844 12724.119 -12724.119 - 2240 1806.8299 -2080.0756 -2080.0756 12814.992 -12814.992 - 2250 1912.2973 -2087.0341 -2087.0341 13273.364 -13273.364 - 2260 1741.8142 -2082.7771 -2082.7771 11373.1 -11373.1 - 2270 1791.5148 -2081.7326 -2081.7326 11674.374 -11674.374 - 2280 1809.6684 -2081.8344 -2081.8344 12620.287 -12620.287 - 2290 1801.0314 -2081.3547 -2081.3547 12248.713 -12248.713 - 2300 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637 -Loop time of 0.409151 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2200 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637 - 2210 1852.3889 -2083.6639 -2083.6639 13257.91 -13257.91 - 2220 1861.8897 -2083.7723 -2083.7723 13370.054 -13370.054 - 2230 1788.0538 -2078.4361 -2078.4361 13998.855 -13998.855 - 2240 1794.212 -2078.3662 -2078.3662 13775.655 -13775.655 - 2250 1866.778 -2082.65 -2082.65 13506.462 -13506.462 - 2260 1839.2432 -2080.3603 -2080.3603 13172.468 -13172.468 - 2270 1839.9435 -2079.9745 -2079.9745 14361.753 -14361.753 - 2280 1887.7781 -2082.7306 -2082.7306 14552.554 -14552.554 - 2290 1925.7098 -2084.9175 -2084.9175 14519.907 -14519.907 - 2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913 -Loop time of 0.409067 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913 - 2319 1916.0079 -2213.2993 -2213.2993 9773.1171 -9773.1171 -Loop time of 0.0894969 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2300 1916.0079 -2088.3257 -2088.3257 13764.179 -13764.179 - 2310 1814.5886 -2081.586 -2081.586 14763.224 -14763.224 - 2320 1875.0182 -2085.6036 -2085.6036 14365.334 -14365.334 - 2330 1859.2579 -2084.6751 -2084.6751 13654.954 -13654.954 - 2340 1774.0363 -2079.2509 -2079.2509 12594.742 -12594.742 - 2350 1753.4548 -2078.1016 -2078.1016 12122.001 -12122.001 - 2360 1688.1782 -2073.9515 -2073.9515 10903.365 -10903.365 - 2370 1699.8238 -2074.7632 -2074.7632 10769.884 -10769.884 - 2380 1806.129 -2081.7078 -2081.7078 11357.625 -11357.625 - 2390 1837.812 -2083.7012 -2083.7012 13519.308 -13519.308 - 2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439 -Loop time of 0.411544 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439 - 2417 1826.2652 -2213.3092 -2213.3092 9155.6156 -9155.6156 -Loop time of 0.0703421 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439 - 2410 1765.7942 -2081.0768 -2081.0768 12933.963 -12933.963 - 2420 1824.4274 -2082.5842 -2082.5842 13311.919 -13311.919 - 2430 1880.4116 -2087.8123 -2087.8123 12328.175 -12328.175 - 2440 1720.9864 -2082.5145 -2082.5145 12731.77 -12731.77 - 2450 1806.7242 -2082.7946 -2082.7946 12945.304 -12945.304 - 2460 1831.3683 -2084.6693 -2084.6693 13773.335 -13773.335 - 2470 1818.9364 -2085.7078 -2085.7078 13027.028 -13027.028 - 2480 1822.7531 -2086.9924 -2086.9924 12394.215 -12394.215 - 2490 1776.8696 -2085.2206 -2085.2206 12737.989 -12737.989 - 2500 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663 -Loop time of 0.406191 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2400 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663 - 2410 1786.5123 -2083.7928 -2083.7928 12797.716 -12797.716 - 2420 1780.159 -2083.1059 -2083.1059 13333.963 -13333.963 - 2430 1765.7236 -2081.8298 -2081.8298 13096.054 -13096.054 - 2440 1746.165 -2080.1478 -2080.1478 12767.858 -12767.858 - 2450 1827.0178 -2084.9985 -2084.9985 12818.323 -12818.323 - 2460 1848.5558 -2085.9208 -2085.9208 12742.955 -12742.955 - 2470 1705.6862 -2076.0101 -2076.0101 13465.144 -13465.144 - 2480 1755.6215 -2078.7318 -2078.7318 12536.565 -12536.565 - 2490 1899.8246 -2087.5597 -2087.5597 12201.591 -12201.591 - 2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504 -Loop time of 0.408345 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504 - 2519 1793.6778 -2213.2913 -2213.2913 8942.3029 -8942.3029 -Loop time of 0.085089 on 1 procs for 19 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2500 1793.6778 -2085.5282 -2085.5282 13329.786 -13329.786 - 2510 1813.0407 -2086.1987 -2086.1987 13104.609 -13104.609 - 2520 1787.2892 -2083.8682 -2083.8682 13292.371 -13292.371 - 2530 1809.8629 -2084.7137 -2084.7137 12551.343 -12551.343 - 2540 1805.5762 -2083.7605 -2083.7605 13063.749 -13063.749 - 2550 1793.2104 -2082.2809 -2082.2809 12744.592 -12744.592 - 2560 1770.3168 -2080.0819 -2080.0819 11764.673 -11764.673 - 2570 1790.0827 -2080.6602 -2080.6602 11962.803 -11962.803 - 2580 1819.1303 -2081.8151 -2081.8151 12532.765 -12532.765 - 2590 1824.7175 -2081.4349 -2081.4349 13202.784 -13202.784 - 2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382 -Loop time of 0.406173 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382 - 2618 1825.2987 -2213.3059 -2213.3059 9150.7731 -9150.7731 -Loop time of 0.0768468 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382 - 2610 1784.9821 -2080.6813 -2080.6813 12985.059 -12985.059 - 2620 1843.7523 -2082.8626 -2082.8626 12889.055 -12889.055 - 2630 1800.4269 -2082.209 -2082.209 13818.476 -13818.476 - 2640 1839.5397 -2084.1465 -2084.1465 13399.821 -13399.821 - 2650 1821.0879 -2084.8907 -2084.8907 13328.045 -13328.045 - 2660 1789.0961 -2083.5551 -2083.5551 12582.728 -12582.728 - 2670 1783.3233 -2081.837 -2081.837 12501.936 -12501.936 - 2680 1951.4454 -2091.2365 -2091.2365 12332.666 -12332.666 - 2690 1713.8438 -2085.0703 -2085.0703 10952.772 -10952.772 - 2700 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432 -Loop time of 0.403806 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2600 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432 - 2610 1751.1104 -2080.7397 -2080.7397 9944.2439 -9944.2439 - 2620 1793.1869 -2082.8983 -2082.8983 10283.032 -10283.032 - 2630 1753.7841 -2079.6747 -2079.6747 9864.1828 -9864.1828 - 2640 1634.5724 -2071.1529 -2071.1529 9893.7968 -9893.7968 - 2650 1767.151 -2079.1178 -2079.1178 10547.214 -10547.214 - 2660 1871.7471 -2085.1534 -2085.1534 12009.968 -12009.968 - 2670 1821.4368 -2081.0824 -2081.0824 14019.852 -14019.852 - 2680 1871.8392 -2083.7726 -2083.7726 14367.625 -14367.625 - 2690 1959.1372 -2089.0439 -2089.0439 12166.14 -12166.14 - 2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753 -Loop time of 0.407702 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753 - 2721 1828.2882 -2213.3285 -2213.3285 9173.7894 -9173.7894 -Loop time of 0.0986738 on 1 procs for 21 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753 - 2710 1816.4004 -2079.1813 -2079.1813 11823.058 -11823.058 - 2720 1877.706 -2083.108 -2083.108 10556.298 -10556.298 - 2730 1775.5997 -2076.3317 -2076.3317 11741.929 -11741.929 - 2740 1755.1843 -2074.9343 -2074.9343 12585.733 -12585.733 - 2750 1864.4172 -2082.0747 -2082.0747 11527.238 -11527.238 - 2760 1792.1277 -2077.2833 -2077.2833 11836.835 -11836.835 - 2770 1748.8951 -2074.4154 -2074.4154 11324.664 -11324.664 - 2780 1835.5108 -2080.0744 -2080.0744 10942.566 -10942.566 - 2790 1851.8779 -2081.1448 -2081.1448 11080.974 -11080.974 - 2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968 -Loop time of 0.410337 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968 - 2818 1747.4946 -2213.2785 -2213.2785 8613.9615 -8613.9615 -Loop time of 0.0771759 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968 - 2810 1863.2903 -2081.9222 -2081.9222 12267.805 -12267.805 - 2820 1914.2959 -2085.354 -2085.354 13681.201 -13681.201 - 2830 1858.6704 -2081.8678 -2081.8678 14955.854 -14955.854 - 2840 1919.1063 -2086.1193 -2086.1193 13785.748 -13785.748 - 2850 1961.8598 -2089.3537 -2089.3537 12806.759 -12806.759 - 2860 1791.6941 -2078.6502 -2078.6502 12300.141 -12300.141 - 2870 1706.8756 -2073.4991 -2073.4991 11049.969 -11049.969 - 2880 1761.9399 -2077.4437 -2077.4437 10260.512 -10260.512 - 2890 1746.8886 -2076.6825 -2076.6825 10092.346 -10092.346 - 2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89 -Loop time of 0.406457 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89 - 2917 1672.4156 -2213.2396 -2213.2396 8097.4138 -8097.4138 -Loop time of 0.0706711 on 1 procs for 17 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89 - 2910 1777.2823 -2078.8099 -2078.8099 11179.362 -11179.362 - 2920 1855.0223 -2083.8989 -2083.8989 11882.495 -11882.495 - 2930 1822.0838 -2081.7366 -2081.7366 13823.043 -13823.043 - 2940 1895.6335 -2086.6487 -2086.6487 14884.575 -14884.575 - 2950 1981.0864 -2092.5002 -2092.5002 14084.26 -14084.26 - 2960 1845.9932 -2083.9972 -2083.9972 12386.166 -12386.166 - 2970 1761.7427 -2078.8941 -2078.8941 11938.071 -11938.071 - 2980 1795.2713 -2081.5266 -2081.5266 11328.682 -11328.682 - 2990 1732.1529 -2077.755 -2077.755 11706.457 -11706.457 - 3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414 -Loop time of 0.406952 on 1 procs for 100 steps with 511 atoms -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414 - 3018 1671.6507 -2213.2792 -2213.2792 8092.9613 -8092.9613 -Loop time of 0.0796878 on 1 procs for 18 steps with 511 atoms -Memory usage per processor = 3.58618 Mbytes -Step Temp PotEng pe Press press - 3000 1671.6507 -2080.3808 -2080.3808 12813.976 -12813.976 -Loop time of 13.0575 on 1 procs for 18 steps with 511 atoms - -PRD stats: - Dephase time (%) = 2.83595 (21.7191) - Dynamics time (%) = 8.17298 (62.5925) - Quench time (%) = 1.63057 (12.4876) - Other time (%) = 0.276808 (2.11992) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13428 ave 13428 max 13428 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13428 -Ave neighs/atom = 26.2779 -Neighbor list builds = 96 -Dangerous builds = 0 diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reax.rdx index 7f3b8c0e67..ecaf2294e7 100644 --- a/examples/reax/in.reax.rdx +++ b/examples/reax/in.reax.rdx @@ -7,6 +7,7 @@ atom_style charge read_data data.rdx # reax args: hbcut hbnewflag tripflag precision + pair_style reax 10.0 0 1 1.0e-6 pair_coeff * * ffield.reax 1 2 3 4 @@ -40,6 +41,4 @@ timestep 1.0 #dump 1 all atom 10 dump.reax.rdx dump 1 all custom 1 dump.reax.rdx id type q xs ys zs -reset_timestep 1000 - run 100 diff --git a/examples/reax/in.reaxc.rdx b/examples/reax/in.reaxc.rdx index a3b1efca55..8f5e67c591 100644 --- a/examples/reax/in.reaxc.rdx +++ b/examples/reax/in.reaxc.rdx @@ -39,5 +39,4 @@ timestep 1.0 dump 1 all atom 10 dump.reax.rdx - run 100 diff --git a/examples/reax/in.reaxc.tatb b/examples/reax/in.reaxc.tatb index b4cdcaa13e..0c959f30fe 100644 --- a/examples/reax/in.reaxc.tatb +++ b/examples/reax/in.reaxc.tatb @@ -40,7 +40,5 @@ timestep 0.0625 dump 1 all custom 100 dump.reax.tatb id type q x y z -reset_timestep 1000 - run 25 diff --git a/examples/reax/log.reax.rdx.28Mar11.linux.1 b/examples/reax/log.reax.rdx.28Mar11.linux.1 deleted file mode 100644 index e6beb3a2cc..0000000000 --- a/examples/reax/log.reax.rdx.28Mar11.linux.1 +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for RDX system -# this run is equivalent to GRASP testreax - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 processor grid - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 10.0 0 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -dump 1 all atom 10 dump.reax.rdx - -run 100 -Memory usage per processor = 2.21676 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -2047.6193 -2047.6193 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57917 0 177.96195 - 10 3.6258172 -2047.9367 -2047.7206 -299.3677 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191 - 20 3.4854377 -2048.066 -2047.8582 475.16845 -3288.1127 -47.135109 38.410455 0 64.729982 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238 - 30 2.5137626 -2047.6832 -2047.5333 -338.78448 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571 - 40 3.0282685 -2047.891 -2047.7104 30.336594 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405 - 50 1.9909741 -2047.6767 -2047.558 -711.0059 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323 - 60 3.0218387 -2047.8023 -2047.6221 885.14837 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626 - 70 3.7978262 -2048.011 -2047.7846 -398.03835 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647 - 80 3.7467427 -2047.9462 -2047.7229 225.47962 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726 - 90 2.6678279 -2047.73 -2047.571 -443.01207 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454 - 100 2.767748 -2047.8632 -2047.6981 -203.1842 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438 -Loop time of 0.487912 on 1 procs for 100 steps with 21 atoms - -Pair time (%) = 0.484811 (99.3644) -Neigh time (%) = 0.00102997 (0.211097) -Comm time (%) = 0.000718117 (0.147182) -Outpt time (%) = 0.00103259 (0.211635) -Other time (%) = 0.000320435 (0.0656747) - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1110 ave 1110 max 1110 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1110 -Ave neighs/atom = 52.8571 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.28Mar11.linux.4 b/examples/reax/log.reax.rdx.28Mar11.linux.4 deleted file mode 100644 index 03c41b27f6..0000000000 --- a/examples/reax/log.reax.rdx.28Mar11.linux.4 +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for RDX system -# this run is equivalent to GRASP testreax - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 processor grid - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 10.0 0 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -dump 1 all atom 10 dump.reax.rdx - -run 100 -Memory usage per processor = 2.43838 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -2047.6191 -2047.6191 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57915 0 177.9621 - 10 3.6258172 -2047.9367 -2047.7206 -299.36779 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191 - 20 3.4854376 -2048.066 -2047.8582 475.16825 -3288.1127 -47.135109 38.410455 0 64.729981 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238 - 30 2.5137626 -2047.6832 -2047.5333 -338.78457 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571 - 40 3.0282685 -2047.891 -2047.7104 30.336595 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405 - 50 1.9909741 -2047.6767 -2047.558 -711.00594 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323 - 60 3.0218388 -2047.8023 -2047.6221 885.1484 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716179 1332.8811 -253.48777 0 179.20626 - 70 3.797826 -2048.011 -2047.7846 -398.03857 -3284.608 -48.012567 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647 - 80 3.7467426 -2047.9462 -2047.7229 225.47933 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726 - 90 2.6678279 -2047.73 -2047.571 -443.01212 -3285.3945 -48.014399 38.024282 0 64.621005 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454 - 100 2.767748 -2047.8632 -2047.6981 -203.18448 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438 -Loop time of 0.379835 on 4 procs for 100 steps with 21 atoms - -Pair time (%) = 0.260089 (68.4743) -Neigh time (%) = 0.000309467 (0.0814741) -Comm time (%) = 0.117555 (30.9489) -Outpt time (%) = 0.00158453 (0.417162) -Other time (%) = 0.000297129 (0.0782258) - -Nlocal: 5.25 ave 14 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 433 max 282 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 305 ave 784 max 0 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 1220 -Ave neighs/atom = 58.0952 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.28Mar11.linux.1 b/examples/reax/log.reax.tatb.28Mar11.linux.1 deleted file mode 100644 index 6d1ee18db7..0000000000 --- a/examples/reax/log.reax.tatb.28Mar11.linux.1 +++ /dev/null @@ -1,97 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for TATB system -# this run is equivalent to GRASP testtatb - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 processor grid - 384 atoms - -# N.B. to match reax/c, set hbnewflag = 1 -# reax args: hbcut hbnewflag tripflag precision -#pair_style reax 10.0 1 1 1.0e-6 -pair_style reax 10.0 0 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 1 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -dump 1 all custom 100 dump.reax.tatb id type q x y z - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Memory usage per processor = 6.71068 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6163 - 1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547 - 2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1947 0 4321.4587 - 3 13.798172 -44993.225 -44977.472 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.603 0 4322.6325 - 4 24.486471 -45005.44 -44977.485 361762.17 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6643 0 4324.4241 - 5 38.17262 -45021.065 -44977.486 367944.35 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1551 0 4326.5837 - 6 54.814793 -45040.072 -44977.492 375525.24 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2602 0 4329.2785 - 7 74.361854 -45062.565 -44977.67 384488.11 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9043 0 4332.4333 - 8 96.753115 -45088.134 -44977.676 394820.42 -66006.012 70.856555 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1781 0 4336.151 - 9 121.91206 -45116.369 -44977.188 406680.23 -66036.769 87.771045 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9824 0 4340.3188 - 10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3928 0 4345.02 - 11 180.18901 -45182.93 -44977.217 433126.48 -66109.859 128.51815 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3936 0 4350.2365 - 12 213.10176 -45220.695 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94885 -3653.2385 -442.47944 -521.6355 25269.085 -6441.9987 0 4355.9833 - 13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2213 0 4362.2746 - 14 285.77131 -45303.579 -44977.328 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0633 0 4369.1114 - 15 325.13312 -45348.554 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5342 0 4376.504 - 16 366.14805 -45395.422 -44977.409 493592.8 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6447 0 4384.466 - 17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3973 0 4392.998 - 18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7905 0 4402.1013 - 19 494.65084 -45542.336 -44977.618 473698.75 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8237 0 4411.777 - 20 537.15237 -45590.95 -44977.71 445393.53 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4576 0 4421.9908 - 21 578.07544 -45637.77 -44977.81 403759.01 -66698.344 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7434 0 4432.792 - 22 616.45505 -45681.683 -44977.907 349235.79 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6381 0 4444.143 - 23 651.3754 -45721.629 -44977.987 284158.55 -66840.508 578.34297 651.92981 0 1923.441 5.1243532 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0384 0 4455.9487 - 24 682.06338 -45756.048 -44977.37 211816.13 -66909.459 627.03832 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6570.0032 0 4468.2687 - 25 708.05182 -45785.744 -44977.396 138937.29 -66976.018 675.86582 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4413 0 4481.0194 -Loop time of 8.51769 on 1 procs for 25 steps with 384 atoms - -Pair time (%) = 8.43445 (99.0227) -Neigh time (%) = 0.0736611 (0.864802) -Comm time (%) = 0.00435424 (0.05112) -Outpt time (%) = 0.00265884 (0.0312156) -Other time (%) = 0.00256538 (0.0301183) - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286819 ave 286819 max 286819 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286819 -Ave neighs/atom = 746.924 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.28Mar11.linux.4 b/examples/reax/log.reax.tatb.28Mar11.linux.4 deleted file mode 100644 index f91d53d0ce..0000000000 --- a/examples/reax/log.reax.tatb.28Mar11.linux.4 +++ /dev/null @@ -1,97 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for TATB system -# this run is equivalent to GRASP testtatb - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 processor grid - 384 atoms - -# N.B. to match reax/c, set hbnewflag = 1 -# reax args: hbcut hbnewflag tripflag precision -#pair_style reax 10.0 1 1 1.0e-6 -pair_style reax 10.0 0 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 1 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -dump 1 all custom 100 dump.reax.tatb id type q x y z - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Memory usage per processor = 3.32015 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -44977.461 -44977.461 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.617 - 1 1.5362502 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547 - 2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1946 0 4321.4586 - 3 13.798172 -44993.222 -44977.469 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6018 0 4322.6343 - 4 24.486472 -45005.435 -44977.48 361762.2 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6504 0 4324.4149 - 5 38.17262 -45021.065 -44977.485 367944.29 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1788 0 4326.6082 - 6 54.814793 -45040.077 -44977.498 375525.32 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2291 0 4329.2422 - 7 74.361855 -45062.564 -44977.668 384488.1 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9069 0 4332.4373 - 8 96.753116 -45088.134 -44977.676 394820.42 -66006.012 70.856556 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1802 0 4336.1534 - 9 121.91207 -45116.368 -44977.187 406680.22 -66036.769 87.771046 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9915 0 4340.3289 - 10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3929 0 4345.02 - 11 180.18901 -45182.929 -44977.217 433126.49 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3961 0 4350.2395 - 12 213.10176 -45220.694 -44977.407 447323.76 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6442.0014 0 4355.9864 - 13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2199 0 4362.2727 - 14 285.77131 -45303.579 -44977.328 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0638 0 4369.1122 - 15 325.13312 -45348.553 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5366 0 4376.507 - 16 366.14805 -45395.423 -44977.41 493592.79 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6459 0 4384.4667 - 17 408.43184 -45443.753 -44977.466 495609.05 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3961 0 4392.9961 - 18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7901 0 4402.101 - 19 494.65084 -45542.336 -44977.618 473698.76 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8236 0 4411.7772 - 20 537.15237 -45590.952 -44977.712 445393.41 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4882 0 4422.0193 - 21 578.07545 -45637.772 -44977.812 403758.92 -66698.343 482.89588 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7678 0 4432.8145 - 22 616.45506 -45681.684 -44977.908 349235.77 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6396 0 4444.1437 - 23 651.3754 -45721.629 -44977.987 284158.54 -66840.508 578.34296 651.92981 0 1923.441 5.1243532 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0397 0 4455.9499 - 24 682.06338 -45756.048 -44977.37 211816.12 -66909.459 627.0383 654.45076 0 1923.9682 5.0492644 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6570.0032 0 4468.2687 - 25 708.05182 -45785.744 -44977.396 138937.27 -66976.018 675.8658 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4428 0 4481.0208 -Loop time of 3.80064 on 4 procs for 25 steps with 384 atoms - -Pair time (%) = 3.66354 (96.3927) -Neigh time (%) = 0.015378 (0.404616) -Comm time (%) = 0.115007 (3.026) -Outpt time (%) = 0.00477654 (0.125677) -Other time (%) = 0.00193667 (0.0509566) - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79731 ave 79731 max 79731 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 318924 -Ave neighs/atom = 830.531 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.rdx.28Mar11.linux.1 b/examples/reax/log.reaxc.rdx.28Mar11.linux.1 deleted file mode 100644 index f20f712e17..0000000000 --- a/examples/reax/log.reaxc.rdx.28Mar11.linux.1 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 processor grid - 21 atoms - -pair_style reax/c NULL -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -dump 1 all atom 10 dump.reax.rdx - - -run 100 -Memory usage per processor = 3.36981 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -2047.6192 -2047.6192 1411.6048 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57913 0 177.96199 - 10 3.6250736 -2047.8374 -2047.6213 -299.29829 -3286.7576 -47.570891 38.391844 0 64.071067 0 -49.560102 0 -12.514521 -10.341012 1331.2323 -253.18314 0 178.39472 - 20 3.4851571 -2047.9794 -2047.7716 475.17197 -3288.1123 -47.134466 38.410333 0 64.729744 0 -49.370824 0 -11.882234 -10.574848 1330.3468 -251.64146 0 177.24987 - 30 2.5132567 -2047.7703 -2047.6205 -340.58027 -3285.523 -48.991839 38.019629 0 66.457341 0 -49.559781 0 -13.100438 -9.9781313 1329.2274 -251.73025 0 177.40868 - 40 3.0231887 -2047.9594 -2047.7792 21.728411 -3289.2578 -47.147539 38.279854 0 66.537166 0 -49.390313 0 -11.6525 -10.56356 1329.2707 -250.10062 0 176.06519 - 50 1.9906598 -2047.738 -2047.6193 -714.50458 -3287.2232 -47.871166 38.207263 0 66.115847 0 -49.56157 0 -12.880112 -10.303605 1329.9751 -251.47558 0 177.279 - 60 3.0207109 -2047.8057 -2047.6256 877.2639 -3291.9702 -45.868802 38.789231 0 65.02199 0 -49.476446 0 -12.119869 -10.715776 1332.8195 -253.50063 0 179.21528 - 70 3.7979763 -2048.0143 -2047.7879 -407.82326 -3284.4648 -48.020744 38.534103 0 63.022018 0 -49.542838 0 -12.774295 -10.465479 1330.3966 -254.29918 0 179.60038 - 80 3.7164236 -2047.8611 -2047.6396 221.03512 -3288.6584 -46.999283 38.381573 0 63.615121 0 -49.422688 0 -11.69681 -10.432279 1331.9642 -252.4304 0 177.81787 - 90 2.6655277 -2047.8079 -2047.649 -449.31726 -3285.2633 -48.012893 38.024005 0 64.608023 0 -49.343114 0 -12.394096 -10.291743 1329.3837 -249.55674 0 175.0383 - 100 2.7731297 -2047.8848 -2047.7195 -235.96703 -3287.2628 -47.364058 38.017426 0 64.838565 0 -49.418531 0 -11.4724 -10.400455 1329.4667 -249.32512 0 175.03591 -Loop time of 0.407478 on 1 procs for 100 steps with 21 atoms - -Pair time (%) = 0.392693 (96.3715) -Neigh time (%) = 0.00102925 (0.252591) -Comm time (%) = 0.000811338 (0.199112) -Outpt time (%) = 0.00113606 (0.278804) -Other time (%) = 0.0118086 (2.89798) - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1110 ave 1110 max 1110 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1110 -Ave neighs/atom = 52.8571 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.rdx.28Mar11.linux.4 b/examples/reax/log.reaxc.rdx.28Mar11.linux.4 deleted file mode 100644 index 0e1acecd31..0000000000 --- a/examples/reax/log.reaxc.rdx.28Mar11.linux.4 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 processor grid - 21 atoms - -pair_style reax/c NULL -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -dump 1 all atom 10 dump.reax.rdx - - -run 100 -Memory usage per processor = 3.59354 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -2047.6192 -2047.6192 1411.6051 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57908 0 177.96194 - 10 3.6250763 -2047.8374 -2047.6213 -299.29961 -3286.7577 -47.57089 38.391844 0 64.071067 0 -49.560102 0 -12.51452 -10.341012 1331.2323 -253.18355 0 178.39513 - 20 3.4851601 -2047.9794 -2047.7716 475.177 -3288.1123 -47.134472 38.41033 0 64.729741 0 -49.370823 0 -11.882238 -10.574847 1330.3468 -251.63834 0 177.24676 - 30 2.5132495 -2047.7703 -2047.6205 -340.63105 -3285.5228 -48.991899 38.019618 0 66.457328 0 -49.559778 0 -13.100481 -9.978123 1329.2273 -251.73049 0 177.40891 - 40 3.023138 -2047.9594 -2047.7792 21.784283 -3289.2581 -47.147492 38.279854 0 66.537192 0 -49.390312 0 -11.652463 -10.563564 1329.2709 -250.09804 0 176.06263 - 50 1.9906916 -2047.738 -2047.6193 -714.56736 -3287.2232 -47.871142 38.207258 0 66.115853 0 -49.561569 0 -12.880106 -10.303609 1329.9751 -251.48521 0 177.28861 - 60 3.0206107 -2047.8057 -2047.6256 877.20269 -3291.9699 -45.868864 38.789238 0 65.021972 0 -49.47644 0 -12.119943 -10.715773 1332.8194 -253.49682 0 179.2115 - 70 3.7979962 -2048.0143 -2047.7879 -407.75626 -3284.4655 -48.020621 38.534097 0 63.022067 0 -49.542848 0 -12.774213 -10.465487 1330.397 -254.29981 0 179.601 - 80 3.7164021 -2047.8611 -2047.6396 221.00835 -3288.6585 -46.999348 38.381591 0 63.615194 0 -49.422685 0 -11.696925 -10.432272 1331.9643 -252.4348 0 177.82228 - 90 2.665471 -2047.8079 -2047.649 -449.13886 -3285.2639 -48.012876 38.024028 0 64.608075 0 -49.343141 0 -12.394068 -10.291728 1329.3842 -249.55681 0 175.03837 - 100 2.7731596 -2047.8849 -2047.7195 -235.89478 -3287.263 -47.364049 38.01747 0 64.838635 0 -49.418528 0 -11.4725 -10.400464 1329.4669 -249.33027 0 175.04104 -Loop time of 0.334878 on 4 procs for 100 steps with 21 atoms - -Pair time (%) = 0.197596 (59.0055) -Neigh time (%) = 0.00030601 (0.0913796) -Comm time (%) = 0.0738816 (22.0622) -Outpt time (%) = 0.00190711 (0.569494) -Other time (%) = 0.0611869 (18.2714) - -Nlocal: 5.25 ave 14 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 433 max 282 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 305 ave 784 max 0 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 1220 -Ave neighs/atom = 58.0952 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.tatb.28Mar11.linux.1 b/examples/reax/log.reaxc.tatb.28Mar11.linux.1 deleted file mode 100644 index b43e5d2cff..0000000000 --- a/examples/reax/log.reaxc.tatb.28Mar11.linux.1 +++ /dev/null @@ -1,95 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for TATB system -# this run is equivalent to reax/in.reax.tatb, -# if hbnewflag = 1 in in.reax.tatb - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 processor grid - 384 atoms - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 1 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -dump 1 all custom 100 dump.reax.tatb id type q x y z - -run 25 -Memory usage per processor = 8.50974 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153 - 1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5056 0 4320.8291 - 2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704 - 3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423 - 4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303 - 5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567 - 6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3358 - 7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1756 0 4331.1645 - 8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.205 0 4334.4649 - 9 189.37675 -47623.461 -47407.259 313657.41 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.8092 0 4338.2435 - 10 231.43585 -47671.519 -47407.301 328587.17 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9967 0 4342.5091 - 11 276.83946 -47723.386 -47407.332 344707.8 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7664 0 4347.2608 - 12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1491 0 4352.5299 - 13 376.251 -47836.96 -47407.413 378838.09 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1773 0 4358.3497 - 14 429.43119 -47897.722 -47407.462 395422.84 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8651 0 4364.7349 - 15 484.29024 -47960.407 -47407.517 410219.58 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2191 0 4371.6932 - 16 540.2724 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2439 0 4379.2305 - 17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9679 0 4387.3767 - 18 652.97945 -48153.246 -47407.772 426139.97 -66665.188 662.84851 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3876 0 4396.1305 - 19 708.14773 -48216.32 -47407.863 414483.78 -66753.439 743.33762 630.33041 0 1972.545 5.2638935 -338.21442 -6581.929 -436.93886 -525.76007 25166.493 -6503.4824 0 4405.4739 - 20 761.31746 -48277.121 -47407.962 390656.82 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.3219 0 4415.4797 - 21 811.48466 -48334.789 -47408.357 353426.75 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9504 0 4426.1956 - 22 857.60828 -48386.919 -47407.831 302318.23 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.2235 0 4437.4824 - 23 898.73557 -48433.1 -47407.059 240278.93 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.0936 0 4449.2976 - 24 934.08594 -48471.379 -47404.979 169550.94 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.585 0 4461.6712 - 25 963.21978 -48503.674 -47404.014 97838.921 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7234 0 4474.6354 -Loop time of 6.66767 on 1 procs for 25 steps with 384 atoms - -Pair time (%) = 5.98506 (89.7624) -Neigh time (%) = 0.0735049 (1.10241) -Comm time (%) = 0.00389314 (0.0583882) -Outpt time (%) = 0.00265288 (0.0397872) -Other time (%) = 0.602559 (9.03701) - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286932 ave 286932 max 286932 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286932 -Ave neighs/atom = 747.219 -Neighbor list builds = 5 -Dangerous builds = 0 - diff --git a/examples/reax/log.reaxc.tatb.28Mar11.linux.4 b/examples/reax/log.reaxc.tatb.28Mar11.linux.4 deleted file mode 100644 index bbe6d7af86..0000000000 --- a/examples/reax/log.reaxc.tatb.28Mar11.linux.4 +++ /dev/null @@ -1,95 +0,0 @@ -LAMMPS (27 Mar 2011) -# REAX potential for TATB system -# this run is equivalent to reax/in.reax.tatb, -# if hbnewflag = 1 in in.reax.tatb - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 processor grid - 384 atoms - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 1 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -dump 1 all custom 100 dump.reax.tatb id type q x y z - -run 25 -Memory usage per processor = 4.61908 Mbytes -Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq - 0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153 - 1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5055 0 4320.8291 - 2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704 - 3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423 - 4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303 - 5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567 - 6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3359 - 7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1756 0 4331.1645 - 8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.205 0 4334.4649 - 9 189.37675 -47623.461 -47407.259 313657.41 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.8092 0 4338.2435 - 10 231.43585 -47671.519 -47407.301 328587.17 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9967 0 4342.5091 - 11 276.83946 -47723.386 -47407.332 344707.8 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7664 0 4347.2608 - 12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1491 0 4352.53 - 13 376.251 -47836.96 -47407.413 378838.09 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1773 0 4358.3497 - 14 429.43119 -47897.722 -47407.462 395422.84 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8649 0 4364.7347 - 15 484.29024 -47960.407 -47407.517 410219.58 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2189 0 4371.693 - 16 540.2724 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2438 0 4379.2303 - 17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9679 0 4387.3767 - 18 652.97945 -48153.246 -47407.772 426139.97 -66665.188 662.84851 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3878 0 4396.1308 - 19 708.14773 -48216.32 -47407.863 414483.79 -66753.439 743.33762 630.33041 0 1972.545 5.2638935 -338.21442 -6581.929 -436.93886 -525.76007 25166.493 -6503.4796 0 4405.4711 - 20 761.31746 -48277.121 -47407.962 390656.81 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.324 0 4415.4817 - 21 811.48467 -48334.789 -47408.357 353426.71 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9624 0 4426.2076 - 22 857.6083 -48386.919 -47407.831 302318.24 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.2161 0 4437.4749 - 23 898.73559 -48433.1 -47407.059 240278.97 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.0807 0 4449.2846 - 24 934.08595 -48471.379 -47404.979 169551.02 -67208.178 1184.2454 641.36027 0 1969.9934 5.0360099 -287.69859 -6835.3943 -430.80657 -528.78009 25126.757 -6569.5606 0 4461.647 - 25 963.21978 -48503.674 -47404.014 97838.939 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.712 0 4474.6241 -Loop time of 3.35783 on 4 procs for 25 steps with 384 atoms - -Pair time (%) = 2.92392 (87.0778) -Neigh time (%) = 0.0153629 (0.457525) -Comm time (%) = 0.106456 (3.1704) -Outpt time (%) = 0.00500518 (0.14906) -Other time (%) = 0.30708 (9.14518) - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79756 ave 79756 max 79756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 319024 -Ave neighs/atom = 830.792 -Neighbor list builds = 5 -Dangerous builds = 0 - diff --git a/examples/rigid/log.rigid.28Mar11.linux.1 b/examples/rigid/log.rigid.28Mar11.linux.1 deleted file mode 100644 index 92bc437469..0000000000 --- a/examples/rigid/log.rigid.28Mar11.linux.1 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (27 Mar 2011) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 10 18 -9 atoms in group clump2 -group clump3 id <> 19 27 -9 atoms in group clump3 -group clump4 id <> 28 36 -9 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 46 54 -9 atoms in group clump6 -group clump7 id <> 55 63 -9 atoms in group clump7 -group clump8 id <> 64 72 -9 atoms in group clump8 -group clump9 id <> 73 81 -9 atoms in group clump9 - -fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -9 rigid bodies with 81 atoms - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.86288 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 115.29439 5235.9179 0 5272.2142 -2.7403788 - 50 14910.685 571.71558 0 5265.82 32.006171 - 100 16298.442 136.66184 0 5267.653 16.444229 - 150 16682.606 17.490511 0 5269.4219 14.900344 - 200 16733.929 1.372872 0 5269.4617 14.569267 - 250 16738.853 -0.15252816 0 5269.4864 14.496404 - 300 16738.588 -0.055171335 0 5269.5002 14.496025 - 350 16738.492 -0.017444677 0 5269.5077 14.496446 - 400 16738.464 -0.0060102023 0 5269.5104 14.496618 - 450 16738.455 -0.0012713351 0 5269.5124 14.496701 - 500 16738.455 -0.00081068621 0 5269.5128 14.496709 - 550 16738.455 -0.00083203497 0 5269.5129 14.496707 - 600 16738.455 -0.00058355356 0 5269.5131 14.496709 - 650 16738.455 -0.00047226704 0 5269.5131 14.496708 - 700 16738.455 0 0 5269.5136 14.496713 - 750 16738.455 0 0 5269.5136 14.49671 - 800 16738.455 0 0 5269.5137 14.496709 - 850 16738.455 0 0 5269.5137 14.49671 - 900 16738.456 0 0 5269.5138 14.496713 - 950 16738.462 -0.0035323872 0 5269.5122 14.496671 - 1000 16738.586 -0.051135144 0 5269.5036 14.496229 - 1050 16737.358 0.32995057 0 5269.4981 14.525763 - 1100 16737.892 0.16210246 0 5269.4984 14.531983 - 1150 16738.703 -0.089235095 0 5269.5025 14.509899 - 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 - 1250 16738.456 0 0 5269.514 14.510704 - 1300 16738.457 0 0 5269.5141 14.510701 - 1350 16738.457 0 0 5269.5141 14.510699 - 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 - 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 - 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 - 1550 16738.457 0 0 5269.5143 14.51071 - 1600 16738.457 0 0 5269.5144 14.510712 - 1650 16738.457 0 0 5269.5144 14.510712 - 1700 16738.458 0 0 5269.5144 14.51071 - 1750 16738.458 0 0 5269.5145 14.510708 - 1800 16738.458 0 0 5269.5145 14.510706 - 1850 16738.458 0 0 5269.5146 14.510705 - 1900 16738.458 0 0 5269.5146 14.510706 - 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 - 2000 16738.491 -0.013255268 0 5269.5117 14.510532 - 2050 16738.556 -0.0365811 0 5269.5087 14.51029 - 2100 16738.633 -0.063209659 0 5269.5065 14.510219 - 2150 16738.607 -0.05601761 0 5269.5055 14.510231 - 2200 16738.557 -0.038423032 0 5269.5072 14.510404 - 2250 16738.515 -0.023709918 0 5269.5088 14.510539 - 2300 16738.489 -0.013249035 0 5269.5111 14.510621 - 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 - 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 - 2450 16738.464 -0.0023259756 0 5269.514 14.510746 - 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 - 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722862e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 - 2700 16738.761 -0.10614946 0 5269.5038 14.499584 - 2750 16733.973 1.4038179 0 5269.5064 14.598107 - 2800 16738.585 -0.046813448 0 5269.5076 14.511073 - 2850 16738.487 -0.012558719 0 5269.5111 14.510111 - 2900 16738.465 -0.0026252725 0 5269.514 14.510277 - 2950 16738.476 -0.0082220764 0 5269.512 14.510223 - 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 - 3100 16653.226 26.818761 0 5269.5009 14.496764 - 3150 16739.351 -0.30690375 0 5269.4886 13.643904 - 3200 16733.238 1.6025328 0 5269.4737 12.016934 - 3250 16734.374 1.2554428 0 5269.4841 11.963561 - 3300 16732.156 1.9585967 0 5269.4893 12.234024 - 3350 16738.655 -0.079693236 0 5269.497 12.092757 - 3400 16738.543 -0.042215005 0 5269.4991 12.092809 - 3450 16738.591 -0.059327511 0 5269.4972 12.092536 - 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 - 3600 16734.939 1.0821936 0 5269.4891 12.173591 - 3650 16738.808 -0.13663195 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 - 3750 16737.731 0.20706557 0 5269.4927 12.061948 - 3800 16738.578 -0.05582043 0 5269.4965 12.035665 - 3850 16738.471 -0.016307928 0 5269.5024 12.035302 - 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 - 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 - 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 - 4050 16738.437 0 0 5269.5078 12.035454 - 4100 16738.437 0 0 5269.508 12.035435 - 4150 16738.438 0 0 5269.5081 12.035426 - 4200 16738.438 0 0 5269.5083 12.035432 - 4250 16738.439 0 0 5269.5085 12.035447 - 4300 16738.439 0 0 5269.5086 12.035463 - 4350 16738.44 0 0 5269.5087 12.035474 - 4400 16738.44 0 0 5269.5088 12.035478 - 4450 16738.44 0 0 5269.5089 12.035474 - 4500 16738.44 0 0 5269.509 12.035462 - 4550 16738.441 0 0 5269.5092 12.035449 - 4600 16738.441 0 0 5269.5093 12.035445 - 4650 16738.442 0 0 5269.5095 12.035451 - 4700 16738.442 0 0 5269.5096 12.03546 - 4750 16738.443 0 0 5269.5097 12.035465 - 4800 16738.443 0 0 5269.5098 12.035466 - 4850 16738.443 0 0 5269.51 12.035463 - 4900 16738.444 0 0 5269.5101 12.035456 - 4950 16738.444 0 0 5269.5102 12.035447 - 5000 16738.445 0 0 5269.5104 12.03544 - 5050 16738.445 0 0 5269.5105 12.035442 - 5100 16738.446 0 0 5269.5107 12.035455 - 5150 16738.446 0 0 5269.5108 12.03547 - 5200 16738.446 0 0 5269.5109 12.035479 - 5250 16738.447 0 0 5269.511 12.035479 - 5300 16738.447 0 0 5269.5111 12.03547 - 5350 16738.447 0 0 5269.5112 12.035454 - 5400 16738.448 0 0 5269.5113 12.035434 - 5450 16738.448 0 0 5269.5115 12.03542 - 5500 16738.449 0 0 5269.5117 12.035422 - 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 - 5600 16738.51 -0.021618357 0 5269.5092 12.035106 - 5650 16738.622 -0.059214788 0 5269.507 12.035694 - 5700 16395.28 108.06942 0 5269.5463 24.369038 - 5750 16738.544 -0.033973429 0 5269.5077 12.011261 - 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 - 5850 16738.451 0 0 5269.5123 12.011709 - 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 - 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 - 6000 16738.452 0 0 5269.5128 12.011688 - 6050 16738.453 0 0 5269.513 12.011702 - 6100 16738.453 0 0 5269.5131 12.011716 - 6150 16738.454 0 0 5269.5132 12.011725 - 6200 16738.454 0 0 5269.5133 12.011728 - 6250 16738.454 0 0 5269.5134 12.011723 - 6300 16738.455 0 0 5269.5135 12.011712 - 6350 16738.455 0 0 5269.5137 12.0117 - 6400 16738.456 0 0 5269.5138 12.011697 - 6450 16738.456 0 0 5269.514 12.011704 - 6500 16738.456 0 0 5269.5141 12.011714 - 6550 16738.457 0 0 5269.5142 12.011719 - 6600 16738.457 0 0 5269.5143 12.011718 - 6650 16738.458 0 0 5269.5144 12.011713 - 6700 16738.458 0 0 5269.5146 12.011705 - 6750 16738.459 0 0 5269.5147 12.011696 - 6800 16738.459 0 0 5269.5149 12.01169 - 6850 16738.46 0 0 5269.515 12.011695 - 6900 16738.46 0 0 5269.5152 12.01171 - 6950 16738.46 0 0 5269.5153 12.011726 - 7000 16738.461 0 0 5269.5154 12.011736 - 7050 16738.461 0 0 5269.5155 12.011737 - 7100 16738.461 0 0 5269.5155 12.011728 - 7150 16738.461 0 0 5269.5156 12.011712 - 7200 16738.462 0 0 5269.5158 12.011691 - 7250 16738.463 0 0 5269.516 12.011676 - 7300 16738.463 0 0 5269.5162 12.011677 - 7350 16738.464 0 0 5269.5164 12.011693 - 7400 16738.464 0 0 5269.5165 12.011713 - 7450 16738.465 0 0 5269.5166 12.011729 - 7500 16738.465 0 0 5269.5167 12.011736 - 7550 16738.465 0 0 5269.5168 12.011734 - 7600 16738.465 0 0 5269.5168 12.011722 - 7650 16738.466 0 0 5269.517 12.011704 - 7700 16738.466 0 0 5269.5171 12.011687 - 7750 16738.467 0 0 5269.5173 12.011681 - 7800 16738.467 0 0 5269.5175 12.011687 - 7850 16738.468 0 0 5269.5176 12.0117 - 7900 16738.468 0 0 5269.5178 12.011712 - 7950 16738.469 0 0 5269.5179 12.011721 - 8000 16738.469 0 0 5269.518 12.011724 - 8050 16738.469 0 0 5269.5181 12.01172 - 8100 16738.47 0 0 5269.5182 12.011709 - 8150 16738.47 0 0 5269.5183 12.0117 - 8200 16738.47 0 0 5269.5185 12.0117 - 8250 16738.471 0 0 5269.5186 12.011709 - 8300 16738.471 0 0 5269.5187 12.011719 - 8350 16738.472 0 0 5269.5189 12.011723 - 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690661 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 - 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 - 8600 16738.474 -0.00076532814 0 5269.5189 12.011681 - 8650 16738.474 0 0 5269.5197 12.011699 - 8700 16738.475 0 0 5269.5199 12.011715 - 8750 16738.475 0 0 5269.52 12.011732 - 8800 16738.475 0 0 5269.52 12.011743 - 8850 16738.476 0 0 5269.5201 12.011744 - 8900 16738.476 0 0 5269.5202 12.011735 - 8950 16738.476 0 0 5269.5203 12.011719 - 9000 16738.477 0 0 5269.5205 12.011698 - 9050 16738.477 0 0 5269.5206 12.011683 - 9100 16738.478 0 0 5269.5208 12.011684 - 9150 16738.479 0 0 5269.521 12.011701 - 9200 16738.479 0 0 5269.5212 12.011722 - 9250 16738.479 0 0 5269.5213 12.011738 - 9300 16738.48 0 0 5269.5214 12.011746 - 9350 16738.48 0 0 5269.5214 12.011744 - 9400 16738.48 0 0 5269.5215 12.011732 - 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.0003765244 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 - 9600 16738.549 -0.026814371 0 5269.5163 12.011415 - 9650 16738.765 -0.10191524 0 5269.5092 12.011013 - 9700 16735.041 1.0589895 0 5269.4979 12.062708 - 9750 16738.013 0.13550073 0 5269.5101 11.407245 - 9800 16738.512 -0.011620328 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270555 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984581 0 5269.5242 11.395084 - 9950 16738.49 0 0 5269.5245 11.395076 - 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.240772 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.0153747 (6.38557) -Neigh time (%) = 0.0424147 (17.6161) -Comm time (%) = 0.0163877 (6.80631) -Outpt time (%) = 0.0295906 (12.2899) -Other time (%) = 0.137004 (56.9021) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 84 ave 84 max 84 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 998 -Dangerous builds = 997 diff --git a/examples/rigid/log.rigid.28Mar11.linux.4 b/examples/rigid/log.rigid.28Mar11.linux.4 deleted file mode 100644 index 03cd49fa1b..0000000000 --- a/examples/rigid/log.rigid.28Mar11.linux.4 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (27 Mar 2011) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 10 18 -9 atoms in group clump2 -group clump3 id <> 19 27 -9 atoms in group clump3 -group clump4 id <> 28 36 -9 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 46 54 -9 atoms in group clump6 -group clump7 id <> 55 63 -9 atoms in group clump7 -group clump8 id <> 64 72 -9 atoms in group clump8 -group clump9 id <> 73 81 -9 atoms in group clump9 - -fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -9 rigid bodies with 81 atoms - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.82479 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 115.29439 5235.9179 0 5272.2142 -2.7403788 - 50 14910.685 571.71558 0 5265.82 32.006171 - 100 16298.442 136.66184 0 5267.653 16.444229 - 150 16682.606 17.490511 0 5269.4219 14.900344 - 200 16733.929 1.372872 0 5269.4617 14.569267 - 250 16738.853 -0.15252816 0 5269.4864 14.496404 - 300 16738.588 -0.055171335 0 5269.5002 14.496025 - 350 16738.492 -0.017444677 0 5269.5077 14.496446 - 400 16738.464 -0.0060102023 0 5269.5104 14.496618 - 450 16738.455 -0.0012713351 0 5269.5124 14.496701 - 500 16738.455 -0.00081068621 0 5269.5128 14.496709 - 550 16738.455 -0.00083203497 0 5269.5129 14.496707 - 600 16738.455 -0.00058355356 0 5269.5131 14.496709 - 650 16738.455 -0.00047226704 0 5269.5131 14.496708 - 700 16738.455 0 0 5269.5136 14.496713 - 750 16738.455 0 0 5269.5136 14.49671 - 800 16738.455 0 0 5269.5137 14.496709 - 850 16738.455 0 0 5269.5137 14.49671 - 900 16738.456 0 0 5269.5138 14.496713 - 950 16738.462 -0.0035323872 0 5269.5122 14.496671 - 1000 16738.586 -0.051135144 0 5269.5036 14.496229 - 1050 16737.358 0.32995057 0 5269.4981 14.525763 - 1100 16737.892 0.16210246 0 5269.4984 14.531983 - 1150 16738.703 -0.089235095 0 5269.5025 14.509899 - 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 - 1250 16738.456 0 0 5269.514 14.510704 - 1300 16738.457 0 0 5269.5141 14.510701 - 1350 16738.457 0 0 5269.5141 14.510699 - 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 - 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 - 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 - 1550 16738.457 0 0 5269.5143 14.51071 - 1600 16738.457 0 0 5269.5144 14.510712 - 1650 16738.457 0 0 5269.5144 14.510712 - 1700 16738.458 0 0 5269.5144 14.51071 - 1750 16738.458 0 0 5269.5145 14.510708 - 1800 16738.458 0 0 5269.5145 14.510706 - 1850 16738.458 0 0 5269.5146 14.510705 - 1900 16738.458 0 0 5269.5146 14.510706 - 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 - 2000 16738.491 -0.013255268 0 5269.5117 14.510532 - 2050 16738.556 -0.0365811 0 5269.5087 14.51029 - 2100 16738.633 -0.063209659 0 5269.5065 14.510219 - 2150 16738.607 -0.05601761 0 5269.5055 14.510231 - 2200 16738.557 -0.038423032 0 5269.5072 14.510404 - 2250 16738.515 -0.023709918 0 5269.5088 14.510539 - 2300 16738.489 -0.013249035 0 5269.5111 14.510621 - 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 - 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 - 2450 16738.464 -0.0023259756 0 5269.514 14.510746 - 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 - 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722858e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 - 2700 16738.761 -0.10614946 0 5269.5038 14.499584 - 2750 16733.973 1.4038179 0 5269.5064 14.598107 - 2800 16738.585 -0.046813448 0 5269.5076 14.511073 - 2850 16738.487 -0.012558719 0 5269.5111 14.510111 - 2900 16738.465 -0.0026252725 0 5269.514 14.510277 - 2950 16738.476 -0.0082220764 0 5269.512 14.510223 - 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 - 3100 16653.226 26.818761 0 5269.5009 14.496764 - 3150 16739.351 -0.30690375 0 5269.4886 13.643904 - 3200 16733.238 1.6025328 0 5269.4737 12.016934 - 3250 16734.374 1.2554428 0 5269.4841 11.963561 - 3300 16732.156 1.9585967 0 5269.4893 12.234024 - 3350 16738.655 -0.079693236 0 5269.497 12.092757 - 3400 16738.543 -0.042215005 0 5269.4991 12.092809 - 3450 16738.591 -0.059327511 0 5269.4972 12.092536 - 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 - 3600 16734.939 1.0821936 0 5269.4891 12.173591 - 3650 16738.808 -0.13663195 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 - 3750 16737.731 0.20706557 0 5269.4927 12.061948 - 3800 16738.578 -0.05582043 0 5269.4965 12.035665 - 3850 16738.471 -0.016307928 0 5269.5024 12.035302 - 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 - 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 - 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 - 4050 16738.437 0 0 5269.5078 12.035454 - 4100 16738.437 0 0 5269.508 12.035435 - 4150 16738.438 0 0 5269.5081 12.035426 - 4200 16738.438 0 0 5269.5083 12.035432 - 4250 16738.439 0 0 5269.5085 12.035447 - 4300 16738.439 0 0 5269.5086 12.035463 - 4350 16738.44 0 0 5269.5087 12.035474 - 4400 16738.44 0 0 5269.5088 12.035478 - 4450 16738.44 0 0 5269.5089 12.035474 - 4500 16738.44 0 0 5269.509 12.035462 - 4550 16738.441 0 0 5269.5092 12.035449 - 4600 16738.441 0 0 5269.5093 12.035445 - 4650 16738.442 0 0 5269.5095 12.035451 - 4700 16738.442 0 0 5269.5096 12.03546 - 4750 16738.443 0 0 5269.5097 12.035465 - 4800 16738.443 0 0 5269.5098 12.035466 - 4850 16738.443 0 0 5269.51 12.035463 - 4900 16738.444 0 0 5269.5101 12.035456 - 4950 16738.444 0 0 5269.5102 12.035447 - 5000 16738.445 0 0 5269.5104 12.03544 - 5050 16738.445 0 0 5269.5105 12.035442 - 5100 16738.446 0 0 5269.5107 12.035455 - 5150 16738.446 0 0 5269.5108 12.03547 - 5200 16738.446 0 0 5269.5109 12.035479 - 5250 16738.447 0 0 5269.511 12.035479 - 5300 16738.447 0 0 5269.5111 12.03547 - 5350 16738.447 0 0 5269.5112 12.035454 - 5400 16738.448 0 0 5269.5113 12.035434 - 5450 16738.448 0 0 5269.5115 12.03542 - 5500 16738.449 0 0 5269.5117 12.035422 - 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 - 5600 16738.51 -0.021618357 0 5269.5092 12.035106 - 5650 16738.622 -0.059214788 0 5269.507 12.035694 - 5700 16395.28 108.06942 0 5269.5463 24.369038 - 5750 16738.544 -0.033973429 0 5269.5077 12.011261 - 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 - 5850 16738.451 0 0 5269.5123 12.011709 - 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 - 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 - 6000 16738.452 0 0 5269.5128 12.011688 - 6050 16738.453 0 0 5269.513 12.011702 - 6100 16738.453 0 0 5269.5131 12.011716 - 6150 16738.454 0 0 5269.5132 12.011725 - 6200 16738.454 0 0 5269.5133 12.011728 - 6250 16738.454 0 0 5269.5134 12.011723 - 6300 16738.455 0 0 5269.5135 12.011712 - 6350 16738.455 0 0 5269.5137 12.0117 - 6400 16738.456 0 0 5269.5138 12.011697 - 6450 16738.456 0 0 5269.514 12.011704 - 6500 16738.456 0 0 5269.5141 12.011714 - 6550 16738.457 0 0 5269.5142 12.011719 - 6600 16738.457 0 0 5269.5143 12.011718 - 6650 16738.458 0 0 5269.5144 12.011713 - 6700 16738.458 0 0 5269.5146 12.011705 - 6750 16738.459 0 0 5269.5147 12.011696 - 6800 16738.459 0 0 5269.5149 12.01169 - 6850 16738.46 0 0 5269.515 12.011695 - 6900 16738.46 0 0 5269.5152 12.01171 - 6950 16738.46 0 0 5269.5153 12.011726 - 7000 16738.461 0 0 5269.5154 12.011736 - 7050 16738.461 0 0 5269.5155 12.011737 - 7100 16738.461 0 0 5269.5155 12.011728 - 7150 16738.461 0 0 5269.5156 12.011712 - 7200 16738.462 0 0 5269.5158 12.011691 - 7250 16738.463 0 0 5269.516 12.011676 - 7300 16738.463 0 0 5269.5162 12.011677 - 7350 16738.464 0 0 5269.5164 12.011693 - 7400 16738.464 0 0 5269.5165 12.011713 - 7450 16738.465 0 0 5269.5166 12.011729 - 7500 16738.465 0 0 5269.5167 12.011736 - 7550 16738.465 0 0 5269.5168 12.011734 - 7600 16738.465 0 0 5269.5168 12.011722 - 7650 16738.466 0 0 5269.517 12.011704 - 7700 16738.466 0 0 5269.5171 12.011687 - 7750 16738.467 0 0 5269.5173 12.011681 - 7800 16738.467 0 0 5269.5175 12.011687 - 7850 16738.468 0 0 5269.5176 12.0117 - 7900 16738.468 0 0 5269.5178 12.011712 - 7950 16738.469 0 0 5269.5179 12.011721 - 8000 16738.469 0 0 5269.518 12.011724 - 8050 16738.469 0 0 5269.5181 12.01172 - 8100 16738.47 0 0 5269.5182 12.011709 - 8150 16738.47 0 0 5269.5183 12.0117 - 8200 16738.47 0 0 5269.5185 12.0117 - 8250 16738.471 0 0 5269.5186 12.011709 - 8300 16738.471 0 0 5269.5187 12.011719 - 8350 16738.472 0 0 5269.5189 12.011723 - 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690661 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 - 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 - 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 - 8650 16738.474 0 0 5269.5197 12.011699 - 8700 16738.475 0 0 5269.5199 12.011715 - 8750 16738.475 0 0 5269.52 12.011732 - 8800 16738.475 0 0 5269.52 12.011743 - 8850 16738.476 0 0 5269.5201 12.011744 - 8900 16738.476 0 0 5269.5202 12.011735 - 8950 16738.476 0 0 5269.5203 12.011719 - 9000 16738.477 0 0 5269.5205 12.011698 - 9050 16738.477 0 0 5269.5206 12.011683 - 9100 16738.478 0 0 5269.5208 12.011684 - 9150 16738.479 0 0 5269.521 12.011701 - 9200 16738.479 0 0 5269.5212 12.011722 - 9250 16738.479 0 0 5269.5213 12.011738 - 9300 16738.48 0 0 5269.5214 12.011746 - 9350 16738.48 0 0 5269.5214 12.011744 - 9400 16738.48 0 0 5269.5215 12.011732 - 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.0003765244 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 - 9600 16738.549 -0.026814371 0 5269.5163 12.011415 - 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589894 0 5269.4979 12.062708 - 9750 16738.013 0.13550078 0 5269.5101 11.407245 - 9800 16738.512 -0.011620328 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270552 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984578 0 5269.5242 11.395084 - 9950 16738.49 0 0 5269.5245 11.395076 - 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.374086 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.00579989 (1.55042) -Neigh time (%) = 0.0136012 (3.63585) -Comm time (%) = 0.171026 (45.7184) -Outpt time (%) = 0.0344212 (9.20142) -Other time (%) = 0.149238 (39.894) - -Nlocal: 20.25 ave 38 max 3 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 27.25 ave 48 max 13 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 998 -Dangerous builds = 997 diff --git a/examples/rigid/log.rigid.poems.28Mar11.linux.1 b/examples/rigid/log.rigid.poems.28Mar11.linux.1 deleted file mode 100644 index 12b4d5c370..0000000000 --- a/examples/rigid/log.rigid.poems.28Mar11.linux.1 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (27 Mar 2011) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.9398 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384278 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699139 - 1200 21815.003 45.317413 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064079 - 1300 20780.781 217.36508 0 3680.8286 6.0538613 - 1350 20558.971 254.36484 0 3680.8601 -3.6773928 - 1400 21485.029 99.812897 0 3680.6511 -16.185475 - 1450 21771.107 52.159622 0 3680.6775 -2.4756668 - 1500 21520.948 93.50391 0 3680.3286 2.1023576 - 1550 21351.418 121.68135 0 3680.2511 5.5159926 - 1600 20778.805 216.92181 0 3680.0559 15.089192 - 1650 21477.637 100.21848 0 3679.8247 -1.1045589 - 1700 18501.336 596.47967 0 3680.0357 -15.679718 - 1750 18563.641 587.34804 0 3681.2882 33.532242 - 1800 19110.182 494.82394 0 3679.8543 18.024056 - 1850 21364.187 119.23612 0 3679.9339 2.5290785 - 1900 20146.615 322.15055 0 3679.9197 5.7314455 - 1950 20692.672 231.25319 0 3680.0319 4.2977815 - 2000 20943.904 189.11228 0 3679.7629 -22.6447 - 2050 19667.984 401.84213 0 3679.8394 3.6248494 - 2100 20280.339 299.77895 0 3679.8354 7.480669 - 2150 19181.64 483.55835 0 3680.4983 22.624694 - 2200 21300.479 130.65196 0 3680.7318 4.7093384 - 2250 20486.287 266.74857 0 3681.1297 -8.6495123 - 2300 18651.575 572.50504 0 3681.1009 -5.261082 - 2350 21514.238 95.495372 0 3681.2017 -9.3698609 - 2400 21465.082 103.76223 0 3681.2758 -29.530492 - 2450 20102.547 331.8625 0 3682.2869 35.630207 - 2500 20766.689 221.28369 0 3682.3986 -12.4229 - 2550 20456.257 272.87511 0 3682.2513 -22.515235 - 2600 21464.354 104.88637 0 3682.2788 -10.110008 - 2650 20885.777 201.39511 0 3682.358 5.0268371 - 2700 18576.387 586.63809 0 3682.7026 22.269183 - 2750 21023.584 178.26789 0 3682.1985 -8.8172166 - 2800 21363.884 121.51908 0 3682.1664 -6.913586 - 2850 17264.155 805.16849 0 3682.5276 29.921611 - 2900 19751.146 390.19286 0 3682.0506 8.8575471 - 2950 21171.167 153.48579 0 3682.0136 1.9171651 - 3000 18698.646 565.2524 0 3681.6934 -16.611709 - 3050 19756.096 389.49951 0 3682.1822 0.79771573 - 3100 20716.934 229.53125 0 3682.3536 18.675629 - 3150 21107.033 164.26375 0 3682.1026 6.292817 - 3200 21194.557 149.62327 0 3682.0495 0.40762301 - 3250 19019.061 511.83944 0 3681.683 -1.0191767 - 3300 19904.232 364.91979 0 3682.2917 1.580824 - 3350 19383.048 452.00672 0 3682.5146 8.9939778 - 3400 18629.871 577.12591 0 3682.1044 19.393397 - 3450 20366.419 287.55662 0 3681.9598 6.7676479 - 3500 20957.937 189.21014 0 3682.1996 9.17515 - 3550 21807.252 47.635006 0 3682.1771 2.2490841 - 3600 21690.617 67.029898 0 3682.1327 -1.4725416 - 3650 21600.202 82.085085 0 3682.1188 -3.9470263 - 3700 19902.074 365.09934 0 3682.1117 3.5789954 - 3750 20669.825 237.14074 0 3682.1116 -7.992071 - 3800 20226.287 311.40404 0 3682.4519 -11.829103 - 3850 20713.814 230.18758 0 3682.4899 -11.37713 - 3900 19621.738 411.85323 0 3682.1428 -0.86016858 - 3950 20828.921 210.87742 0 3682.3643 -1.7978283 - 4000 21734.525 60.230547 0 3682.6513 3.0013342 - 4050 19859.621 371.8688 0 3681.8056 19.53421 - 4100 20748.845 224.82927 0 3682.9701 -0.67873587 - 4150 19578.269 420.02964 0 3683.0745 4.448634 - 4200 19142.314 492.92862 0 3683.3143 7.5300212 - 4250 20189.963 318.02141 0 3683.0152 2.2489634 - 4300 20569.793 254.7842 0 3683.0831 2.014004 - 4350 21505.248 99.029749 0 3683.2377 -1.8448103 - 4400 21795.012 50.799563 0 3683.3016 -3.3446933 - 4450 21630.638 78.27653 0 3683.3829 0.97935456 - 4500 20485.622 268.77758 0 3683.0479 9.0931688 - 4550 21328.202 128.77982 0 3683.4802 6.9392514 - 4600 20425.456 279.4671 0 3683.7097 14.657178 - 4650 21734.316 61.575892 0 3683.9619 -6.1228621 - 4700 20377.517 287.77871 0 3684.0315 -10.350636 - 4750 21765.762 56.481378 0 3684.1084 -13.686961 - 4800 21064.967 173.07588 0 3683.9038 -3.5246286 - 4850 21496.739 100.96272 0 3683.7525 3.4134893 - 4900 21387.734 118.85944 0 3683.4818 2.7545377 - 4950 21606.598 82.305575 0 3683.4052 2.7661083 - 5000 20813.389 211.50552 0 3680.4037 -1.99709 - 5050 21258.837 140.0257 0 3683.1652 -4.6011608 - 5100 18840.1 543.32464 0 3683.3413 31.178048 - 5150 22005.655 16.168882 0 3683.778 -4.3729594 - 5200 20808.086 215.87951 0 3683.8939 7.4410336 - 5250 18679.669 570.83153 0 3684.1098 14.191478 - 5300 19753.173 391.94671 0 3684.1422 -8.5241508 - 5350 21608.313 82.705694 0 3684.0912 -3.6094817 - 5400 21488.174 102.68409 0 3684.0464 4.2600964 - 5450 17518.356 764.26875 0 3683.9947 -0.12243804 - 5500 21696.071 68.069788 0 3684.0816 -1.5476526 - 5550 18502.148 599.7684 0 3683.4597 37.379976 - 5600 18128.267 662.17376 0 3683.5516 16.554047 - 5650 18537.13 594.3189 0 3683.8406 12.05774 - 5700 20851.723 208.91824 0 3684.2053 -4.3830301 - 5750 20941.372 194.08984 0 3684.3185 -0.1943864 - 5800 20194.472 318.72727 0 3684.4726 5.154744 - 5850 20856.188 208.56814 0 3684.5994 3.2314482 - 5900 21125.245 164.07233 0 3684.9465 -0.33002911 - 5950 20138.458 328.54345 0 3684.9532 10.557313 - 6000 20981.486 188.51066 0 3685.4249 -9.0163197 - 6050 20822.112 215.14903 0 3685.5011 -18.139995 - 6100 20076.859 339.70008 0 3685.8432 -3.0307257 - 6150 19953.615 360.46342 0 3686.066 8.3344429 - 6200 20903.384 202.40101 0 3686.2984 -0.39424049 - 6250 21134.826 163.89116 0 3686.3621 -4.1668704 - 6300 21258.213 143.90658 0 3686.9422 -7.391516 - 6350 20373.797 291.10416 0 3686.7369 -14.895748 - 6400 19051.752 510.8571 0 3686.1491 -0.078518196 - 6450 19649.32 412.61991 0 3687.5065 -1.5921483 - 6500 20142.923 330.66911 0 3687.8229 6.8022912 - 6550 19574.327 424.60137 0 3686.9891 11.82743 - 6600 16105.355 1002.7817 0 3687.0076 17.558797 - 6650 21537.744 97.953562 0 3687.5775 2.735191 - 6700 16808.381 887.46461 0 3688.8614 -9.3638392 - 6750 16391.199 958.16942 0 3690.0359 24.040757 - 6800 19891.18 371.95843 0 3687.1551 -25.326616 - 6850 19344.505 464.12314 0 3688.2073 -16.88882 - 6900 21489.989 106.09106 0 3687.7559 -2.7741331 - 6950 19023.694 517.19865 0 3687.8143 12.795625 - 7000 21072.663 175.47912 0 3687.5897 -4.6260178 - 7050 19697.946 404.85665 0 3687.8476 0.96426982 - 7100 20684.854 240.16243 0 3687.638 -6.9283531 - 7150 20888.947 205.87412 0 3687.3653 2.4592293 - 7200 20709.233 235.52341 0 3687.0622 1.8850608 - 7250 20644.676 246.05983 0 3686.8391 -1.9432958 - 7300 19940.501 363.58269 0 3686.9996 8.7916219 - 7350 20904.854 202.70884 0 3686.8511 1.1932912 - 7400 19794.615 388.44762 0 3687.5502 4.2494869 - 7450 20398.713 287.96541 0 3687.7509 1.9565661 - 7500 14969.907 1195.4664 0 3690.451 61.49775 - 7550 20048.243 346.41733 0 3687.7911 8.8637262 - 7600 13724.843 1400.6649 0 3688.1386 -28.102927 - 7650 17323.581 800.37606 0 3687.6396 17.015401 - 7700 20781.624 224.2726 0 3687.8767 2.5260419 - 7750 19629.33 416.31516 0 3687.8702 18.39744 - 7800 20804.173 220.99571 0 3688.3579 11.409891 - 7850 20756.856 228.60421 0 3688.0803 -33.84006 - 7900 21716.444 68.965593 0 3688.3729 -12.291272 - 7950 19610.154 419.14133 0 3687.5002 1.7759679 - 8000 18622.409 585.42868 0 3689.1635 26.686729 - 8050 19777.369 392.63726 0 3688.8654 -22.209128 - 8100 16497.521 939.24542 0 3688.8322 -42.367659 - 8150 19446.13 444.3108 0 3685.3324 32.613169 - 8200 20411.209 286.5915 0 3688.4597 -5.2887315 - 8250 14328.544 1302.6847 0 3690.7753 15.143982 - 8300 21405.234 121.47682 0 3689.0157 -4.6378296 - 8350 15481.055 1109.2428 0 3689.4186 57.85088 - 8400 14139.682 1332.356 0 3688.9697 -0.1974486 - 8450 15623.736 1084.5594 0 3688.5155 37.668188 - 8500 18872.571 543.29677 0 3688.7253 -11.622477 - 8550 18568.346 594.15647 0 3688.8809 -0.53198127 - 8600 18857.924 546.26599 0 3689.2533 6.9976522 - 8650 20422.926 285.18311 0 3689.0041 -2.1124395 - 8700 15904.428 1038.6394 0 3689.3774 11.108432 - 8750 17585.096 758.32272 0 3689.172 -13.175342 - 8800 19561.883 429.1997 0 3689.5135 31.379344 - 8850 21083.378 174.46783 0 3688.3642 -1.405537 - 8900 21922.179 35.258703 0 3688.9551 0.92994553 - 8950 15270.836 1145.5748 0 3690.714 59.72214 - 9000 21236.73 149.52929 0 3688.9843 3.6894217 - 9050 20391.028 289.54828 0 3688.053 -12.318301 - 9100 19963.6 361.58733 0 3688.854 -1.6201635 - 9150 20852.5 213.26173 0 3688.6783 3.4781812 - 9200 17559.276 763.58389 0 3690.13 23.653055 - 9250 20719.763 235.38861 0 3688.6825 -7.2385902 - 9300 20210.461 320.16875 0 3688.5789 0.71513298 - 9350 20589.665 256.39159 0 3688.0025 11.766742 - 9400 21888.845 39.743204 0 3687.884 0.2325157 - 9450 19995.034 355.22797 0 3687.7336 -30.801824 - 9500 20562.534 260.81379 0 3687.9028 7.6818244 - 9550 20724.259 233.42976 0 3687.4729 2.5906906 - 9600 21156.272 161.92778 0 3687.9731 -3.6794578 - 9650 15407.774 1117.1504 0 3685.1127 10.296536 - 9700 20086.616 339.94203 0 3687.7114 6.85039 - 9750 21017.639 184.92766 0 3687.8675 -4.924906 - 9800 17788.545 723.17057 0 3687.928 19.866063 - 9850 21918.073 35.503859 0 3688.516 -1.9119993 - 9900 17765.237 727.83046 0 3688.7033 19.055502 - 9950 21306.635 137.72864 0 3688.8345 -5.5977574 - 10000 21575.787 92.853786 0 3688.8182 -4.0094168 -Loop time of 5.53478 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.282449 (5.10317) -Neigh time (%) = 0.124412 (2.24782) -Comm time (%) = 0.0167849 (0.303262) -Outpt time (%) = 0.0310278 (0.560597) -Other time (%) = 5.08011 (91.7852) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 56 ave 56 max 56 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 750 ave 750 max 750 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 750 -Ave neighs/atom = 9.25926 -Neighbor list builds = 990 -Dangerous builds = 927 diff --git a/examples/rigid/log.rigid.poems.28Mar11.linux.4 b/examples/rigid/log.rigid.poems.28Mar11.linux.4 deleted file mode 100644 index 4ae8b5ca38..0000000000 --- a/examples/rigid/log.rigid.poems.28Mar11.linux.4 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (27 Mar 2011) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.90125 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384277 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699149 - 1200 21815.003 45.317415 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064078 - 1300 20780.781 217.36506 0 3680.8286 6.0538616 - 1350 20558.971 254.36482 0 3680.8601 -3.6773956 - 1400 21485.029 99.812922 0 3680.6511 -16.185473 - 1450 21771.107 52.159608 0 3680.6775 -2.4756674 - 1500 21520.948 93.503928 0 3680.3286 2.1023577 - 1550 21351.418 121.68138 0 3680.2511 5.515995 - 1600 20778.805 216.92177 0 3680.0559 15.089187 - 1650 21477.638 100.21835 0 3679.8247 -1.1045756 - 1700 18501.339 596.47913 0 3680.0357 -15.679677 - 1750 18563.642 587.34787 0 3681.2882 33.532207 - 1800 19110.186 494.82333 0 3679.8543 18.024046 - 1850 21364.191 119.23538 0 3679.9339 2.5291119 - 1900 20146.628 322.14841 0 3679.9197 5.7313081 - 1950 20692.671 231.25336 0 3680.0319 4.2977737 - 2000 20943.904 189.11227 0 3679.7629 -22.645146 - 2050 19668.063 401.82894 0 3679.8394 3.6252006 - 2100 20280.448 299.76054 0 3679.8353 7.4807993 - 2150 19181.869 483.52061 0 3680.4987 22.620257 - 2200 21300.14 130.70883 0 3680.7322 4.710318 - 2250 20486.992 266.63125 0 3681.1299 -8.6453582 - 2300 18653.249 572.22692 0 3681.1018 -5.2639533 - 2350 21513.474 95.623043 0 3681.2021 -9.3615923 - 2400 21466.352 103.55115 0 3681.2765 -29.563489 - 2450 20099.92 332.30226 0 3682.2888 35.75288 - 2500 20764.233 221.69469 0 3682.4003 -12.472324 - 2550 20434.265 276.55013 0 3682.261 -22.406554 - 2600 21466.593 104.51528 0 3682.2808 -10.076416 - 2650 20808.645 214.25423 0 3682.3618 5.1518496 - 2700 18565.645 588.3715 0 3682.6457 22.26312 - 2750 20753.062 223.37556 0 3682.2193 -7.8155982 - 2800 20986.776 184.39985 0 3682.1958 -7.0608776 - 2850 16721.211 895.59298 0 3682.4615 33.619161 - 2900 19294.24 466.43871 0 3682.1454 8.0033435 - 2950 20471.71 270.09532 0 3682.047 2.5545202 - 3000 20609.248 247.27073 0 3682.1453 -1.8817723 - 3050 18576.568 586.31423 0 3682.4089 -1.7806882 - 3100 19790.767 383.54865 0 3682.0099 -6.0384293 - 3150 20941.678 191.88039 0 3682.16 4.7195299 - 3200 20187.734 317.22178 0 3681.8441 7.1381064 - 3250 19982.327 351.80543 0 3682.1932 -10.356822 - 3300 19720.165 395.60482 0 3682.299 12.415019 - 3350 20008.047 347.27468 0 3681.9491 5.0458582 - 3400 20411.522 280.16521 0 3682.0855 -7.1769483 - 3450 20046.145 341.27051 0 3682.2947 0.22584972 - 3500 17937.429 692.9726 0 3682.544 16.131523 - 3550 18771.683 553.86993 0 3682.4837 -1.5944448 - 3600 19901.288 364.81878 0 3681.7001 -24.39551 - 3650 20746.323 224.83374 0 3682.5543 -7.6981313 - 3700 21681.686 68.935986 0 3682.5503 -5.7316854 - 3750 21130.966 160.34639 0 3682.174 2.5404231 - 3800 19573.729 419.87434 0 3682.1625 10.483835 - 3850 19672.797 403.73028 0 3682.5297 7.9092657 - 3900 19429.209 444.39996 0 3682.6014 4.6871663 - 3950 18794.538 550.12554 0 3682.5485 -3.4850598 - 4000 18356.499 622.71257 0 3682.1291 21.961288 - 4050 18499.159 599.5728 0 3682.7659 9.7197804 - 4100 18893.082 533.58148 0 3682.4285 7.1537738 - 4150 18555.438 590.46012 0 3683.0331 -5.9854705 - 4200 20095.772 332.86056 0 3682.1558 6.0048046 - 4250 21395.629 117.09714 0 3683.0352 -12.849296 - 4300 20642.157 242.80387 0 3683.1634 -7.1285142 - 4350 16782.008 886.90013 0 3683.9014 59.279202 - 4400 21722.722 63.477041 0 3683.9307 -6.7708918 - 4450 21483.705 103.77396 0 3684.3914 -14.801558 - 4500 18637.223 577.90593 0 3684.1097 -5.399645 - 4550 21501.072 101.01026 0 3684.5223 -0.2687012 - 4600 21419.25 114.67746 0 3684.5525 -5.1248351 - 4650 19532.212 428.88221 0 3684.251 -13.937733 - 4700 19108.648 500.22789 0 3685.0025 0.72814013 - 4750 21304.939 134.30984 0 3685.133 -10.419682 - 4800 21011.564 183.12003 0 3685.0474 -0.21596054 - 4850 21288.378 137.28914 0 3685.3522 -3.783224 - 4900 20238.761 312.44314 0 3685.57 -0.89650269 - 4950 20973.64 190.4195 0 3686.0262 2.3977528 - 5000 20982.662 188.75492 0 3685.8652 -10.898981 - 5050 20287.196 304.79028 0 3685.9895 7.9988821 - 5100 20161.046 325.98224 0 3686.1566 11.304549 - 5150 20768.1 224.94586 0 3686.2959 -11.679983 - 5200 20550.091 261.40569 0 3686.4209 -3.8503144 - 5250 20274.307 307.08369 0 3686.1349 3.2350203 - 5300 21107.734 168.31547 0 3686.2711 -2.7299125 - 5350 21575.088 90.511714 0 3686.3597 -23.416041 - 5400 19335.208 463.98466 0 3686.5193 1.1686111 - 5450 20334.202 297.13584 0 3686.1696 7.9612042 - 5500 18596.894 586.39323 0 3685.8756 19.42362 - 5550 16402.199 953.72484 0 3687.4247 -7.6804149 - 5600 19716.462 400.17421 0 3686.2512 0.73274328 - 5650 19794.552 387.60203 0 3686.694 7.4829917 - 5700 21404.995 119.38491 0 3686.884 1.1256427 - 5750 21737.498 64.038982 0 3686.9553 0.66497166 - 5800 21196.338 153.70183 0 3686.4248 -4.0562788 - 5850 18817.877 550.28735 0 3686.6001 15.517346 - 5900 20855.92 210.47881 0 3686.4654 -6.7252193 - 5950 18187.477 655.72108 0 3686.9673 -5.840425 - 6000 21574.226 91.415225 0 3687.1196 -4.1947877 - 6050 20647.597 245.36705 0 3686.6333 -4.2710188 - 6100 20195.663 320.68953 0 3686.6333 1.9183471 - 6150 19569.943 425.30544 0 3686.9627 -2.0191803 - 6200 21009.348 185.15969 0 3686.7176 -1.5383241 - 6250 21311.107 135.08699 0 3686.9382 -8.4198399 - 6300 18617.034 583.66046 0 3686.4994 11.716969 - 6350 19818.978 382.62883 0 3685.7919 4.9679172 - 6400 21403.509 119.46416 0 3686.7156 -1.3369474 - 6450 16394.437 955.35248 0 3687.7587 22.900909 - 6500 15570.429 1095.0835 0 3690.155 -24.50813 - 6550 20905.847 202.70205 0 3687.0099 -5.4533991 - 6600 20419.664 282.65592 0 3685.9333 -1.0348411 - 6650 16008.949 1023.4924 0 3691.6506 48.451181 - 6700 18929.104 531.79459 0 3686.6452 8.487112 - 6750 20317.67 301.1228 0 3687.4011 -9.6972866 - 6800 21238.238 147.54216 0 3687.2486 -4.457873 - 6850 19469.334 441.11845 0 3686.0075 29.322933 - 6900 20880.087 207.70983 0 3687.7244 -4.1197403 - 6950 20864.561 210.00891 0 3687.4358 -9.4014401 - 7000 21701.899 70.744638 0 3687.7278 2.6762921 - 7050 18936.455 531.70563 0 3687.7815 29.134314 - 7100 21418.983 118.08942 0 3687.9199 0.64845095 - 7150 21271.75 142.65664 0 3687.9482 -6.1860835 - 7200 21584.017 90.531714 0 3687.8679 -15.915843 - 7250 20478.212 274.65055 0 3687.6858 3.5293379 - 7300 20787.975 223.07914 0 3687.7416 8.3746157 - 7350 21169.849 159.84727 0 3688.1554 4.806229 - 7400 18050.739 679.46766 0 3687.9242 0.1356599 - 7450 21759.344 61.894907 0 3688.4523 -6.0686382 - 7500 20115.323 334.36139 0 3686.9153 -3.9834726 - 7550 21513.687 103.04204 0 3688.6565 -3.6546291 - 7600 20396.612 289.44922 0 3688.8845 8.3149013 - 7650 19954.93 363.06299 0 3688.8846 6.7857536 - 7700 20579.453 259.44475 0 3689.3535 -13.300779 - 7750 21435.784 117.44734 0 3690.078 -3.5454036 - 7800 19676.963 410.82634 0 3690.3202 16.17995 - 7850 22001.763 23.427845 0 3690.3883 -3.2253193 - 7900 21367.244 128.97238 0 3690.1797 -10.139451 - 7950 21835.619 51.102569 0 3690.3723 -6.9113133 - 8000 21081.866 176.87472 0 3690.519 -3.400648 - 8050 17587.847 759.00567 0 3690.3134 42.149831 - 8100 20622.874 253.16935 0 3690.3149 -1.0529121 - 8150 18826.468 552.8081 0 3690.5528 -26.78369 - 8200 19639.531 417.23576 0 3690.491 11.18475 - 8250 18736.82 568.57113 0 3691.3744 6.4120512 - 8300 21628.735 86.117146 0 3690.9062 -15.136564 - 8350 21300.133 140.75663 0 3690.7788 -1.3028295 - 8400 20100.75 340.28553 0 3690.4105 2.3621868 - 8450 20330.628 301.64835 0 3690.0863 -6.9035421 - 8500 21379.743 126.87873 0 3690.1693 -0.67103323 - 8550 21693.455 74.592469 0 3690.1683 -6.6175553 - 8600 20824.252 219.41263 0 3690.1212 1.7682173 - 8650 20289.679 308.59538 0 3690.2085 11.354028 - 8700 21803.688 56.071063 0 3690.0191 -2.6145414 - 8750 21111.316 171.22439 0 3689.777 6.7898851 - 8800 20775.535 227.17109 0 3689.7603 9.4162984 - 8850 19043.442 515.72721 0 3689.6343 5.3736614 - 8900 21157.163 163.34868 0 3689.5426 1.4354174 - 8950 20978.891 192.95509 0 3689.437 0.96560879 - 9000 21292.787 140.85118 0 3689.6489 -8.9387525 - 9050 20239.076 316.1505 0 3689.3299 8.0442974 - 9100 19869.892 377.60414 0 3689.2529 -7.7929877 - 9150 21454.531 113.72022 0 3689.4753 -13.322839 - 9200 17967.414 695.13611 0 3689.705 5.5120587 - 9250 20511.881 271.10991 0 3689.7567 7.4880289 - 9300 19920.611 369.49427 0 3689.5961 20.373053 - 9350 20461.102 279.43877 0 3689.6224 10.339057 - 9400 20099.827 339.51057 0 3689.4817 6.7892922 - 9450 19918.317 369.41224 0 3689.1318 10.326641 - 9500 21020.607 186.56179 0 3689.9963 7.3622937 - 9550 21179.796 160.20422 0 3690.1702 -1.0782427 - 9600 21518.982 104.08914 0 3690.5861 -5.3790399 - 9650 21206.19 156.4724 0 3690.8374 1.6109043 - 9700 21452.317 115.4785 0 3690.8646 -6.2719599 - 9750 19577.709 427.73595 0 3690.6875 -5.943044 - 9800 15600.07 1090.9222 0 3690.9338 12.384319 - 9850 18256.931 647.85044 0 3690.6723 3.3325276 - 9900 20351.693 298.44268 0 3690.3914 1.2947227 - 9950 21085.505 176.1557 0 3690.4065 -6.3748251 - 10000 18801.541 557.05356 0 3690.6438 -8.7522263 -Loop time of 6.27886 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.0720805 (1.14799) -Neigh time (%) = 0.034766 (0.553699) -Comm time (%) = 0.425238 (6.77253) -Outpt time (%) = 0.666104 (10.6087) -Other time (%) = 5.08067 (80.9171) - -Nlocal: 20.25 ave 79 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 46.25 ave 68 max 12 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 181.5 ave 722 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 726 -Ave neighs/atom = 8.96296 -Neighbor list builds = 990 -Dangerous builds = 920 diff --git a/examples/rigid/log.rigid.poems2.28Mar11.linux.1 b/examples/rigid/log.rigid.poems2.28Mar11.linux.1 deleted file mode 100644 index 643535ca60..0000000000 --- a/examples/rigid/log.rigid.poems2.28Mar11.linux.1 +++ /dev/null @@ -1,310 +0,0 @@ -LAMMPS (27 Mar 2011) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -WARNING: More than one fix poems -WARNING: More than one fix poems -WARNING: One or more atoms are time integrated more than once -Memory usage per processor = 2.2859 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444672 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47584 0 3765.6103 -17.923459 - 1500 19223.688 204.15169 0 3764.0939 -1.613454 - 1550 18147.996 404.12676 0 3764.8668 8.4194769 - 1600 18615.043 317.42464 0 3764.6548 -2.328898 - 1650 20120.654 38.887941 0 3764.935 -8.7620212 - 1700 19450.906 162.98296 0 3765.0025 2.3254683 - 1750 19374.633 177.37942 0 3765.2744 8.9328782 - 1800 19424.403 167.93976 0 3765.0514 0.081237835 - 1850 17936.373 442.81943 0 3764.3699 6.6007243 - 1900 19982.597 64.405942 0 3764.8868 -2.953039 - 1950 16216.047 761.87633 0 3764.848 13.993767 - 2000 18584.36 322.1319 0 3763.68 7.1655723 - 2050 20107.967 41.025515 0 3764.723 -0.31095875 - 2100 20002.359 60.588285 0 3764.7288 -6.7919218 - 2150 16949.463 626.65155 0 3765.4411 3.5099746 - 2200 20010.951 58.808709 0 3764.5403 -10.862337 - 2250 18982.724 247.0099 0 3762.3292 -0.53785372 - 2300 18401.404 354.86011 0 3762.5276 1.0917872 - 2350 19390.477 172.95029 0 3763.7793 -3.3527625 - 2400 16082.495 786.07427 0 3764.3141 -16.195237 - 2450 18871.033 268.63511 0 3763.2709 11.187102 - 2500 19687.13 117.79738 0 3763.5622 4.3929264 - 2550 18873.431 268.30382 0 3763.3836 -5.6531376 - 2600 17014.989 612.51599 0 3763.44 6.3265978 - 2650 18779.234 286.24534 0 3763.8812 2.3814839 - 2700 19733.494 108.84054 0 3763.1912 -0.28455721 - 2750 19487.299 154.68388 0 3763.4429 -1.5938513 - 2800 18419.252 351.12627 0 3762.0988 20.847774 - 2850 18788.886 283.58089 0 3763.0043 3.0280372 - 2900 20110.801 39.005938 0 3763.2284 0.0030136934 - 2950 15582.268 877.76573 0 3763.3708 16.827059 - 3000 17927.524 442.93443 0 3762.8463 4.0702273 - 3050 19054.272 234.78929 0 3763.3582 7.6784952 - 3100 19318.656 185.86832 0 3763.3972 3.4909968 - 3150 19336.244 182.13325 0 3762.9192 -19.24283 - 3200 18983.457 247.36835 0 3762.8233 -5.7526831 - 3250 19674.232 119.66794 0 3763.0442 1.9423166 - 3300 16157.209 769.95841 0 3762.0342 2.80189 - 3350 19030.029 239.07461 0 3763.1541 7.0444034 - 3400 15352.517 920.23705 0 3763.2957 26.469475 - 3450 19113.998 223.38478 0 3763.0139 5.4622379 - 3500 15355.047 921.10005 0 3764.6272 12.744088 - 3550 18453.302 345.84221 0 3763.1203 4.3303151 - 3600 15805.132 835.73363 0 3762.6098 -19.192108 - 3650 19366.655 176.75046 0 3763.168 3.6029674 - 3700 17926.815 443.58998 0 3763.3705 6.3106911 - 3750 18145.089 402.96409 0 3763.1657 -1.4495144 - 3800 17128.054 590.66146 0 3762.5233 1.3740587 - 3850 19650.661 123.98432 0 3762.9956 -3.6403709 - 3900 13651.635 1236.4269 0 3764.5075 1.8197344 - 3950 19607.542 131.80571 0 3762.8321 -5.2300693 - 4000 15976.222 803.9711 0 3762.5308 5.8844711 - 4050 17251.262 568.38221 0 3763.0604 -27.565001 - 4100 18718.869 296.1222 0 3762.5795 0.24957933 - 4150 18981.941 247.56533 0 3762.7396 8.9334676 - 4200 18058.249 418.65815 0 3762.7784 -9.7406053 - 4250 17840.27 458.9852 0 3762.7389 -1.2566229 - 4300 16801.487 651.25038 0 3762.6368 20.311604 - 4350 19284.648 191.5548 0 3762.786 3.8849247 - 4400 18089.637 412.4593 0 3762.392 -0.16156227 - 4450 18109.553 409.19646 0 3762.8174 -6.6744782 - 4500 18559.157 325.84529 0 3762.7262 -3.7834397 - 4550 19417.817 167.1903 0 3763.0824 -1.9438809 - 4600 19940.102 70.544215 0 3763.1558 -6.5714777 - 4650 17531.219 516.03395 0 3762.5561 16.825376 - 4700 18330.28 368.15762 0 3762.6539 -5.8154827 - 4750 18059.26 418.88115 0 3763.1886 6.9154907 - 4800 18230.172 387.09769 0 3763.0554 -5.8764301 - 4850 15352.316 920.35111 0 3763.3726 -14.150721 - 4900 17901.178 447.18401 0 3762.217 12.995669 - 4950 17096.795 596.75363 0 3762.8268 6.9584988 - 5000 18233.348 386.97511 0 3763.521 -8.6953829 - 5050 19238.643 200.76564 0 3763.4773 -0.95923788 - 5100 18851.592 272.21836 0 3763.2539 6.6015785 - 5150 17618.203 500.9924 0 3763.6226 6.4089848 - 5200 19510.809 150.29265 0 3763.4053 -1.138488 - 5250 17991.038 431.73878 0 3763.4124 0.9206177 - 5300 16496.992 709.42568 0 3764.4241 8.328767 - 5350 16683.15 674.66196 0 3764.1342 -12.119189 - 5400 19197.624 208.27759 0 3763.3932 1.8895925 - 5450 16776.936 656.25236 0 3763.0923 8.3324322 - 5500 18314.437 372.39317 0 3763.9556 0.87158511 - 5550 18678.675 304.31808 0 3763.3319 8.1494425 - 5600 18772.959 286.93218 0 3763.406 -1.3023432 - 5650 15494.947 894.36223 0 3763.7968 -10.336527 - 5700 18507.481 336.45923 0 3763.7704 -3.8746687 - 5750 17082.667 600.40729 0 3763.8641 42.148906 - 5800 19845.873 88.449333 0 3763.611 1.7380604 - 5850 17992.679 431.95872 0 3763.9363 -12.928704 - 5900 19680.707 119.00911 0 3763.5844 -0.79613571 - 5950 19914.393 75.816066 0 3763.6667 5.5342994 - 6000 19142.271 218.80112 0 3763.6661 7.4018805 - 6050 17025.724 611.14107 0 3764.053 -6.1043602 - 6100 18966.612 250.76138 0 3763.0969 1.1322144 - 6150 17451.81 531.32734 0 3763.144 -6.5894955 - 6200 16334.478 739.3296 0 3764.233 -27.518822 - 6250 18790.228 283.56338 0 3763.2353 -7.8911412 - 6300 18163.654 399.45237 0 3763.092 -0.20584174 - 6350 18674.03 305.36153 0 3763.5151 -10.44952 - 6400 19677.482 119.8165 0 3763.7947 4.767842 - 6450 19606.353 133.20697 0 3764.0132 3.1402747 - 6500 18685.174 303.25291 0 3763.4703 1.219211 - 6550 18842.997 274.29542 0 3763.7394 -3.0675196 - 6600 18984.844 247.94633 0 3763.6582 3.2871433 - 6650 19270.874 194.75275 0 3763.4332 2.0520948 - 6700 16730.98 665.42234 0 3763.752 24.63305 - 6750 18240.959 385.54575 0 3763.5012 9.3542656 - 6800 19212.072 205.42671 0 3763.2178 -4.7707967 - 6850 19428.264 165.41827 0 3763.2449 -5.9896144 - 6900 16510.385 705.90782 0 3763.3866 -4.5120114 - 6950 18469.724 342.72852 0 3763.0477 1.5930349 - 7000 19023.531 240.06714 0 3762.9432 0.97630625 - 7050 19981.38 63.051871 0 3763.3075 1.1975773 - 7100 18884.497 266.0407 0 3763.1698 5.014732 - 7150 20007.363 58.305336 0 3763.3725 -3.8475432 - 7200 19060.008 233.74726 0 3763.3784 -7.355987 - 7250 19587.118 136.14609 0 3763.3902 -0.071525055 - 7300 18255.08 382.9175 0 3763.4878 8.3070642 - 7350 19840.127 89.391828 0 3763.4894 3.0925365 - 7400 19081.218 229.96717 0 3763.5261 -0.088491483 - 7450 19495.919 153.12566 0 3763.481 7.3486168 - 7500 18103.878 410.89471 0 3763.4647 8.253657 - 7550 18818.034 278.46924 0 3763.2904 -6.6529064 - 7600 16900.909 634.03412 0 3763.8321 24.447016 - 7650 19309.193 187.4356 0 3763.2121 5.0831969 - 7700 17040.81 608.00812 0 3763.7136 -4.5789647 - 7750 19420.333 167.12363 0 3763.4815 4.3678178 - 7800 19164.248 214.10676 0 3763.0416 0.12405627 - 7850 19137.03 219.31269 0 3763.2071 -6.7131335 - 7900 19606.78 132.67382 0 3763.5591 -4.5096484 - 7950 18593.444 319.64585 0 3762.8763 -4.9001288 - 8000 19288.423 191.51728 0 3763.4475 3.8370068 - 8050 19132.57 220.46289 0 3763.5314 -1.3284232 - 8100 17510.857 520.52922 0 3763.2806 -4.6183989 - 8150 18356.887 364.17504 0 3763.5986 4.3938444 - 8200 19553.346 142.51623 0 3763.5063 0.93248057 - 8250 17919.922 444.70362 0 3763.2076 7.3984984 - 8300 17268.822 564.38824 0 3762.3182 24.155843 - 8350 19389.272 172.63516 0 3763.241 5.9225389 - 8400 17896.652 449.19012 0 3763.3849 0.63394353 - 8450 18315.977 371.4271 0 3763.2746 -33.234548 - 8500 16047.998 796.54623 0 3768.3978 51.901492 - 8550 19188.248 210.03454 0 3763.4138 -1.5401941 - 8600 17951.392 433.85317 0 3758.185 26.657038 - 8650 18678.909 304.65925 0 3763.7164 -0.5735548 - 8700 18473.965 342.61835 0 3763.7231 -0.39588258 - 8750 17278.537 562.78121 0 3762.5102 16.884408 - 8800 19997.623 60.585822 0 3763.8494 -2.7220886 - 8850 17720.683 482.98842 0 3764.5963 13.298184 - 8900 19450.503 162.05753 0 3764.0025 -5.0266355 - 8950 20065.748 48.178324 0 3764.0575 -3.298456 - 9000 18411.075 354.70332 0 3764.1617 2.5439463 - 9050 19835.128 90.878715 0 3764.0505 -2.4322016 - 9100 19486.363 155.54042 0 3764.1261 -5.332552 - 9150 19203.984 207.95102 0 3764.2443 3.1640673 - 9200 18048.222 421.26909 0 3763.5324 23.881772 - 9250 19682.985 119.25528 0 3764.2524 1.533906 - 9300 19857.159 86.947891 0 3764.1996 -4.5024234 - 9350 20060.359 49.452616 0 3764.3338 -1.493574 - 9400 19561.395 141.85818 0 3764.3387 -3.1573118 - 9450 19134.008 221.07861 0 3764.4133 -0.60832086 - 9500 18369.624 362.74228 0 3764.5244 -0.37049085 - 9550 18146.354 404.01981 0 3764.4558 10.150467 - 9600 15002.89 991.64237 0 3769.9553 51.550272 - 9650 18607.005 318.66284 0 3764.4045 3.3985276 - 9700 18489.496 340.51647 0 3764.4972 2.941698 - 9750 19635.157 128.29122 0 3764.4315 -14.101437 - 9800 18284.554 378.61 0 3764.6385 -7.2125841 - 9850 17756.297 476.00442 0 3764.2076 -4.4238573 - 9900 18996.512 246.68301 0 3764.5557 -5.0986512 - 9950 19432.438 165.78467 0 3764.3843 -3.7163888 - 10000 19336.629 183.60921 0 3764.4664 -0.93973872 -Loop time of 5.96365 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.209019 (3.50489) -Neigh time (%) = 0.095875 (1.60766) -Comm time (%) = 0.0209796 (0.351792) -Outpt time (%) = 0.0316613 (0.530904) -Other time (%) = 5.60612 (94.0048) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 69 ave 69 max 69 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 636 ave 636 max 636 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 636 -Ave neighs/atom = 7.85185 -Neighbor list builds = 991 -Dangerous builds = 933 diff --git a/examples/rigid/log.rigid.poems2.28Mar11.linux.4 b/examples/rigid/log.rigid.poems2.28Mar11.linux.4 deleted file mode 100644 index 73ec7570e8..0000000000 --- a/examples/rigid/log.rigid.poems2.28Mar11.linux.4 +++ /dev/null @@ -1,310 +0,0 @@ -LAMMPS (27 Mar 2011) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -WARNING: More than one fix poems -WARNING: More than one fix poems -WARNING: One or more atoms are time integrated more than once -Memory usage per processor = 2.24533 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444671 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47586 0 3765.6103 -17.92346 - 1500 19223.687 204.15182 0 3764.0939 -1.613452 - 1550 18147.996 404.12678 0 3764.8668 8.4194792 - 1600 18615.043 317.42471 0 3764.6548 -2.3288881 - 1650 20120.654 38.887882 0 3764.935 -8.7620352 - 1700 19450.908 162.98242 0 3765.0025 2.3254787 - 1750 19374.63 177.37994 0 3765.2744 8.9328764 - 1800 19424.404 167.93955 0 3765.0514 0.081221207 - 1850 17936.104 442.8692 0 3764.3699 6.6014634 - 1900 19982.594 64.406495 0 3764.8868 -2.9529141 - 1950 16215.626 761.95548 0 3764.8491 13.995806 - 2000 18584.494 322.10724 0 3763.6801 7.1652003 - 2050 20107.964 41.026031 0 3764.723 -0.31084595 - 2100 20002.303 60.598606 0 3764.7288 -6.7920431 - 2150 16950.12 626.52975 0 3765.4408 3.5077027 - 2200 20010.956 58.807784 0 3764.5404 -10.861982 - 2250 18982.743 247.00649 0 3762.3293 -0.53838506 - 2300 18401.159 354.90522 0 3762.5273 1.0923853 - 2350 19390.592 172.92882 0 3763.7792 -3.3521232 - 2400 16078.693 786.77936 0 3764.3151 -16.207246 - 2450 18869.645 268.89132 0 3763.27 11.210758 - 2500 19689.703 117.31993 0 3763.5612 4.3700595 - 2550 18867.605 269.38371 0 3763.3847 -5.673697 - 2600 17024.852 610.68855 0 3763.4389 6.2927269 - 2650 18723.802 296.52976 0 3763.9005 2.4475504 - 2700 19752.355 105.40597 0 3763.2494 -0.38635488 - 2750 19524.414 147.78984 0 3763.4221 -1.5733395 - 2800 17840.968 459.3254 0 3763.2085 29.661669 - 2850 18887.52 265.43414 0 3763.1231 3.7534553 - 2900 20160.325 29.79531 0 3763.1888 2.8076367 - 2950 17931.673 442.25832 0 3762.9386 4.1038365 - 3000 19003.992 243.57426 0 3762.832 3.5213285 - 3050 18907.933 261.70341 0 3763.1725 6.1845639 - 3100 19086.668 229.05632 0 3763.6245 -1.7059047 - 3150 19524.328 148.10446 0 3763.7208 -13.257029 - 3200 19888.015 80.720451 0 3763.6863 -5.9850932 - 3250 18329.653 367.80596 0 3762.1862 2.5356842 - 3300 17774.857 472.07926 0 3763.7194 26.05786 - 3350 18586.91 322.11111 0 3764.1316 5.7227572 - 3400 18142.722 404.27409 0 3764.0373 22.972948 - 3450 19641.028 126.721 0 3763.9484 4.4124099 - 3500 19716.345 112.83226 0 3764.0073 3.0970704 - 3550 19750.966 106.4596 0 3764.0458 -1.2020093 - 3600 19385.115 174.22116 0 3764.0572 -0.30312978 - 3650 19806.188 96.296016 0 3764.1086 1.3884533 - 3700 19632.503 128.4744 0 3764.1231 5.4783086 - 3750 19984.029 63.34637 0 3764.0924 -7.6169503 - 3800 19391.726 173.11834 0 3764.1788 -5.5199774 - 3850 19701.864 115.6328 0 3764.1262 -4.613059 - 3900 19071.277 232.53842 0 3764.2563 0.60414949 - 3950 19543.806 144.70463 0 3763.9279 3.9673805 - 4000 17072.153 601.63639 0 3763.1462 14.038181 - 4050 19472.634 157.9704 0 3764.0138 0.075484598 - 4100 19458.162 160.55562 0 3763.919 1.7856979 - 4150 19028.89 239.83121 0 3763.6997 11.420854 - 4200 20109.582 39.912078 0 3763.9088 -2.4825779 - 4250 19501.856 151.85318 0 3763.308 4.4374703 - 4300 19953.632 68.83941 0 3763.9565 -1.9144758 - 4350 19109.358 225.03756 0 3763.8075 0.43487388 - 4400 19762.511 104.29295 0 3764.0171 2.7984598 - 4450 19722.718 111.70804 0 3764.0632 2.2845927 - 4500 19915.846 75.911584 0 3764.0312 4.1625614 - 4550 19884.847 81.607953 0 3763.987 2.0252211 - 4600 18612.632 317.21746 0 3764.0011 5.1726513 - 4650 19078.336 230.90268 0 3763.9279 5.205472 - 4700 19715.75 112.95427 0 3764.019 4.3237781 - 4750 19742.684 107.93515 0 3763.9878 2.1485577 - 4800 19197.053 208.91261 0 3763.9225 -2.943785 - 4850 19760.387 104.71117 0 3764.0421 -4.0934577 - 4900 17998.47 431.02848 0 3764.0784 13.811824 - 4950 19604.398 133.53703 0 3763.9811 -5.5636088 - 5000 19232.029 202.51843 0 3764.0053 -1.8269075 - 5050 19715.235 112.97181 0 3763.9412 1.7390053 - 5100 19398.744 171.53062 0 3763.8906 3.3491974 - 5150 19314.84 187.15985 0 3763.982 2.8628327 - 5200 19694.326 116.88381 0 3763.9813 0.87055141 - 5250 19863.902 85.505146 0 3764.0056 -0.59127781 - 5300 18854.279 272.69199 0 3764.2251 0.97585642 - 5350 20102.125 41.375281 0 3763.9911 3.4442258 - 5400 18613.294 317.12781 0 3764.0342 9.5393349 - 5450 19559.083 141.5345 0 3763.5869 3.6962703 - 5500 17569.068 510.18672 0 3763.7179 13.24936 - 5550 19270.914 194.90196 0 3763.5898 3.8986118 - 5600 19498.122 153.15583 0 3763.9191 -3.4776966 - 5650 19777.463 101.36242 0 3763.8555 -11.848632 - 5700 19084.468 229.69625 0 3763.8569 1.2585904 - 5750 18724.734 296.2904 0 3763.8337 2.6582121 - 5800 19386.427 173.81408 0 3763.8932 4.2211994 - 5850 19803.648 96.837994 0 3764.1802 1.3140639 - 5900 19673.781 120.82275 0 3764.1155 -2.5154465 - 5950 19736.953 109.09143 0 3764.0827 -2.2181212 - 6000 19790.274 99.158109 0 3764.0237 -3.68098 - 6050 19545.34 144.53706 0 3764.0444 0.39182955 - 6100 17986.935 433.2002 0 3764.114 10.030916 - 6150 19723.117 111.58597 0 3764.015 2.7481914 - 6200 19196.262 209.2757 0 3764.139 -4.1838898 - 6250 19595.664 135.40327 0 3764.2299 -4.9572417 - 6300 20066.143 48.26479 0 3764.2173 -2.0440702 - 6350 19658.915 123.66551 0 3764.2054 6.3983302 - 6400 16099.375 783.30808 0 3764.6738 10.626182 - 6450 18777.763 287.09552 0 3764.4591 -4.455207 - 6500 16707.737 670.37041 0 3764.3958 13.941367 - 6550 19762.607 104.62762 0 3764.3696 0.16306805 - 6600 19257.046 198.21098 0 3764.3305 -5.4407238 - 6650 19832.195 91.712241 0 3764.3409 -1.9458256 - 6700 19850.998 88.250674 0 3764.3614 5.8183659 - 6750 19413.067 169.26039 0 3764.2728 6.1295075 - 6800 19765.494 103.96165 0 3764.2383 -3.7688435 - 6850 16858.457 642.54223 0 3764.4787 4.5079169 - 6900 19982.921 63.847652 0 3764.3885 -9.1345046 - 6950 19913.352 76.606013 0 3764.2639 -2.5724183 - 7000 19224.043 204.40946 0 3764.4174 8.8267535 - 7050 19611.945 132.75353 0 3764.5952 -1.2121033 - 7100 18439.385 350.13652 0 3764.8375 -10.124288 - 7150 19682.442 120.04202 0 3764.9386 -3.6256683 - 7200 19422.224 168.10408 0 3764.8122 0.82487728 - 7250 18329.588 370.25204 0 3764.6202 11.648525 - 7300 19708.59 114.99145 0 3764.7304 0.046523759 - 7350 19816.323 95.213196 0 3764.9026 -0.47763944 - 7400 17665.439 493.59617 0 3764.9737 -0.91038002 - 7450 19566.729 141.55672 0 3765.0251 -5.4595222 - 7500 19814.753 95.678399 0 3765.077 2.7766353 - 7550 18372.821 362.40112 0 3764.7753 14.250033 - 7600 19501.443 153.75428 0 3765.1326 7.1710143 - 7650 19668.707 122.7639 0 3765.117 -7.9237216 - 7700 19679.165 120.74844 0 3765.0382 -2.2087708 - 7750 19318.592 187.36213 0 3764.8791 5.2470406 - 7800 18421.715 352.99021 0 3764.419 9.1913905 - 7850 18895.708 265.3653 0 3764.5705 5.549395 - 7900 19577.99 139.06024 0 3764.614 -9.4076317 - 7950 19740.609 109.09893 0 3764.7672 -9.8961255 - 8000 18940.832 256.98999 0 3764.5514 3.9687427 - 8050 18969.072 252.07733 0 3764.8685 -4.0865115 - 8100 18105.878 411.85769 0 3764.798 6.9985575 - 8150 17720.026 483.41227 0 3764.8985 -9.9691828 - 8200 19228.141 204.22365 0 3764.9906 4.5129102 - 8250 18208.089 392.95005 0 3764.8183 -1.1095191 - 8300 17975.092 435.94429 0 3764.665 17.753982 - 8350 18763.356 290.24792 0 3764.9434 2.4934075 - 8400 20081.591 46.079041 0 3764.8922 -1.2146918 - 8450 19112.458 225.50295 0 3764.847 -4.35039 - 8500 19307.507 189.3956 0 3764.86 5.0874862 - 8550 19181.088 212.75782 0 3764.8111 0.25341129 - 8600 18801.701 282.9206 0 3764.7171 -11.907333 - 8650 18881.312 268.25685 0 3764.7961 7.0176888 - 8700 15686.277 860.48983 0 3765.356 21.424289 - 8750 18618.866 316.47733 0 3764.4154 -4.6552691 - 8800 18339.56 368.23406 0 3764.4489 2.6401219 - 8850 19445.679 163.71793 0 3764.7697 -2.4895575 - 8900 19121.794 223.5113 0 3764.5842 -5.0630299 - 8950 14402.118 1099.2335 0 3766.2923 -7.4933486 - 9000 19175.071 213.69795 0 3764.637 -5.6657242 - 9050 19412.386 169.60603 0 3764.4924 -12.723782 - 9100 18455.972 346.68851 0 3764.4611 9.1721288 - 9150 19954.848 69.041959 0 3764.3841 -0.91356236 - 9200 19613.768 132.03036 0 3764.2097 4.9013519 - 9250 15254.687 939.82439 0 3764.7665 11.510878 - 9300 19048.696 236.62627 0 3764.1625 0.67464829 - 9350 18952.271 254.3769 0 3764.0568 8.2625973 - 9400 17082.985 600.49483 0 3764.0105 -9.9046787 - 9450 16757.345 660.90075 0 3764.1128 21.116304 - 9500 19841.884 89.284407 0 3763.7073 -0.64193305 - 9550 19304.212 189.00596 0 3763.86 -12.873723 - 9600 16227.696 759.23524 0 3764.3641 11.721944 - 9650 17820.924 463.01451 0 3763.1857 3.9496789 - 9700 19354.393 179.78068 0 3763.9275 -2.6872013 - 9750 13935.985 1183.7739 0 3764.5119 10.647433 - 9800 19587.907 136.31855 0 3763.7087 5.5549859 - 9850 19080.946 230.80379 0 3764.3124 -4.0577518 - 9900 19455.883 161.42232 0 3764.3637 -1.6117009 - 9950 18749.317 292.29982 0 3764.3955 3.9849608 - 10000 18721.798 297.49023 0 3764.4899 1.6710415 -Loop time of 6.08953 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.0539414 (0.885805) -Neigh time (%) = 0.0267847 (0.439848) -Comm time (%) = 0.356341 (5.8517) -Outpt time (%) = 0.039064 (0.641494) -Other time (%) = 5.6134 (92.1811) - -Nlocal: 20.25 ave 36 max 0 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 16 ave 33 max 2 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 162.75 ave 371 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 651 -Ave neighs/atom = 8.03704 -Neighbor list builds = 993 -Dangerous builds = 949 diff --git a/examples/shear/log.shear.28Mar11.linux.1 b/examples/shear/log.shear.28Mar11.linux.1 deleted file mode 100644 index 28fa2f989a..0000000000 --- a/examples/shear/log.shear.28Mar11.linux.1 +++ /dev/null @@ -1,161 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 1 by 1 by 1 processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - -pair_style eam -pair_coeff * * Ni_u3.eam - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all - -timestep 0.001 -run 100 -Memory usage per processor = 2.37454 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 - 25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346 - 50 300 -8237.7876 0 -8184.1576 13746.642 19678.792 - 75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233 - 100 300 -8245.8191 0 -8192.189 9038.4055 19770.872 -Loop time of 0.467525 on 1 procs for 100 steps with 1912 atoms - -Pair time (%) = 0.442986 (94.7512) -Neigh time (%) = 0.0125439 (2.68305) -Comm time (%) = 0.00302339 (0.646679) -Outpt time (%) = 0.000116825 (0.024988) -Other time (%) = 0.00885534 (1.89409) - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2122 ave 2122 max 2122 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45975 ave 45975 max 45975 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 45975 -Ave neighs/atom = 24.0455 -Neighbor list builds = 4 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -dump 1 all atom 100 dump.shear -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all - -reset_timestep 0 -run 3000 -Memory usage per processor = 2.37645 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399 - 100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773 - 200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446 - 300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103 - 400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594 - 500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098 - 600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478 - 700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698 - 800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204 - 900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767 - 1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551 - 1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344 - 1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128 - 1300 300 -8141.732 0 -8105.9916 22799.705 21115.921 - 1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59 - 1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499 - 1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946 - 1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74 - 1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081 - 1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414 - 2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871 - 2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327 - 2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448 - 2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684 - 2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246 - 2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925 - 2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478 - 2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156 - 2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392 - 2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955 - 3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527 -Loop time of 14.3984 on 1 procs for 3000 steps with 1912 atoms - -Pair time (%) = 13.285 (92.2668) -Neigh time (%) = 0.668192 (4.64072) -Comm time (%) = 0.0943213 (0.655079) -Outpt time (%) = 0.0897267 (0.623169) -Other time (%) = 0.261218 (1.81421) - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2104 ave 2104 max 2104 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 44986 ave 44986 max 44986 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 44986 -Ave neighs/atom = 23.5282 -Neighbor list builds = 221 -Dangerous builds = 0 diff --git a/examples/shear/log.shear.28Mar11.linux.4 b/examples/shear/log.shear.28Mar11.linux.4 deleted file mode 100644 index f94279bdd4..0000000000 --- a/examples/shear/log.shear.28Mar11.linux.4 +++ /dev/null @@ -1,161 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 2 by 2 by 1 processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - -pair_style eam -pair_coeff * * Ni_u3.eam - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all - -timestep 0.001 -run 100 -Memory usage per processor = 2.27477 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 - 25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346 - 50 300 -8239.0761 0 -8185.446 13404.703 19669.87 - 75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549 - 100 300 -8250.5856 0 -8196.9555 6735.754 19818.526 -Loop time of 0.131948 on 4 procs for 100 steps with 1912 atoms - -Pair time (%) = 0.117257 (88.8661) -Neigh time (%) = 0.00305372 (2.31434) -Comm time (%) = 0.00862199 (6.53437) -Outpt time (%) = 0.000149608 (0.113384) -Other time (%) = 0.00286567 (2.17182) - -Nlocal: 478 ave 490 max 468 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 1033.75 ave 1043 max 1021 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 11508.8 ave 12218 max 10874 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 46035 -Ave neighs/atom = 24.0769 -Neighbor list builds = 4 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -dump 1 all atom 100 dump.shear -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all - -reset_timestep 0 -run 3000 -Memory usage per processor = 2.27477 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781 - 100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172 - 200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638 - 300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145 - 400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442 - 500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779 - 600 300 -8228.866 0 -8193.1256 3277.69 20298.36 - 700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849 - 800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518 - 900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333 - 1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329 - 1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68 - 1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349 - 1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258 - 1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369 - 1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153 - 1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167 - 1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182 - 1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63 - 1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865 - 2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765 - 2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885 - 2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227 - 2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905 - 2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025 - 2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367 - 2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93 - 2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502 - 2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834 - 2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955 - 3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739 -Loop time of 4.06506 on 4 procs for 3000 steps with 1912 atoms - -Pair time (%) = 3.46559 (85.2531) -Neigh time (%) = 0.166769 (4.10251) -Comm time (%) = 0.256573 (6.31166) -Outpt time (%) = 0.0899622 (2.21306) -Other time (%) = 0.0861639 (2.11962) - -Nlocal: 478 ave 512 max 446 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 1006 ave 1055 max 967 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 11265.2 ave 12221 max 10346 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 45061 -Ave neighs/atom = 23.5675 -Neighbor list builds = 223 -Dangerous builds = 0 diff --git a/examples/shear/log.shear.void.28Mar11.linux.1 b/examples/shear/log.shear.void.28Mar11.linux.1 deleted file mode 100644 index ef73438f3c..0000000000 --- a/examples/shear/log.shear.void.28Mar11.linux.1 +++ /dev/null @@ -1,162 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 1 by 1 by 1 processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - -pair_style eam -pair_coeff * * Ni_u3.eam - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -region void cylinder z 8 3.535534 2.5 INF INF -delete_atoms region void -Deleted 204 atoms, new total = 1708 - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all - -timestep 0.001 -run 100 -Memory usage per processor = 2.35723 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 - 25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346 - 50 300 -7292.2273 0 -7246.508 7558.4629 19680.84 - 75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503 - 100 300 -7297.4174 0 -7251.698 1627.881 19767.928 -Loop time of 0.401654 on 1 procs for 100 steps with 1708 atoms - -Pair time (%) = 0.380565 (94.7494) -Neigh time (%) = 0.0104229 (2.59501) -Comm time (%) = 0.0026443 (0.658353) -Outpt time (%) = 0.000112057 (0.0278988) -Other time (%) = 0.00790977 (1.9693) - -Nlocal: 1708 ave 1708 max 1708 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1898 ave 1898 max 1898 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 39444 ave 39444 max 39444 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 39444 -Ave neighs/atom = 23.0937 -Neighbor list builds = 4 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -dump 1 all atom 100 dump.shear -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all - -reset_timestep 0 -run 3000 -Memory usage per processor = 2.35723 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704 - 100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09 - 200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327 - 300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976 - 400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992 - 500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736 - 600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626 - 700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564 - 800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915 - 900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545 - 1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781 - 1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45 - 1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792 - 1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036 - 1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148 - 1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383 - 1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052 - 1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509 - 1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418 - 1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202 - 2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092 - 2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885 - 2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227 - 2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126 - 2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91 - 2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367 - 2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815 - 2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387 - 2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613 - 2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07 - 3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297 -Loop time of 12.3268 on 1 procs for 3000 steps with 1708 atoms - -Pair time (%) = 11.3831 (92.3445) -Neigh time (%) = 0.541932 (4.39636) -Comm time (%) = 0.0839798 (0.681277) -Outpt time (%) = 0.0798285 (0.6476) -Other time (%) = 0.237946 (1.93031) - -Nlocal: 1708 ave 1708 max 1708 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1879 ave 1879 max 1879 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 38632 ave 38632 max 38632 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 38632 -Ave neighs/atom = 22.6183 -Neighbor list builds = 209 -Dangerous builds = 0 diff --git a/examples/shear/log.shear.void.28Mar11.linux.4 b/examples/shear/log.shear.void.28Mar11.linux.4 deleted file mode 100644 index a164f8f35b..0000000000 --- a/examples/shear/log.shear.void.28Mar11.linux.4 +++ /dev/null @@ -1,162 +0,0 @@ -LAMMPS (27 Mar 2011) -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 2 by 2 by 1 processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - -pair_style eam -pair_coeff * * Ni_u3.eam - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -region void cylinder z 8 3.535534 2.5 INF INF -delete_atoms region void -Deleted 204 atoms, new total = 1708 - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all - -timestep 0.001 -run 100 -Memory usage per processor = 2.26254 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 - 25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582 - 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 - 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 - 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 -Loop time of 0.108857 on 4 procs for 100 steps with 1708 atoms - -Pair time (%) = 0.0974257 (89.4988) -Neigh time (%) = 0.00321561 (2.95398) -Comm time (%) = 0.00554669 (5.09539) -Outpt time (%) = 0.000126958 (0.116628) -Other time (%) = 0.00254208 (2.33525) - -Nlocal: 427 ave 435 max 419 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 780.25 ave 792 max 769 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 9878.75 ave 10203 max 9534 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 39515 -Ave neighs/atom = 23.1352 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -dump 1 all atom 100 dump.shear -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all - -reset_timestep 0 -run 3000 -Memory usage per processor = 2.26254 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521 - 100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383 - 200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139 - 300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545 - 400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341 - 500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621 - 600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839 - 700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147 - 800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655 - 900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545 - 1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329 - 1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344 - 1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464 - 1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47 - 1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157 - 1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162 - 1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725 - 1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288 - 1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293 - 1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308 - 2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88 - 2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443 - 2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554 - 2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232 - 2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237 - 2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915 - 2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815 - 2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829 - 2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719 - 2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291 - 3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518 -Loop time of 3.40379 on 4 procs for 3000 steps with 1708 atoms - -Pair time (%) = 2.92736 (86.0029) -Neigh time (%) = 0.133528 (3.92291) -Comm time (%) = 0.187747 (5.51583) -Outpt time (%) = 0.0808322 (2.37477) -Other time (%) = 0.0743239 (2.18356) - -Nlocal: 427 ave 441 max 411 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 777.25 ave 826 max 727 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 9559.25 ave 10062 max 9128 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 38237 -Ave neighs/atom = 22.387 -Neighbor list builds = 210 -Dangerous builds = 0 diff --git a/examples/srd/log.srd.mixture.28Mar11.linux.1 b/examples/srd/log.srd.mixture.28Mar11.linux.1 deleted file mode 100644 index 4d2a9a281c..0000000000 --- a/examples/srd/log.srd.mixture.28Mar11.linux.1 +++ /dev/null @@ -1,220 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d SRD test: big + small particles - -units lj -atom_style colloid -atom_modify first big -dimension 2 - -# create big particles with sigma 1.0 - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region box block 0 10 0 10 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) - 1 by 1 by 1 processor grid -create_atoms 1 region box -Created 100 atoms -mass 1 1.0 -mass 2 0.01 - -shape 1 1.0 1.0 1.0 -shape 2 0.0 0.0 0.0 - -group big type 1 -100 atoms in group big -velocity big create 1.44 87287 loop geom - -# equilibrate big particles - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 big nve -fix 2 all enforce2d - -run 1000 -Memory usage per processor = 2.5952 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -0.54272 0 0.88288 -0.041088 - 1000 1.8791467 -0.97185784 0 0.8884974 0.61487656 -Loop time of 0.0268159 on 1 procs for 1000 steps with 100 atoms - -Pair time (%) = 0.0152068 (56.7082) -Neigh time (%) = 0.00354433 (13.2173) -Comm time (%) = 0.00297976 (11.1119) -Outpt time (%) = 1.4782e-05 (0.0551239) -Other time (%) = 0.00507021 (18.9075) - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 88 ave 88 max 88 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 459 ave 459 max 459 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 459 -Ave neighs/atom = 4.59 -Neighbor list builds = 129 -Dangerous builds = 0 - -unfix 1 -unfix 2 - -# add small particles as hi density lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region plane block 0 10 0 10 -0.001 0.001 -lattice sq 85.0 -Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 -create_atoms 2 region plane -Created 21316 atoms - -group small type 2 -21316 atoms in group small - -velocity small create 1.0 593849 loop geom - -# delete overlaps -# must set 1-2 cutoff to non-zero value - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.5 - -delete_atoms overlap 0.5 small big -Deleted 6700 atoms, new total = 14716 - -# SRD run - -reset_timestep 0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -communicate multi group big vel yes -neigh_modify include big - -# no pairwise interactions with small particles - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -# use fix SRD to push small particles out from inside big ones - -timestep 0.001 - -fix 1 big nve -fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip -fix 3 all enforce2d - -# diagnostics - -compute tbig big temp -variable pebig equal pe*atoms/count(big) -variable ebig equal etotal*atoms/count(big) -thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] - -thermo_modify temp tbig -WARNING: Temperature for thermo pressure is not for group all -thermo 100 -dump 1 all atom 250 dump.srd.mixture - -run 5000 -SRD info: - SRD/big particles = 14616 100 - big particle diameter max/min = 0.88 0.88 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 63 63 1 - SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 - SRD per actual grid cell = 4.86648 - SRD viscosity = 0.463448 - big/SRD mass density ratio = 2.12808 -WARNING: Fix srd grid size > 1/4 of big particle diameter - # of rescaled SRD velocities = 0 - ave/max small velocity = 13.2944 24.262 - ave/max big velocity = 1.69284 5.10989 -Memory usage per processor = 10.237 Mbytes -Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10] - 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0 - 100 1.1854519 3969 0.0020564907 -0.8709642 0.30263317 0.89895867 7567 82 82 0 0 12996 3018 1.0025076 0 - 200 1.0912203 3969 0.00077322095 -0.96652094 0.11378719 0.53220883 7617 91 91 0 0 12996 3019 1.0315077 0 - 300 0.99609974 3969 -8.9958107e-05 -0.99937698 -0.013238235 0.30744437 7686 92 92 0 0 12996 3014 1.0224789 0 - 400 0.97378829 3969 -1.0310777e-06 -0.96420214 -0.00015173339 0.29401458 7517 104 104 0 0 12996 3015 1.0354258 0 - 500 1.0704853 3969 0.00045875378 -0.99227027 0.067510207 0.23723623 7507 90 90 0 0 12996 3013 1.0255432 0 - 600 0.98490603 3969 -0.00036594295 -1.0289091 -0.053852164 0.17457127 7475 84 84 0 0 12996 2994 1.0362491 0 - 700 1.1128816 3969 0.00061003578 -1.0119799 0.089772865 0.44497962 7680 97 97 0 0 12996 3017 1.0076201 0 - 800 0.96861977 3969 -0.00069285411 -1.060894 -0.10196041 0.3497781 7534 74 74 0 0 12996 3008 1.0271614 0 - 900 1.0407967 3969 0.00047726289 -0.9601547 0.070234006 0.70144271 7521 97 97 0 0 12996 2988 1.0115957 0 - 1000 1.0543264 3969 7.8805118e-05 -1.0321862 0.011596961 0.41617549 7499 82 82 0 0 12996 3022 1.0039293 0 - 1100 0.79276143 3969 -0.0014999076 -1.0055602 -0.22072641 0.38874703 7333 100 100 0 0 12996 3013 1.0389616 0 - 1200 1.084432 3969 0.00068593846 -0.97264494 0.1009427 0.60176004 7348 81 81 0 0 12996 2999 1.0009925 0 - 1300 1.0487612 3969 0.00032122262 -0.9910025 0.047271121 0.49732554 7551 94 94 0 0 12996 2988 1.0221747 0 - 1400 1.0098443 3969 4.0826801e-05 -0.99373776 0.006008072 0.51403259 7619 89 89 0 0 12996 3007 1.0344942 0 - 1500 1.218401 3969 0.00097129173 -1.0632817 0.14293529 0.38730792 7414 87 87 0 0 12996 3015 1.0519305 0 - 1600 1.1501145 3969 0.00047446251 -1.0687914 0.069821903 0.35607234 7383 80 80 0 0 12996 3014 1.0203142 0 - 1700 0.94258444 3969 -0.0007994931 -1.050812 -0.1176534 0.40572317 7597 92 92 0 0 12996 3002 1.0469204 0 - 1800 1.1205745 3969 0.00014712615 -1.0877177 0.021651085 0.37897578 7585 82 82 0 0 12996 2991 1.0389588 0 - 1900 0.95430392 3969 -0.0010155747 -1.0942129 -0.14945198 0.24556839 7703 85 85 0 0 12996 3001 1.0246638 0 - 2000 0.92246887 3969 -0.0011696335 -1.0853675 -0.17212327 0.23953568 7636 100 100 0 0 12996 3022 1.0204788 0 - 2100 0.91529221 3969 -0.0012601691 -1.0915858 -0.18544648 0.22735286 7481 80 80 0 0 12996 3026 1.0280942 0 - 2200 0.89505853 3969 -0.00064151149 -0.98051277 -0.094404831 0.51723842 7418 87 87 0 0 12996 3000 1.027661 0 - 2300 0.98485557 3969 -0.00075152689 -1.0856017 -0.1105947 0.24927644 7590 80 80 0 0 12996 2999 1.0258603 0 - 2400 0.91841201 3969 -0.0010505855 -1.0638321 -0.15460417 0.23326098 7587 103 103 0 0 12996 3001 1.0282876 0 - 2500 1.0358998 3969 6.5299645e-05 -1.0159313 0.0096094958 0.34899097 7452 93 93 0 0 12996 2975 1.0426326 0 - 2600 0.94743566 3969 -0.00053875484 -1.0172445 -0.079283162 0.22735975 7560 66 66 0 0 12996 2996 1.0211493 0 - 2700 0.87106832 3969 -0.0010996524 -1.0241825 -0.16182485 0.25604039 7329 83 83 0 0 12996 3005 1.0305366 0 - 2800 1.0803159 3969 0.00030634738 -1.0244307 0.045082081 0.45643311 7418 108 108 0 0 12996 3023 1.0340188 0 - 2900 1.1283591 3969 0.00084010869 -0.99344512 0.12363039 0.83746145 7308 91 91 0 0 12996 2981 1.0189882 0 - 3000 1.1876657 3969 0.0016273526 -0.93630787 0.23948121 0.97168782 7453 87 87 0 0 12996 2979 1.0166656 0 - 3100 1.0004566 3969 -0.00032761995 -1.0386645 -0.048212552 0.61341839 7470 87 87 0 0 12996 3031 1.017823 0 - 3200 1.2257669 3969 0.00099290366 -1.0673936 0.1461157 0.61730027 7545 86 86 0 1 12996 2963 1.0419479 0 - 3300 1.0483473 3969 -0.00031074739 -1.0835934 -0.045729586 0.52991291 7442 84 84 0 0 12996 3010 1.015561 0 - 3400 1.1060909 3969 0.00030818848 -1.049677 0.045353017 0.7068218 7459 87 87 0 0 12996 3002 1.0231151 0 - 3500 1.0538669 3969 -0.00036380882 -1.0968664 -0.053538106 0.45965228 7648 81 81 0 0 12996 3020 1.0228882 0 - 3600 0.9403379 3969 -0.00095052032 -1.0708131 -0.13987857 0.29232958 7731 104 104 0 0 12996 3015 1.0308016 0 - 3700 0.87576431 3969 -0.0013620431 -1.0674449 -0.20043826 0.20807819 7570 93 93 0 0 12996 2999 1.027521 0 - 3800 1.0214205 3969 -0.00025908571 -1.0493333 -0.038127053 0.35110253 7480 95 95 0 0 12996 3023 1.0189546 0 - 3900 1.0399628 3969 -0.0004657163 -1.098098 -0.068534811 0.14477785 7597 84 84 0 0 12996 3001 1.0391639 0 - 4000 0.96223871 3969 -0.00087553027 -1.0814594 -0.12884303 0.32672058 7506 91 91 0 0 12996 3026 1.0273983 0 - 4100 0.9978966 3969 -0.00014719261 -1.0095785 -0.021660865 0.54900472 7553 89 89 0 0 12996 3008 1.0214976 0 - 4200 0.99324797 3969 -0.00014342613 -1.0044221 -0.02110659 0.5121817 7423 77 77 0 0 12996 3008 1.0621727 0 - 4300 0.90689211 3969 -0.00089523015 -1.0295653 -0.13174207 0.41794731 7614 77 77 0 0 12996 3009 1.0361369 0 - 4400 0.94201541 3969 -0.00126231 -1.1183568 -0.18576154 0.16778284 7600 91 91 0 0 12996 3004 1.035561 0 - 4500 0.97003803 3969 -0.00090250856 -1.0931508 -0.13281316 0.37787471 7505 96 96 0 0 12996 2998 1.0335568 0 - 4600 0.96052354 3969 -0.00093721969 -1.0888396 -0.13792125 0.48917838 7532 72 72 0 0 12996 2999 1.0124728 0 - 4700 0.95086208 3969 -0.00076105324 -1.0533501 -0.11199659 0.60704145 7429 104 104 0 0 12996 2988 1.0095829 0 - 4800 0.94826516 3969 -0.0010878926 -1.0988768 -0.16009427 0.50867751 7351 93 93 0 0 12996 2968 1.0212405 0 - 4900 1.0540371 3969 -4.230244e-06 -1.0441192 -0.00062252271 0.6999864 7454 91 91 0 0 12996 2998 1.0019459 0 - 5000 0.94814157 3969 -0.0007896491 -1.0548649 -0.11620476 0.61244147 7362 76 76 0 0 12996 2976 1.0250728 0 -Loop time of 5.43949 on 1 procs for 5000 steps with 14716 atoms - -Pair time (%) = 0.0842001 (1.54794) -Neigh time (%) = 0.303599 (5.58138) -Comm time (%) = 0.0637748 (1.17244) -Outpt time (%) = 0.455503 (8.374) -Other time (%) = 4.53241 (83.3242) - -Nlocal: 14716 ave 14716 max 14716 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 87 ave 87 max 87 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 480 ave 480 max 480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 480 -Ave neighs/atom = 0.0326176 -Neighbor list builds = 250 -Dangerous builds = 0 - diff --git a/examples/srd/log.srd.mixture.28Mar11.linux.4 b/examples/srd/log.srd.mixture.28Mar11.linux.4 deleted file mode 100644 index 8b11eec5e2..0000000000 --- a/examples/srd/log.srd.mixture.28Mar11.linux.4 +++ /dev/null @@ -1,220 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d SRD test: big + small particles - -units lj -atom_style colloid -atom_modify first big -dimension 2 - -# create big particles with sigma 1.0 - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region box block 0 10 0 10 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) - 2 by 2 by 1 processor grid -create_atoms 1 region box -Created 100 atoms -mass 1 1.0 -mass 2 0.01 - -shape 1 1.0 1.0 1.0 -shape 2 0.0 0.0 0.0 - -group big type 1 -100 atoms in group big -velocity big create 1.44 87287 loop geom - -# equilibrate big particles - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 big nve -fix 2 all enforce2d - -run 1000 -Memory usage per processor = 2.59465 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -0.54272 0 0.88288 -0.041088 - 1000 1.8791467 -0.97185784 0 0.8884974 0.61487657 -Loop time of 0.0258421 on 4 procs for 1000 steps with 100 atoms - -Pair time (%) = 0.00398111 (15.4056) -Neigh time (%) = 0.00100678 (3.8959) -Comm time (%) = 0.0163288 (63.1869) -Outpt time (%) = 4.4167e-05 (0.170911) -Other time (%) = 0.0044812 (17.3407) - -Nlocal: 25 ave 26 max 23 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 47 ave 48 max 46 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 114.75 ave 124 max 100 min -Histogram: 1 0 0 0 0 1 0 0 0 2 - -Total # of neighbors = 459 -Ave neighs/atom = 4.59 -Neighbor list builds = 129 -Dangerous builds = 0 - -unfix 1 -unfix 2 - -# add small particles as hi density lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region plane block 0 10 0 10 -0.001 0.001 -lattice sq 85.0 -Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 -create_atoms 2 region plane -Created 21316 atoms - -group small type 2 -21316 atoms in group small - -velocity small create 1.0 593849 loop geom - -# delete overlaps -# must set 1-2 cutoff to non-zero value - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.5 - -delete_atoms overlap 0.5 small big -Deleted 6700 atoms, new total = 14716 - -# SRD run - -reset_timestep 0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -communicate multi group big vel yes -neigh_modify include big - -# no pairwise interactions with small particles - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -# use fix SRD to push small particles out from inside big ones - -timestep 0.001 - -fix 1 big nve -fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip -fix 3 all enforce2d - -# diagnostics - -compute tbig big temp -variable pebig equal pe*atoms/count(big) -variable ebig equal etotal*atoms/count(big) -thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] - -thermo_modify temp tbig -WARNING: Temperature for thermo pressure is not for group all -thermo 100 -dump 1 all atom 250 dump.srd.mixture - -run 5000 -SRD info: - SRD/big particles = 14616 100 - big particle diameter max/min = 0.88 0.88 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 63 63 1 - SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 - SRD per actual grid cell = 4.86648 - SRD viscosity = 0.463448 - big/SRD mass density ratio = 2.12808 -WARNING: Fix srd grid size > 1/4 of big particle diameter - # of rescaled SRD velocities = 0 - ave/max small velocity = 13.2944 24.262 - ave/max big velocity = 1.69284 5.10989 -Memory usage per processor = 5.44263 Mbytes -Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10] - 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0 - 100 1.3582446 3969 0.0026789295 -0.95043087 0.39423126 0.73581726 7479 87 87 0 0 22500 2999 1.0285157 0 - 200 1.2572907 3969 0.0019616669 -0.95603884 0.28867891 0.62749376 7394 98 98 0 0 22500 2994 1.0253343 0 - 300 1.12798 3969 0.00057755533 -1.0317072 0.084993042 0.30262448 7311 88 88 0 0 22500 2997 1.022263 0 - 400 1.1466105 3969 0.00088785773 -1.0044873 0.13065714 0.40537124 7467 82 82 0 0 22500 2993 1.0139003 0 - 500 1.0151043 3969 -0.00021014381 -1.0358781 -0.030924763 0.19673928 7587 81 81 0 0 22500 2994 1.0145019 0 - 600 0.99210691 3969 -0.0002577968 -1.0201232 -0.037937377 0.2625174 7449 92 92 0 0 22500 2968 0.98574736 0 - 700 0.92572874 3969 -0.00067753277 -1.0161772 -0.099705722 0.19520999 7537 78 78 0 0 22500 2998 1.0064032 0 - 800 0.94627244 3969 -0.0003639106 -0.9903628 -0.053553084 0.22241336 7602 79 79 0 1 22500 3010 1.0134331 0 - 900 0.92523394 3969 -0.00080502966 -1.0344498 -0.11846816 0.18846804 7576 72 72 0 1 22500 3015 1.0136704 0 - 1000 1.0322972 3969 -0.00037569219 -1.0772611 -0.055286863 0.13263626 7601 88 88 0 0 22500 3000 1.0224061 0 - 1100 0.9726161 3969 -0.00041776377 -1.0243681 -0.061478117 0.3120931 7425 87 87 0 0 22500 2991 1.0216981 0 - 1200 0.9785542 3969 -0.00036217362 -1.0220661 -0.053297471 0.37956001 7634 94 94 0 0 22500 3022 1.0055215 0 - 1300 1.102684 3969 0.00056306573 -1.0087964 0.082860753 0.50039902 7380 94 94 0 0 22500 3011 1.0298198 0 - 1400 1.2416072 3969 0.0016380507 -0.98813558 0.24105553 0.6709785 7532 95 95 0 0 22500 3005 1.0272106 0 - 1500 1.1009579 3969 0.00041059416 -1.0295252 0.060423037 0.4271012 7443 86 86 0 0 22500 2990 1.0322439 0 - 1600 0.97932726 3969 -0.00044406974 -1.0348833 -0.065349303 0.23710215 7541 85 85 0 0 22500 3005 1.0504545 0 - 1700 1.07156 3969 0.0003309407 -1.0121432 0.048701233 0.32615222 7660 90 90 0 1 22500 3010 1.0192163 0 - 1800 0.94379054 3969 -0.00060529206 -1.0234274 -0.08907478 0.28437994 7706 92 92 0 0 22500 2983 1.0197247 0 - 1900 1.1935542 3969 0.001087796 -1.0215386 0.16008006 0.32082985 7633 102 102 0 0 22500 3026 1.0227294 0 - 2000 1.0794535 3969 0.00017035747 -1.0435892 0.025069805 0.12933714 7547 76 76 0 0 22500 3028 1.0339312 0 - 2100 1.11728 3969 0.001197717 -0.92985122 0.17625603 0.4877601 7424 88 88 0 0 22500 2986 1.0268223 0 - 2200 1.022726 3969 -0.00017383526 -1.0380804 -0.025581597 0.18522494 7414 92 92 0 0 22500 3004 1.0254694 0 - 2300 1.2289681 3969 0.0014918151 -0.99714295 0.21953551 0.56571933 7669 90 90 0 0 22500 3008 1.0265701 0 - 2400 1.0261081 3969 0.00016550325 -0.99149158 0.024355459 0.53332928 7499 83 83 0 0 22500 3019 1.0160353 0 - 2500 1.0155015 3969 -0.00056230464 -1.0880952 -0.082748751 0.22398562 7712 79 79 0 0 22500 3017 1.03801 0 - 2600 0.8756954 3969 -0.0014956069 -1.087032 -0.22009351 0.10400097 7542 85 85 0 0 22500 2985 1.024091 0 - 2700 0.97964461 3969 -0.00075911535 -1.0815596 -0.11171141 0.27927544 7449 86 86 0 0 22500 2993 1.0166909 0 - 2800 0.97102332 3969 -0.00081115436 -1.0806826 -0.11936948 0.36647698 7662 85 85 0 0 22500 3014 1.0148134 0 - 2900 1.1405082 3969 0.00078035444 -1.0142661 0.11483696 0.73653576 7451 82 82 0 0 22500 3007 1.0296379 0 - 3000 1.0460256 3969 -0.00031837206 -1.082417 -0.046851633 0.25310003 7494 83 83 0 0 22500 3013 1.043192 0 - 3100 1.128752 3969 0.00043203186 -1.0538867 0.063577808 0.37101933 7458 89 89 0 1 22500 2981 1.0082866 0 - 3200 1.0546223 3969 0.00023156986 -1.0099982 0.034077821 0.66191884 7451 92 92 0 0 22500 2988 1.0254862 0 - 3300 1.0859707 3969 -5.4375056e-05 -1.0831128 -0.0080018333 0.3552947 7441 74 74 0 0 22500 2978 1.0252244 0 - 3400 0.90831095 3969 -0.0011506108 -1.0685517 -0.16932389 0.26027658 7478 76 76 0 0 22500 2997 1.0306308 0 - 3500 1.0971397 3969 0.00047675241 -1.0160094 0.070158884 0.39394719 7510 87 87 0 0 22500 2999 1.0303505 0 - 3600 1.0758592 3969 5.1451605e-05 -1.057529 0.0075716182 0.23217468 7505 98 98 0 0 22500 3022 1.0133265 0 - 3700 0.99184036 3969 -0.00051911023 -1.0583142 -0.076392262 0.2659259 7566 104 104 0 0 22500 3006 1.0284719 0 - 3800 0.86950687 3969 -0.0014525295 -1.074566 -0.21375425 0.27380224 7552 80 80 0 0 22500 3013 1.0351337 0 - 3900 0.86286132 3969 -0.0010595017 -1.010149 -0.15591627 0.56043933 7547 104 104 0 0 22500 2992 1.0313609 0 - 4000 0.76083626 3969 -0.0014009914 -0.9593978 -0.2061699 0.64813923 7448 101 101 0 0 22500 3032 1.0109258 0 - 4100 1.0071575 3969 -0.00018734554 -1.0246557 -0.027569769 0.55964495 7489 76 76 0 0 22500 3016 1.0175384 0 - 4200 0.88374612 3969 -0.0010981928 -1.0365187 -0.16161005 0.41352036 7481 92 92 0 0 22500 2995 1.0123735 0 - 4300 0.98819505 3969 -0.00066821798 -1.0766481 -0.098334958 0.41489158 7557 79 79 0 0 22500 2998 1.0400745 0 - 4400 1.1772685 3969 0.0010725317 -1.007662 0.15783376 0.7912903 7522 76 76 0 0 22500 2991 1.0176624 0 - 4500 1.0836741 3969 0.00021867511 -1.0406572 0.032180229 0.58489302 7800 93 93 0 0 22500 2997 1.0023484 0 - 4600 1.0334731 3969 -0.00015378918 -1.04577 -0.022631616 0.53872329 7542 94 94 0 0 22500 2996 0.98823241 0 - 4700 1.2126127 3969 0.0011423373 -1.0323802 0.16810636 0.49583696 7387 81 81 0 0 22500 3001 1.0425378 0 - 4800 1.1593219 3969 0.0010239969 -0.99703726 0.15069139 0.37192735 7374 80 80 0 1 22500 2988 1.0278368 0 - 4900 0.87223689 3969 -0.00099601272 -1.0100878 -0.14657323 0.11585542 7448 89 89 0 0 22500 3000 1.0267238 0 - 5000 0.87426493 3969 -0.0010817587 -1.0247139 -0.15919161 0.15322481 7587 100 100 0 0 22500 2988 1.0030228 0 -Loop time of 1.76678 on 4 procs for 5000 steps with 14716 atoms - -Pair time (%) = 0.0225935 (1.27879) -Neigh time (%) = 0.0765792 (4.33439) -Comm time (%) = 0.132309 (7.48868) -Outpt time (%) = 0.371439 (21.0235) -Other time (%) = 1.16386 (65.8746) - -Nlocal: 3679 ave 3872 max 3379 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 48.25 ave 51 max 45 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 118 ave 167 max 87 min -Histogram: 1 1 0 0 1 0 0 0 0 1 - -Total # of neighbors = 472 -Ave neighs/atom = 0.0320739 -Neighbor list builds = 250 -Dangerous builds = 0 - diff --git a/examples/srd/log.srd.pure.28Mar11.linux.1 b/examples/srd/log.srd.pure.28Mar11.linux.1 deleted file mode 100644 index 1a422ef44d..0000000000 --- a/examples/srd/log.srd.pure.28Mar11.linux.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d SRD only test - -units lj -atom_style atomic -atom_modify first empty -dimension 2 - -# create box with big lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) - 1 by 1 by 1 processor grid - -# add SRD particles as hi density lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region plane block 0 10 0 10 -0.001 0.001 -lattice sq 85.0 -Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 -create_atoms 1 region plane -Created 21316 atoms - -group empty type 2 -0 atoms in group empty - -mass 1 0.01 -velocity all create 1.0 593849 loop geom - -# settings - need dummy empty group to enable no communication - -neighbor 0.3 bin -neigh_modify delay 1 every 1 check no - -communicate single group empty - -# timestep is big and SRD frequency is 1 - -timestep 0.02 - -fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip -fix 2 all enforce2d - -# diagnostics - -thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] -thermo 100 -dump 1 all atom 250 dump.srd.pure - -run 5000 -SRD info: - SRD/big particles = 21316 0 - big particle diameter max/min = 0 1e+20 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 63 63 1 - SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 - SRD per actual grid cell = 5.37062 - SRD viscosity = 0.439647 - big/SRD mass density ratio = 0 - # of rescaled SRD velocities = 0 - ave/max all velocity = 13.2735 24.2873 -Memory usage per processor = 4.08603 Mbytes -Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] - 0 1 0 0.99995309 85.26 0 0 0 - 100 1 3969 0.99995309 85.26 0 0 0 - 200 1 3969 0.99995309 85.26 0 0 0 - 300 1 3969 0.99995309 85.26 0 0 0 - 400 1 3969 0.99995309 85.26 0 0 0 - 500 1 3969 0.99995309 85.26 0 0 0 - 600 1 3969 0.99995309 85.26 0 0 0 - 700 1 3969 0.99995309 85.26 0 0 0 - 800 1 3969 0.99995309 85.26 0 0 0 - 900 1 3969 0.99995309 85.26 0 0 0 - 1000 1 3969 0.99995309 85.26 0 0 0 - 1100 1 3969 0.99995309 85.26 0 0 0 - 1200 1 3969 0.99995309 85.26 0 0 0 - 1300 1 3969 0.99995309 85.26 0 0 0 - 1400 1 3969 0.99995309 85.26 0 0 0 - 1500 1 3969 0.99995309 85.26 0 0 0 - 1600 1 3969 0.99995309 85.26 0 0 0 - 1700 1 3969 0.99995309 85.26 0 0 0 - 1800 1 3969 0.99995309 85.26 0 0 0 - 1900 1 3969 0.99995309 85.26 0 0 0 - 2000 1 3969 0.99995309 85.26 0 0 0 - 2100 1 3969 0.99995309 85.26 0 0 0 - 2200 1 3969 0.99995309 85.26 0 0 0 - 2300 1 3969 0.99995309 85.26 0 0 0 - 2400 1 3969 0.99995309 85.26 0 0 0 - 2500 1 3969 0.99995309 85.26 0 0 0 - 2600 1 3969 0.99995309 85.26 0 0 0 - 2700 1 3969 0.99995309 85.26 0 0 0 - 2800 1 3969 0.99995309 85.26 0 0 0 - 2900 1 3969 0.99995309 85.26 0 0 0 - 3000 1 3969 0.99995309 85.26 0 0 0 - 3100 1 3969 0.99995309 85.26 0 0 0 - 3200 1 3969 0.99995309 85.26 0 0 0 - 3300 1 3969 0.99995309 85.26 0 0 0 - 3400 1 3969 0.99995309 85.26 0 0 0 - 3500 1 3969 0.99995309 85.26 0 0 0 - 3600 1 3969 0.99995309 85.26 0 0 0 - 3700 1 3969 0.99995309 85.26 0 0 0 - 3800 1 3969 0.99995309 85.26 0 0 0 - 3900 1 3969 0.99995309 85.26 0 0 0 - 4000 1 3969 0.99995309 85.26 0 0 0 - 4100 1 3969 0.99995309 85.26 0 0 0 - 4200 1 3969 0.99995309 85.26 0 0 0 - 4300 1 3969 0.99995309 85.26 0 0 0 - 4400 1 3969 0.99995309 85.26 0 0 0 - 4500 1 3969 0.99995309 85.26 0 0 0 - 4600 1 3969 0.99995309 85.26 0 0 0 - 4700 1 3969 0.99995309 85.26 0 0 0 - 4800 1 3969 0.99995309 85.26 0 0 0 - 4900 1 3969 0.99995309 85.26 0 0 0 - 5000 1 3969 0.99995309 85.26 0 0 0 -Loop time of 10.5758 on 1 procs for 5000 steps with 21316 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 5.91816 (55.9592) -Comm time (%) = 0.92819 (8.77652) -Outpt time (%) = 0.661721 (6.25691) -Other time (%) = 3.06777 (29.0073) - -Nlocal: 21316 ave 21316 max 21316 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 5000 -Dangerous builds = 0 diff --git a/examples/srd/log.srd.pure.28Mar11.linux.4 b/examples/srd/log.srd.pure.28Mar11.linux.4 deleted file mode 100644 index 07080658dc..0000000000 --- a/examples/srd/log.srd.pure.28Mar11.linux.4 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (27 Mar 2011) -# 2d SRD only test - -units lj -atom_style atomic -atom_modify first empty -dimension 2 - -# create box with big lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) - 2 by 2 by 1 processor grid - -# add SRD particles as hi density lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region plane block 0 10 0 10 -0.001 0.001 -lattice sq 85.0 -Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 -create_atoms 1 region plane -Created 21316 atoms - -group empty type 2 -0 atoms in group empty - -mass 1 0.01 -velocity all create 1.0 593849 loop geom - -# settings - need dummy empty group to enable no communication - -neighbor 0.3 bin -neigh_modify delay 1 every 1 check no - -communicate single group empty - -# timestep is big and SRD frequency is 1 - -timestep 0.02 - -fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip -fix 2 all enforce2d - -# diagnostics - -thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] -thermo 100 -dump 1 all atom 250 dump.srd.pure - -run 5000 -SRD info: - SRD/big particles = 21316 0 - big particle diameter max/min = 0 1e+20 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 63 63 1 - SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 - SRD per actual grid cell = 5.37062 - SRD viscosity = 0.439647 - big/SRD mass density ratio = 0 - # of rescaled SRD velocities = 0 - ave/max all velocity = 13.2735 24.2873 -Memory usage per processor = 1.34973 Mbytes -Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] - 0 1 0 0.99995309 85.26 0 0 0 - 100 1 3969 0.99995309 85.26 0 0 0 - 200 1 3969 0.99995309 85.26 0 0 0 - 300 1 3969 0.99995309 85.26 0 0 0 - 400 1 3969 0.99995309 85.26 0 0 0 - 500 1 3969 0.99995309 85.26 0 0 0 - 600 1 3969 0.99995309 85.26 0 0 0 - 700 1 3969 0.99995309 85.26 0 0 0 - 800 1 3969 0.99995309 85.26 0 0 0 - 900 1 3969 0.99995309 85.26 0 0 0 - 1000 1 3969 0.99995309 85.26 0 0 0 - 1100 1 3969 0.99995309 85.26 0 0 0 - 1200 1 3969 0.99995309 85.26 0 0 0 - 1300 1 3969 0.99995309 85.26 0 0 0 - 1400 1 3969 0.99995309 85.26 0 0 0 - 1500 1 3969 0.99995309 85.26 0 0 0 - 1600 1 3969 0.99995309 85.26 0 0 0 - 1700 1 3969 0.99995309 85.26 0 0 0 - 1800 1 3969 0.99995309 85.26 0 0 0 - 1900 1 3969 0.99995309 85.26 0 0 0 - 2000 1 3969 0.99995309 85.26 0 0 0 - 2100 1 3969 0.99995309 85.26 0 0 0 - 2200 1 3969 0.99995309 85.26 0 0 0 - 2300 1 3969 0.99995309 85.26 0 0 0 - 2400 1 3969 0.99995309 85.26 0 0 0 - 2500 1 3969 0.99995309 85.26 0 0 0 - 2600 1 3969 0.99995309 85.26 0 0 0 - 2700 1 3969 0.99995309 85.26 0 0 0 - 2800 1 3969 0.99995309 85.26 0 0 0 - 2900 1 3969 0.99995309 85.26 0 0 0 - 3000 1 3969 0.99995309 85.26 0 0 0 - 3100 1 3969 0.99995309 85.26 0 0 0 - 3200 1 3969 0.99995309 85.26 0 0 0 - 3300 1 3969 0.99995309 85.26 0 0 0 - 3400 1 3969 0.99995309 85.26 0 0 0 - 3500 1 3969 0.99995309 85.26 0 0 0 - 3600 1 3969 0.99995309 85.26 0 0 0 - 3700 1 3969 0.99995309 85.26 0 0 0 - 3800 1 3969 0.99995309 85.26 0 0 0 - 3900 1 3969 0.99995309 85.26 0 0 0 - 4000 1 3969 0.99995309 85.26 0 0 0 - 4100 1 3969 0.99995309 85.26 0 0 0 - 4200 1 3969 0.99995309 85.26 0 0 0 - 4300 1 3969 0.99995309 85.26 0 0 0 - 4400 1 3969 0.99995309 85.26 0 0 0 - 4500 1 3969 0.99995309 85.26 0 0 0 - 4600 1 3969 0.99995309 85.26 0 0 0 - 4700 1 3969 0.99995309 85.26 0 0 0 - 4800 1 3969 0.99995309 85.26 0 0 0 - 4900 1 3969 0.99995309 85.26 0 0 0 - 5000 1 3969 0.99995309 85.26 0 0 0 -Loop time of 3.44932 on 4 procs for 5000 steps with 21316 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 1.42294 (41.2527) -Comm time (%) = 0.748812 (21.709) -Outpt time (%) = 0.539738 (15.6476) -Other time (%) = 0.737835 (21.3907) - -Nlocal: 5329 ave 5381 max 5260 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 5000 -Dangerous builds = 0 diff --git a/examples/tad/log.tad.0.28Mar11.linux.3 b/examples/tad/log.tad.0.28Mar11.linux.3 deleted file mode 100644 index 93ce62aad1..0000000000 --- a/examples/tad/log.tad.0.28Mar11.linux.3 +++ /dev/null @@ -1,7530 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 0 -# temperature accelerated dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperatures -variable tlo equal 1800.0 -variable thi equal 2400.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create ${thi} 5287286 mom yes rot yes dist gaussian -velocity all create 2400 5287286 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nve -fix 2 all langevin ${thi} ${thi} 0.1 48278 -fix 2 all langevin 2400 ${thi} 0.1 48278 -fix 2 all langevin 2400 2400 0.1 48278 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 2397.3877 -2211.666 0 -2053.6238 16437.395 - 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 - 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 - 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 - 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 - 50 1355.5121 -2075.899 0 -1986.54 15232.765 - 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 - 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 - 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 - 90 1856.846 -2074.3867 0 -1951.9784 14679.213 - 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 - 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 - 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 - 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 - 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 - 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 - 160 2250.38 -2061.9776 0 -1913.6265 14775.208 - 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 - 180 2133.2342 -2054.0585 0 -1913.43 14703.698 - 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 - 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 - 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 - 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 - 230 2236.7528 -2050.463 0 -1903.0103 15555.164 - 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 - 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 - 260 2315.568 -2051.1362 0 -1898.4877 16359.564 - 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 - 280 2309.251 -2049.7917 0 -1897.5597 14754.994 - 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 - 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 - 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 - 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 - 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 - 340 2310.4682 -2042.508 0 -1890.1957 16597.877 - 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 - 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 - 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 - 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 - 390 2241.238 -2035.6191 0 -1887.8707 16413.388 - 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 - 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 - 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 - 430 2419.621 -2039.4524 0 -1879.9446 17277.841 - 440 2400.3962 -2036.392 0 -1878.1515 17353.749 - 450 2400.084 -2034.8541 0 -1876.6341 17301.395 - 460 2443.232 -2038.2591 0 -1877.1947 15880.125 - 470 2399.563 -2032.3026 0 -1874.117 14524.504 - 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 - 490 2257.134 -2030.7105 0 -1881.9142 13267.538 - 500 2303.4365 -2033.254 0 -1881.4053 13303.626 - 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 - 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 - 530 2244.3528 -2036.563 0 -1888.6093 13611.835 - 540 2289.2186 -2033.577 0 -1882.6656 14593.524 - 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 - 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 - 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 - 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 - 590 2483.692 -2034.8435 0 -1871.1118 16533.816 - 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 - 610 2369.1226 -2030.2599 0 -1874.081 15171.807 - 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 - 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 - 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 - 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 - 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 - 670 2379.955 -2030.0505 0 -1873.1575 15633.06 - 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 - 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 - 700 2475.846 -2034.693 0 -1871.4786 18851.309 - 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 - 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 - 730 2435.1585 -2037.6942 0 -1877.162 16882.364 - 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 - 750 2326.452 -2029.9922 0 -1876.6263 16117.229 - 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 - 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 - 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 - 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 - 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 - 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 - 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 - 830 2323.0047 -2033.1056 0 -1879.967 17703.971 - 840 2498.7372 -2040.984 0 -1876.2606 17876.907 - 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 - 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 - 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 - 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 - 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 - 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 - 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 - 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 - 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 - 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 - 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 - 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 - 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 - 980 2477.0203 -2028.29 0 -1864.9982 14789.439 - 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 - 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 -Loop time of 4.16252 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 4.03064 (96.8317) -Neigh time (%) = 0.055268 (1.32775) -Comm time (%) = 0.0145707 (0.350045) -Outpt time (%) = 0.00133395 (0.0320467) -Other time (%) = 0.0607078 (1.45844) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1021 ave 1021 max 1021 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13046 ave 13046 max 13046 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13046 -Ave neighs/atom = 25.5303 -Neighbor list builds = 56 -Dangerous builds = 0 - -# Eliminate COM motion -velocity all zero linear - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute event all event/displace 1.0 - -unfix 1 -unfix 2 -fix 1 all nvt temp ${thi} ${thi} 0.1 -fix 1 all nvt temp 2400 ${thi} 0.1 -fix 1 all nvt temp 2400 2400 0.1 - -# tad nsteps nevent tlo thi delta_conf tmax compute -# [min etol ftol niter neval] -# [neb etol_neb ftol_neb n1steps n2steps nevery] -# [min_style min_style] -# [neb_style min_style] -# [neb_log logfile] - -tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -WARNING: Resetting reneighboring criteria during TAD -Memory usage per processor = 4.42542 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 - 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 - 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 - 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 -Loop time of 0.0959098 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.94753371 -2213.26863148 -2213.28029768 - Force two-norm initial, final = 70.3784 0.377272 - Force max component initial, final = 5.75308 0.037084 - Final line search alpha, max atom move = 0.0625 0.00231775 - Iterations, force evaluations = 22 50 - -Pair time (%) = 0.0917823 (95.6965) -Neigh time (%) = 0.00188613 (1.96657) -Comm time (%) = 0.000712633 (0.743024) -Outpt time (%) = 0.000197887 (0.206327) -Other time (%) = 0.00133085 (1.38761) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 - 1010 2430.8524 -2024.8049 -2024.8049 15955.259 -15955.259 - 1020 2538.6303 -2031.991 -2031.991 14995.221 -14995.221 - 1030 2462.1503 -2027.1591 -2027.1591 15332.692 -15332.692 - 1040 2392.0666 -2022.8547 -2022.8547 14546.483 -14546.483 - 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 -Loop time of 0.214053 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 - 1060 2391.548 -2211.3265 -2211.3265 12874.718 -12874.718 - 1070 2391.548 -2213.2873 -2213.2873 13039.481 -13039.481 - 1071 2391.548 -2213.3077 -2213.3077 13039.313 -13039.313 -Loop time of 0.090832 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.13753129 -2213.28726611 -2213.30768807 - Force two-norm initial, final = 69.8993 0.393595 - Force max component initial, final = 5.77386 0.0351926 - Final line search alpha, max atom move = 0.0625 0.00219954 - Iterations, force evaluations = 21 47 - -Pair time (%) = 0.0868855 (95.6551) -Neigh time (%) = 0.0018971 (2.08858) -Comm time (%) = 0.00064683 (0.712116) -Outpt time (%) = 0.000193119 (0.212611) -Other time (%) = 0.0012095 (1.33158) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 - 1060 2433.3397 -2026.2331 -2026.2331 11989.04 -11989.04 - 1070 2394.7085 -2024.0644 -2024.0644 12890.98 -12890.98 - 1080 2447.1852 -2027.9573 -2027.9573 15042.869 -15042.869 - 1090 2479.7814 -2030.6386 -2030.6386 15965.016 -15965.016 - 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 -Loop time of 0.213652 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 - 1122 2468.7135 -2213.2998 -2213.2998 13547.274 -13547.274 -Loop time of 0.076653 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.6053966 -2213.28959352 -2213.29983791 - Force two-norm initial, final = 69.6046 0.748699 - Force max component initial, final = 5.74698 0.0726766 - Final line search alpha, max atom move = 0.027558 0.00200282 - Iterations, force evaluations = 22 38 - -Pair time (%) = 0.0721014 (94.062) -Neigh time (%) = 0.00285006 (3.71813) -Comm time (%) = 0.000585079 (0.763283) -Outpt time (%) = 0 (0) -Other time (%) = 0.00111651 (1.45658) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 - 1110 2451.6884 -2030.3548 -2030.3548 14779.279 -14779.279 - 1120 2404.8236 -2028.2901 -2028.2901 15236.935 -15236.935 - 1130 2391.6671 -2028.5628 -2028.5628 15738.052 -15738.052 - 1140 2416.3849 -2031.4775 -2031.4775 14899.381 -14899.381 - 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 -Loop time of 0.214234 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 - 1171 2319.5029 -2210.3277 -2210.3277 13036.336 -13036.336 -Loop time of 0.073966 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.4849309 -2210.31026004 -2210.32771293 - Force two-norm initial, final = 68.6653 0.761559 - Force max component initial, final = 6.34931 0.141109 - Final line search alpha, max atom move = 0.0882148 0.0124479 - Iterations, force evaluations = 21 34 - -Pair time (%) = 0.0705082 (95.3252) -Neigh time (%) = 0.00192308 (2.59996) -Comm time (%) = 0.000500679 (0.676904) -Outpt time (%) = 0 (0) -Other time (%) = 0.00103402 (1.39797) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767 - 1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767 - 1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 - 1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 - 1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 - 1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 - 1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266 - 1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 - 1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772 - 1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685 - 1260 6.9266876e-07 -2213.335 -2213.335 -3382.8786 3382.8786 - 1270 2.453671e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094 - 1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265 - 1290 2.0058261e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945 - 1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667 - 1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336 - 1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536 - 1330 9.9923777e-10 -2213.3374 -2213.3374 -3383.343 3383.343 - 1340 9.207077e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976 - 1350 3.8821104e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 -Loop time of 0.342419 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.28029768 -2213.33738596 -2213.33738618 - Force two-norm initial, final = 0.377272 0.00293675 - Force max component initial, final = 0.037084 0.000222795 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.290366 (84.7985) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00246382 (0.719533) -Outpt time (%) = 0.00215912 (0.630549) -Other time (%) = 0.04743 (13.8515) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 - 1360 7.449062e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994 - 1370 8.1671744e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994 - 1380 3.9871052e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994 - 1390 2.1411224e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994 - 1400 8.3861101e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993 - 1410 3.9136339e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989 - 1420 1.3058281e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979 - 1430 3.9376016e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943 - 1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952 - 1450 4.3961136e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 - 1460 2.7985248e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964 - 1470 3.699996e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936 - 1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959 - 1490 5.9452008e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 1500 8.9296209e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948 -Loop time of 0.273322 on 1 procs for 160 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738618 -2213.33738907 -2213.33738907 - Force two-norm initial, final = 0.00293675 0.000224324 - Force max component initial, final = 0.000222795 1.76742e-05 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 160 160 - -Pair time (%) = 0.523599 (191.568) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00443172 (1.62143) -Outpt time (%) = 0.00372267 (1.36201) -Other time (%) = -0.258431 (-94.5519) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1150 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 - 1160 2450.0338 -2030.964 -2030.964 15707.188 -15707.188 - 1170 2402.5655 -2029.5783 -2029.5783 14515.153 -14515.153 - 1180 2336.3203 -2026.9385 -2026.9385 12243.853 -12243.853 - 1190 2360.3644 -2030.1854 -2030.1854 11312.246 -11312.246 - 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 -Loop time of 0.213393 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 - 1220 2316.7172 -2213.2984 -2213.2984 12524.214 -12524.214 -Loop time of 0.0844159 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.82067407 -2213.28714333 -2213.29839385 - Force two-norm initial, final = 68.8953 0.36274 - Force max component initial, final = 5.69006 0.0348831 - Final line search alpha, max atom move = 0.0625 0.00218019 - Iterations, force evaluations = 20 44 - -Pair time (%) = 0.0807405 (95.646) -Neigh time (%) = 0.001894 (2.24365) -Comm time (%) = 0.000638247 (0.756074) -Outpt time (%) = 0 (0) -Other time (%) = 0.00114322 (1.35427) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 - 1210 2316.583 -2030.1085 -2030.1085 13835.71 -13835.71 - 1220 2378.8484 -2035.3052 -2035.3052 14727.641 -14727.641 - 1230 2451.3662 -2041.0839 -2041.0839 14467.169 -14467.169 - 1240 2350.9008 -2035.3342 -2035.3342 15412.774 -15412.774 - 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 -Loop time of 0.212449 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 - 1270 2313.8867 -2213.2988 -2213.2988 12509.022 -12509.022 -Loop time of 0.0849791 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.58917598 -2213.27814112 -2213.29880222 - Force two-norm initial, final = 69.1923 0.521018 - Force max component initial, final = 5.56363 0.0501049 - Final line search alpha, max atom move = 0.0625 0.00313156 - Iterations, force evaluations = 20 44 - -Pair time (%) = 0.0822842 (96.8288) -Neigh time (%) = 0.000952959 (1.1214) -Comm time (%) = 0.000582695 (0.685692) -Outpt time (%) = 0 (0) -Other time (%) = 0.00115919 (1.36409) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14106 ave 14106 max 14106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14106 -Ave neighs/atom = 27.6047 -Neighbor list builds = 1 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 - 1260 2345.5415 -2036.1713 -2036.1713 14374.94 -14374.94 - 1270 2401.1805 -2040.2143 -2040.2143 14399.3 -14399.3 - 1280 2366.7647 -2038.2481 -2038.2481 14885.572 -14885.572 - 1290 2318.5977 -2035.2931 -2035.2931 14569.854 -14569.854 - 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 -Loop time of 0.212381 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 - 1322 2239.5607 -2213.3188 -2213.3188 11997.117 -11997.117 -Loop time of 0.097399 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.15623526 -2213.30669537 -2213.31877301 - Force two-norm initial, final = 69.3585 0.302025 - Force max component initial, final = 5.63808 0.0350198 - Final line search alpha, max atom move = 0.0532945 0.00186636 - Iterations, force evaluations = 22 52 - -Pair time (%) = 0.0934634 (95.9593) -Neigh time (%) = 0.00190592 (1.95681) -Comm time (%) = 0.000712633 (0.731664) -Outpt time (%) = 0 (0) -Other time (%) = 0.00131702 (1.35219) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 - 1310 2242.8166 -2030.2642 -2030.2642 12487.993 -12487.993 - 1320 2307.2634 -2034.2444 -2034.2444 13320.571 -13320.571 - 1330 2321.1775 -2034.7961 -2034.7961 14955.824 -14955.824 - 1340 2307.6849 -2033.4757 -2033.4757 16176.297 -16176.297 - 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 -Loop time of 0.214306 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 - 1373 2337.9317 -2213.3089 -2213.3089 12672.3 -12672.3 -Loop time of 0.0947149 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.97795686 -2213.30100263 -2213.3089301 - Force two-norm initial, final = 68.9357 0.273115 - Force max component initial, final = 6.15529 0.0256468 - Final line search alpha, max atom move = 0.0581532 0.00149145 - Iterations, force evaluations = 23 50 - -Pair time (%) = 0.090837 (95.9057) -Neigh time (%) = 0.00188589 (1.99112) -Comm time (%) = 0.000704765 (0.744091) -Outpt time (%) = 0 (0) -Other time (%) = 0.00128722 (1.35905) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 - 1360 2379.7013 -2037.2005 -2037.2005 15576.415 -15576.415 - 1370 2328.7096 -2033.2987 -2033.2987 16212.536 -16212.536 - 1380 2372.7819 -2035.6476 -2035.6476 16211 -16211 - 1390 2384.0756 -2035.8152 -2035.8152 14631.898 -14631.898 - 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 -Loop time of 0.212179 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 - 1421 2335.1993 -2213.2409 -2213.2409 12643.486 -12643.486 -Loop time of 0.0747871 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.02526822 -2213.21964825 -2213.24088219 - Force two-norm initial, final = 70.6909 0.497654 - Force max component initial, final = 6.9718 0.0742048 - Final line search alpha, max atom move = 0.0465974 0.00345775 - Iterations, force evaluations = 21 36 - -Pair time (%) = 0.0712602 (95.284) -Neigh time (%) = 0.00190902 (2.5526) -Comm time (%) = 0.000535488 (0.716016) -Outpt time (%) = 0 (0) -Other time (%) = 0.00108242 (1.44733) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 - 1410 2354.9257 -2032.7295 -2032.7295 14319.623 -14319.623 - 1420 2378.0922 -2033.6267 -2033.6267 15413.843 -15413.843 - 1430 2351.2257 -2031.2228 -2031.2228 15906.851 -15906.851 - 1440 2313.74 -2028.0917 -2028.0917 15302.028 -15302.028 - 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 -Loop time of 0.214144 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 - 1476 2325.0789 -2213.3205 -2213.3205 12583.713 -12583.713 -Loop time of 0.104609 on 1 procs for 26 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.12374332 -2213.30314048 -2213.32054972 - Force two-norm initial, final = 68.546 0.355936 - Force max component initial, final = 5.95446 0.0457529 - Final line search alpha, max atom move = 0.0806527 0.0036901 - Iterations, force evaluations = 26 54 - -Pair time (%) = 0.0995994 (95.2111) -Neigh time (%) = 0.00282502 (2.70055) -Comm time (%) = 0.00077343 (0.739353) -Outpt time (%) = 0 (0) -Other time (%) = 0.0014112 (1.34902) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 - 1460 2284.4662 -2024.6435 -2024.6435 15892.614 -15892.614 - 1470 2391.1728 -2030.8171 -2030.8171 15498.479 -15498.479 - 1480 2428.9773 -2032.413 -2032.413 14397.915 -14397.915 - 1490 2424.1657 -2031.2942 -2031.2942 14902.55 -14902.55 - 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 -Loop time of 0.215198 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 - 1521 2447.1067 -2213.2962 -2213.2962 13420.954 -13420.954 -Loop time of 0.0922542 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.09294403 -2213.28651282 -2213.29624754 - Force two-norm initial, final = 71.5021 0.394527 - Force max component initial, final = 6.93406 0.0395161 - Final line search alpha, max atom move = 0.0625 0.00246975 - Iterations, force evaluations = 21 49 - -Pair time (%) = 0.0893629 (96.8659) -Neigh time (%) = 0.000966072 (1.04719) -Comm time (%) = 0.000662088 (0.717679) -Outpt time (%) = 0 (0) -Other time (%) = 0.00126314 (1.3692) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14212 ave 14212 max 14212 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14212 -Ave neighs/atom = 27.8121 -Neighbor list builds = 1 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 - 1510 2443.6577 -2031.2286 -2031.2286 15628.885 -15628.885 - 1520 2488.9026 -2033.6953 -2033.6953 15808.791 -15808.791 - 1530 2459.4391 -2031.3676 -2031.3676 17378.949 -17378.949 - 1540 2338.2349 -2023.0841 -2023.0841 17953.364 -17953.364 - 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 -Loop time of 0.214156 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 - 1570 2332.3338 -2213.2368 -2213.2368 12622.371 -12622.371 -Loop time of 0.070317 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.37445008 -2213.21878408 -2213.23675492 - Force two-norm initial, final = 71.9734 0.469509 - Force max component initial, final = 5.93253 0.0569166 - Final line search alpha, max atom move = 0.0415942 0.0023674 - Iterations, force evaluations = 20 33 - -Pair time (%) = 0.0669079 (95.1517) -Neigh time (%) = 0.00190282 (2.70606) -Comm time (%) = 0.000494242 (0.702876) -Outpt time (%) = 0 (0) -Other time (%) = 0.00101209 (1.43932) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767 - 1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767 - 1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 - 1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 - 1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 - 1610 6.6622248e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 - 1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635 - 1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598 - 1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764 - 1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536 - 1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554 - 1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631 - 1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703 - 1690 1.9610674e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015 - 1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943 - 1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201 - 1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906 -Loop time of 0.284376 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28029768 -2213.33738185 -2213.33738254 - Force two-norm initial, final = 0.377272 0.00622571 - Force max component initial, final = 0.037084 0.000542578 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.242424 (85.2476) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00208235 (0.732252) -Outpt time (%) = 0.00177121 (0.622842) -Other time (%) = 0.0380988 (13.3973) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 - 1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906 -Loop time of 0.00381088 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738254 -2213.33738254 -2213.33738254 - Force two-norm initial, final = 0.00622571 0.00622571 - Force max component initial, final = 0.000542578 0.000542578 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.245461 (6441.05) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00210619 (55.2678) -Outpt time (%) = 0.00177121 (46.4777) -Other time (%) = -0.245527 (-6442.79) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1550 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 - 1560 2437.8965 -2031.1344 -2031.1344 15018.495 -15018.495 - 1570 2450.0556 -2031.657 -2031.657 14645.896 -14645.896 - 1580 2419.2295 -2029.4355 -2029.4355 15853.042 -15853.042 - 1590 2318.7301 -2022.6226 -2022.6226 16296.975 -16296.975 - 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 -Loop time of 0.215737 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 - 1623 2364.4581 -2213.28 -2213.28 12846.272 -12846.272 -Loop time of 0.0801179 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.41313107 -2213.25949829 -2213.27996825 - Force two-norm initial, final = 69.0138 0.527909 - Force max component initial, final = 5.99602 0.0845644 - Final line search alpha, max atom move = 0.0593485 0.00501877 - Iterations, force evaluations = 23 37 - -Pair time (%) = 0.0755591 (94.3099) -Neigh time (%) = 0.00285387 (3.56209) -Comm time (%) = 0.00056386 (0.703787) -Outpt time (%) = 0 (0) -Other time (%) = 0.00114107 (1.42424) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 - 1610 2354.0414 -2024.4305 -2024.4305 15736.559 -15736.559 - 1620 2396.4917 -2026.9072 -2026.9072 16342.979 -16342.979 - 1630 2430.595 -2028.8291 -2028.8291 15892.469 -15892.469 - 1640 2410.6411 -2027.2313 -2027.2313 14717.705 -14717.705 - 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 -Loop time of 0.215225 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 - 1673 2392.4298 -2213.2735 -2213.2735 13051.208 -13051.208 -Loop time of 0.0810978 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.77299308 -2213.25586756 -2213.27350161 - Force two-norm initial, final = 71.6522 0.710386 - Force max component initial, final = 7.10749 0.0913007 - Final line search alpha, max atom move = 0.0970738 0.00886291 - Iterations, force evaluations = 23 39 - -Pair time (%) = 0.0764945 (94.3237) -Neigh time (%) = 0.00284457 (3.50758) -Comm time (%) = 0.000593662 (0.732032) -Outpt time (%) = 0 (0) -Other time (%) = 0.00116515 (1.43672) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 - 1660 2451.4112 -2029.4204 -2029.4204 15101.457 -15101.457 - 1670 2443.5878 -2028.7181 -2028.7181 16758.594 -16758.594 - 1680 2398.0057 -2025.5787 -2025.5787 16811.812 -16811.812 - 1690 2453.358 -2029.1268 -2029.1268 16019.103 -16019.103 - 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 -Loop time of 0.214025 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 - 1726 2414.2831 -2213.3246 -2213.3246 13197.287 -13197.287 -Loop time of 0.120213 on 1 procs for 26 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.49205529 -2213.30279569 -2213.32463058 - Force two-norm initial, final = 70.0227 0.42376 - Force max component initial, final = 6.29725 0.0581802 - Final line search alpha, max atom move = 0.028783 0.0016746 - Iterations, force evaluations = 26 65 - -Pair time (%) = 0.115846 (96.3676) -Neigh time (%) = 0.00190187 (1.58208) -Comm time (%) = 0.000890732 (0.740961) -Outpt time (%) = 0 (0) -Other time (%) = 0.00157404 (1.30938) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 - 1710 2385.47 -2024.5596 -2024.5596 16974.622 -16974.622 - 1720 2406.5986 -2025.9141 -2025.9141 15614.91 -15614.91 - 1730 2400.3226 -2025.4617 -2025.4617 13759.796 -13759.796 - 1740 2338.2894 -2021.3223 -2021.3223 12772.041 -12772.041 - 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 -Loop time of 0.216064 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 - 1770 2316.9935 -2213.3014 -2213.3014 12528.09 -12528.09 -Loop time of 0.0813591 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2019.79140152 -2213.28686383 -2213.3013638 - Force two-norm initial, final = 70.8548 0.428751 - Force max component initial, final = 5.71038 0.0410237 - Final line search alpha, max atom move = 0.0625 0.00256398 - Iterations, force evaluations = 20 41 - -Pair time (%) = 0.0777586 (95.5744) -Neigh time (%) = 0.00190496 (2.34143) -Comm time (%) = 0.000594616 (0.730853) -Outpt time (%) = 0 (0) -Other time (%) = 0.00110102 (1.35328) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 - 1760 2405.7059 -2025.418 -2025.418 15137.764 -15137.764 - 1770 2438.1695 -2027.2755 -2027.2755 15841.015 -15841.015 - 1780 2502.8132 -2031.2851 -2031.2851 14500.989 -14500.989 - 1790 2443.863 -2027.1985 -2027.1985 14965.597 -14965.597 - 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 -Loop time of 0.21443 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 - 1821 2405.2674 -2213.2836 -2213.2836 13129.174 -13129.174 -Loop time of 0.0897079 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.48213691 -2213.26771601 -2213.28363816 - Force two-norm initial, final = 70.4444 0.430263 - Force max component initial, final = 5.80469 0.0500395 - Final line search alpha, max atom move = 0.0625 0.00312747 - Iterations, force evaluations = 21 46 - -Pair time (%) = 0.0859733 (95.8369) -Neigh time (%) = 0.00189686 (2.11448) -Comm time (%) = 0.000650406 (0.725027) -Outpt time (%) = 0 (0) -Other time (%) = 0.00118732 (1.32355) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 - 1810 2435.4157 -2026.2456 -2026.2456 16188.616 -16188.616 - 1820 2550.7144 -2033.613 -2033.613 15129.687 -15129.687 - 1830 2471.3377 -2028.2167 -2028.2167 14861.502 -14861.502 - 1840 2372.2352 -2021.6062 -2021.6062 14417.267 -14417.267 - 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 -Loop time of 0.215256 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 - 1873 2376.2285 -2213.2666 -2213.2666 12928.482 -12928.482 -Loop time of 0.10092 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2021.74913752 -2213.25478708 -2213.26656047 - Force two-norm initial, final = 69.7667 0.525739 - Force max component initial, final = 5.72779 0.0674755 - Final line search alpha, max atom move = 0.0504634 0.00340504 - Iterations, force evaluations = 23 54 - -Pair time (%) = 0.0968995 (96.0162) -Neigh time (%) = 0.0018959 (1.87862) -Comm time (%) = 0.00075841 (0.751496) -Outpt time (%) = 0 (0) -Other time (%) = 0.00136614 (1.35369) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14254 ave 14254 max 14254 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14254 -Ave neighs/atom = 27.8943 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 - 1860 2407.6109 -2023.6441 -2023.6441 11287.058 -11287.058 - 1870 2355.5987 -2019.9978 -2019.9978 11705.03 -11705.03 - 1880 2412.2234 -2023.4647 -2023.4647 14028.114 -14028.114 - 1890 2469.2398 -2026.9293 -2026.9293 15514.265 -15514.265 - 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 -Loop time of 0.21581 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 - 1922 2451.8514 -2213.2983 -2213.2983 13457.682 -13457.682 -Loop time of 0.078032 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.54874146 -2213.27793659 -2213.29830868 - Force two-norm initial, final = 70.348 0.511197 - Force max component initial, final = 6.72633 0.0814856 - Final line search alpha, max atom move = 0.067995 0.00554061 - Iterations, force evaluations = 22 38 - -Pair time (%) = 0.073456 (94.1358) -Neigh time (%) = 0.00284791 (3.64967) -Comm time (%) = 0.000581264 (0.744905) -Outpt time (%) = 0 (0) -Other time (%) = 0.00114679 (1.46964) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 - 1910 2474.6487 -2026.8909 -2026.8909 15097.404 -15097.404 - 1920 2486.8776 -2027.6232 -2027.6232 15112.4 -15112.4 - 1930 2462.5329 -2026.053 -2026.053 16265.725 -16265.725 - 1940 2468.7884 -2026.5977 -2026.5977 16342.063 -16342.063 - 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 -Loop time of 0.215226 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 - 1975 2454.4705 -2210.3201 -2210.3201 13872.834 -13872.834 -Loop time of 0.0962548 on 1 procs for 25 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.89138161 -2210.30231606 -2210.32008704 - Force two-norm initial, final = 68.0079 0.420868 - Force max component initial, final = 5.77343 0.164469 - Final line search alpha, max atom move = 0.0625 0.0102793 - Iterations, force evaluations = 25 47 - -Pair time (%) = 0.091346 (94.9002) -Neigh time (%) = 0.00286627 (2.97779) -Comm time (%) = 0.000692844 (0.719802) -Outpt time (%) = 0 (0) -Other time (%) = 0.00134969 (1.4022) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14226 ave 14226 max 14226 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14226 -Ave neighs/atom = 27.8395 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767 - 1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767 - 1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 - 1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 - 2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 - 2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 - 2020 2.92688e-06 -2213.2818 -2213.2818 -3389.628 3389.628 - 2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 - 2040 3.1566774e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782 - 2050 7.1239417e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933 - 2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796 - 2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838 - 2080 7.1178339e-06 -2213.332 -2213.332 -3384.0174 3384.0174 - 2090 1.4015266e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306 - 2100 5.9358092e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756 - 2110 3.4097886e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311 - 2120 4.1894928e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086 - 2130 1.7180477e-06 -2213.3364 -2213.3364 -3383.497 3383.497 - 2140 7.9993651e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439 - 2150 9.7971514e-10 -2213.3372 -2213.3372 -3383.418 3383.418 -Loop time of 0.352979 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.28029768 -2213.33716526 -2213.33716526 - Force two-norm initial, final = 0.377272 0.0163296 - Force max component initial, final = 0.037084 0.001296 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.290643 (82.3401) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00250363 (0.709287) -Outpt time (%) = 0.00217009 (0.614792) -Other time (%) = 0.057662 (16.3358) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.3372 -2213.3372 -3383.418 3383.418 - 2160 2.3031487e-13 -2213.3372 -2213.3372 -3383.418 3383.418 - 2170 2.5254881e-12 -2213.3372 -2213.3372 -3383.418 3383.418 - 2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418 - 2190 6.6471188e-11 -2213.3372 -2213.3372 -3383.418 3383.418 - 2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418 - 2210 1.3136502e-09 -2213.3372 -2213.3372 -3383.418 3383.418 - 2220 5.9413551e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182 - 2230 4.5559861e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177 - 2240 7.8102536e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116 - 2250 1.5359725e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037 - 2260 6.088993e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001 - 2263 2.0369854e-09 -2213.3373 -2213.3373 -3383.4 3383.4 -Loop time of 0.204401 on 1 procs for 113 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33716526 -2213.33733501 -2213.33733534 - Force two-norm initial, final = 0.0163296 0.00794995 - Force max component initial, final = 0.001296 0.000626361 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 113 113 - -Pair time (%) = 0.4561 (223.14) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00391126 (1.91352) -Outpt time (%) = 0.00341916 (1.67277) -Other time (%) = -0.25903 (-126.726) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 1950 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 - 1960 2467.9578 -2026.9423 -2026.9423 15503.375 -15503.375 - 1970 2409.9267 -2023.5373 -2023.5373 14002.928 -14002.928 - 1980 2352.0523 -2020.1461 -2020.1461 11666.254 -11666.254 - 1990 2402.4539 -2023.8795 -2023.8795 11235.638 -11235.638 - 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 -Loop time of 0.21585 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 - 2023 2369.8064 -2213.266 -2213.266 12884.387 -12884.387 -Loop time of 0.100931 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.12839512 -2213.25510432 -2213.26601158 - Force two-norm initial, final = 69.6885 0.558999 - Force max component initial, final = 5.71921 0.0652361 - Final line search alpha, max atom move = 0.0460811 0.00300615 - Iterations, force evaluations = 23 54 - -Pair time (%) = 0.0969212 (96.0273) -Neigh time (%) = 0.00188375 (1.86637) -Comm time (%) = 0.00077486 (0.767714) -Outpt time (%) = 0 (0) -Other time (%) = 0.00135112 (1.33866) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14254 ave 14254 max 14254 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14254 -Ave neighs/atom = 27.8943 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 - 2010 2364.3999 -2022.148 -2022.148 14334.066 -14334.066 - 2020 2461.4242 -2028.9055 -2028.9055 14772.344 -14772.344 - 2030 2538.5128 -2034.478 -2034.478 15027.408 -15027.408 - 2040 2421.285 -2027.3772 -2027.3772 16053.901 -16053.901 - 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 -Loop time of 0.214847 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 - 2070 2388.0324 -2213.2931 -2213.2931 13017.511 -13017.511 -Loop time of 0.0846109 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.87495581 -2213.27597165 -2213.29307589 - Force two-norm initial, final = 70.2281 0.458784 - Force max component initial, final = 5.77591 0.0435487 - Final line search alpha, max atom move = 0.0625 0.00272179 - Iterations, force evaluations = 20 43 - -Pair time (%) = 0.0809367 (95.6575) -Neigh time (%) = 0.00187778 (2.21932) -Comm time (%) = 0.000604391 (0.714318) -Outpt time (%) = 0 (0) -Other time (%) = 0.00119209 (1.40891) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 - 2060 2423.7499 -2028.928 -2028.928 14797.484 -14797.484 - 2070 2477.6452 -2033.2573 -2033.2573 14299.635 -14299.635 - 2080 2408.6175 -2029.5638 -2029.5638 15555.207 -15555.207 - 2090 2372.4039 -2028.0661 -2028.0661 14836.674 -14836.674 - 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 -Loop time of 0.214094 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 - 2120 2282.807 -2213.2156 -2213.2156 12282.723 -12282.723 -Loop time of 0.0873439 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.97276185 -2213.19711006 -2213.21557385 - Force two-norm initial, final = 70.3768 0.533567 - Force max component initial, final = 5.70703 0.043842 - Final line search alpha, max atom move = 0.0625 0.00274013 - Iterations, force evaluations = 20 45 - -Pair time (%) = 0.0836084 (95.7232) -Neigh time (%) = 0.00191808 (2.19601) -Comm time (%) = 0.000638247 (0.730728) -Outpt time (%) = 0 (0) -Other time (%) = 0.00117922 (1.35009) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 - 2110 2303.0425 -2024.9919 -2024.9919 12464.857 -12464.857 - 2120 2360.9763 -2029.4016 -2029.4016 13469.132 -13469.132 - 2130 2363.428 -2030.1043 -2030.1043 15280.156 -15280.156 - 2140 2342.1302 -2029.1946 -2029.1946 16537.826 -16537.826 - 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 -Loop time of 0.214281 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 - 2172 2370.913 -2213.2741 -2213.2741 12894.857 -12894.857 -Loop time of 0.0936451 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.53348965 -2213.25302514 -2213.27406396 - Force two-norm initial, final = 69.2835 0.495764 - Force max component initial, final = 6.18767 0.0542698 - Final line search alpha, max atom move = 0.0913083 0.00495528 - Iterations, force evaluations = 22 48 - -Pair time (%) = 0.0898077 (95.9022) -Neigh time (%) = 0.0018971 (2.02584) -Comm time (%) = 0.000688791 (0.735534) -Outpt time (%) = 0 (0) -Other time (%) = 0.00125146 (1.33639) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 - 2160 2400.3409 -2033.8995 -2033.8995 15589.868 -15589.868 - 2170 2348.0106 -2030.8573 -2030.8573 16356.67 -16356.67 - 2180 2399.9374 -2034.6691 -2034.6691 16392.913 -16392.913 - 2190 2392.6986 -2034.5821 -2034.5821 14814.071 -14814.071 - 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 -Loop time of 0.212808 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 - 2223 2336.5644 -2213.3242 -2213.3242 12661.654 -12661.654 -Loop time of 0.0890141 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.26024694 -2213.31614498 -2213.32423269 - Force two-norm initial, final = 70.9283 0.258479 - Force max component initial, final = 7.02882 0.0290686 - Final line search alpha, max atom move = 0.0625 0.00181679 - Iterations, force evaluations = 23 46 - -Pair time (%) = 0.0851569 (95.6668) -Neigh time (%) = 0.00190997 (2.1457) -Comm time (%) = 0.000678301 (0.762015) -Outpt time (%) = 0 (0) -Other time (%) = 0.00126886 (1.42546) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 - 2210 2363.9784 -2033.4005 -2033.4005 14304.095 -14304.095 - 2220 2380.8813 -2034.8176 -2034.8176 15468.497 -15468.497 - 2230 2334.4264 -2032.0386 -2032.0386 15695.223 -15695.223 - 2240 2300.4389 -2030.0067 -2030.0067 14961.51 -14961.51 - 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 -Loop time of 0.213773 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 - 2274 2320.446 -2213.3097 -2213.3097 12553.201 -12553.201 -Loop time of 0.100468 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.44077479 -2213.29969083 -2213.30965359 - Force two-norm initial, final = 68.1189 0.544409 - Force max component initial, final = 6.02231 0.0685962 - Final line search alpha, max atom move = 0.0411842 0.00282508 - Iterations, force evaluations = 24 53 - -Pair time (%) = 0.0964689 (96.0196) -Neigh time (%) = 0.00190806 (1.89918) -Comm time (%) = 0.000730991 (0.727587) -Outpt time (%) = 0 (0) -Other time (%) = 0.00135994 (1.35361) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 - 2260 2281.9259 -2028.8832 -2028.8832 15752.238 -15752.238 - 2270 2394.7093 -2036.2025 -2036.2025 15297.619 -15297.619 - 2280 2419.656 -2037.661 -2037.661 14545.965 -14545.965 - 2290 2383.4904 -2035.0994 -2035.0994 15599.399 -15599.399 - 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 -Loop time of 0.215505 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 - 2319 2408.8886 -2213.2667 -2213.2667 13151.43 -13151.43 -Loop time of 0.078346 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2036.57712767 -2213.24687627 -2213.26670703 - Force two-norm initial, final = 70.4509 0.398542 - Force max component initial, final = 6.75559 0.0464079 - Final line search alpha, max atom move = 0.0481053 0.00223247 - Iterations, force evaluations = 19 41 - -Pair time (%) = 0.0757813 (96.7265) -Neigh time (%) = 0.000955105 (1.21909) -Comm time (%) = 0.000540733 (0.690186) -Outpt time (%) = 0 (0) -Other time (%) = 0.00106883 (1.36424) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 1 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 - 2310 2405.8437 -2036.1356 -2036.1356 15011.491 -15011.491 - 2320 2425.8321 -2037.2129 -2037.2129 15359.878 -15359.878 - 2330 2368.616 -2033.1838 -2033.1838 16679.877 -16679.877 - 2340 2275.7419 -2026.7338 -2026.7338 16705.722 -16705.722 - 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 -Loop time of 0.212646 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 - 2374 2286.6615 -2213.3234 -2213.3234 12320.682 -12320.682 -Loop time of 0.094703 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.94246229 -2213.30179503 -2213.32344576 - Force two-norm initial, final = 70.9346 0.528633 - Force max component initial, final = 5.77336 0.0645648 - Final line search alpha, max atom move = 0.0836099 0.00539826 - Iterations, force evaluations = 24 49 - -Pair time (%) = 0.090821 (95.9009) -Neigh time (%) = 0.00189376 (1.99968) -Comm time (%) = 0.000695467 (0.734367) -Outpt time (%) = 0 (0) -Other time (%) = 0.00129271 (1.36501) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767 - 2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767 - 2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 - 2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 - 2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 - 2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 - 2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344 - 2430 1.2399435e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397 - 2440 2.9841642e-05 -2213.2986 -2213.2986 -3387.701 3387.701 - 2450 4.9403308e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832 - 2460 1.4808749e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796 - 2470 3.9709017e-07 -2213.3365 -2213.3365 -3383.496 3383.496 - 2480 5.6174535e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027 - 2490 1.4981043e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383 - 2500 3.2618801e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443 - 2510 2.4926517e-07 -2213.337 -2213.337 -3383.4333 3383.4333 - 2520 6.1449672e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874 - 2527 1.4229309e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825 -Loop time of 0.317996 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28029768 -2213.33737305 -2213.33737367 - Force two-norm initial, final = 0.377272 0.00613088 - Force max component initial, final = 0.037084 0.00051678 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.258586 (81.3173) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00223565 (0.703044) -Outpt time (%) = 0.00194287 (0.610974) -Other time (%) = 0.0552318 (17.3687) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825 - 2530 2.3692662e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825 - 2540 7.1113573e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825 - 2550 6.1063685e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825 - 2560 2.8200634e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825 - 2570 1.4626829e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826 - 2580 5.6811534e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828 - 2584 1.0577737e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831 -Loop time of 0.105249 on 1 procs for 57 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737367 -2213.33737372 -2213.33737373 - Force two-norm initial, final = 0.00613088 0.00594804 - Force max component initial, final = 0.00051678 0.000498818 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 57 57 - -Pair time (%) = 0.343178 (326.063) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00294733 (2.80034) -Outpt time (%) = 0.00258875 (2.45964) -Other time (%) = -0.243465 (-231.323) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2350 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 - 2360 2395.299 -2034.9629 -2034.9629 15699.573 -15699.573 - 2370 2438.5648 -2037.0078 -2037.0078 14760.627 -14760.627 - 2380 2420.7931 -2034.9764 -2034.9764 15614.282 -15614.282 - 2390 2314.4768 -2027.0279 -2027.0279 16125.624 -16125.624 - 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 -Loop time of 0.215523 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 - 2420 2359.3582 -2213.2214 -2213.2214 12805.721 -12805.721 -Loop time of 0.077332 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.9123188 -2213.20523845 -2213.22137128 - Force two-norm initial, final = 68.5631 0.564851 - Force max component initial, final = 6.06292 0.0471012 - Final line search alpha, max atom move = 0.0625 0.00294383 - Iterations, force evaluations = 20 37 - -Pair time (%) = 0.0738029 (95.4365) -Neigh time (%) = 0.00190616 (2.4649) -Comm time (%) = 0.000539064 (0.697078) -Outpt time (%) = 0 (0) -Other time (%) = 0.00108385 (1.40156) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 - 2410 2342.2827 -2026.5166 -2026.5166 15404.262 -15404.262 - 2420 2382.5378 -2027.7681 -2027.7681 16163.446 -16163.446 - 2430 2438.3767 -2029.9317 -2029.9317 15993.87 -15993.87 - 2440 2426.9856 -2027.6728 -2027.6728 14792.91 -14792.91 - 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 -Loop time of 0.214651 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 - 2473 2401.5475 -2213.3003 -2213.3003 13119.015 -13119.015 -Loop time of 0.088237 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.55457908 -2213.28937295 -2213.30033868 - Force two-norm initial, final = 71.9936 0.541834 - Force max component initial, final = 7.17566 0.0693126 - Final line search alpha, max atom move = 0.0625 0.00433204 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.0844603 (95.7197) -Neigh time (%) = 0.0019083 (2.1627) -Comm time (%) = 0.00063014 (0.714145) -Outpt time (%) = 0 (0) -Other time (%) = 0.00123835 (1.40343) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14248 ave 14248 max 14248 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14248 -Ave neighs/atom = 27.8826 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 - 2460 2468.118 -2027.564 -2027.564 15393.761 -15393.761 - 2470 2479.5826 -2027.0538 -2027.0538 17035.138 -17035.138 - 2480 2424.6189 -2022.344 -2022.344 17053.507 -17053.507 - 2490 2478.0671 -2024.9216 -2024.9216 16079.338 -16079.338 - 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 -Loop time of 0.214329 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 - 2524 2448.6081 -2213.2752 -2213.2752 13426.238 -13426.238 -Loop time of 0.0919771 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.16465785 -2213.25972634 -2213.27515936 - Force two-norm initial, final = 70.4487 0.521155 - Force max component initial, final = 6.32576 0.0610667 - Final line search alpha, max atom move = 0.0535502 0.00327014 - Iterations, force evaluations = 24 46 - -Pair time (%) = 0.0881498 (95.8388) -Neigh time (%) = 0.00191379 (2.08072) -Comm time (%) = 0.000640154 (0.695993) -Outpt time (%) = 0 (0) -Other time (%) = 0.00127339 (1.38447) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 - 2510 2419.6839 -2019.5788 -2019.5788 17134.22 -17134.22 - 2520 2441.3292 -2020.4113 -2020.4113 15868.184 -15868.184 - 2530 2427.7202 -2018.9948 -2018.9948 13904.575 -13904.575 - 2540 2393.5055 -2016.2936 -2016.2936 12539.454 -12539.454 - 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 -Loop time of 0.215794 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 - 2573 2351.6029 -2213.2797 -2213.2797 12761.366 -12761.366 -Loop time of 0.102397 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2013.09543797 -2213.26625594 -2213.27974746 - Force two-norm initial, final = 71.6772 0.508499 - Force max component initial, final = 5.7552 0.0429461 - Final line search alpha, max atom move = 0.125 0.00536827 - Iterations, force evaluations = 23 54 - -Pair time (%) = 0.0983911 (96.0879) -Neigh time (%) = 0.00191808 (1.87318) -Comm time (%) = 0.000753164 (0.735534) -Outpt time (%) = 0 (0) -Other time (%) = 0.00133467 (1.30342) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 - 2560 2446.7302 -2018.9319 -2018.9319 15342.039 -15342.039 - 2570 2449.4004 -2018.6912 -2018.6912 16626.516 -16626.516 - 2580 2547.468 -2024.8695 -2024.8695 14714.628 -14714.628 - 2590 2509.6683 -2022.2435 -2022.2435 15376.083 -15376.083 - 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 -Loop time of 0.21546 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 - 2623 2463.9026 -2213.3012 -2213.3012 13537.908 -13537.908 -Loop time of 0.101155 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2019.26001831 -2213.2825459 -2213.30120329 - Force two-norm initial, final = 71.1964 0.621621 - Force max component initial, final = 6.1429 0.0583863 - Final line search alpha, max atom move = 0.108326 0.00632478 - Iterations, force evaluations = 23 54 - -Pair time (%) = 0.0970986 (95.9899) -Neigh time (%) = 0.00192022 (1.8983) -Comm time (%) = 0.000754595 (0.745978) -Outpt time (%) = 0 (0) -Other time (%) = 0.00138164 (1.36586) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 - 2610 2480.416 -2020.469 -2020.469 17078.938 -17078.938 - 2620 2613.8435 -2029.5461 -2029.5461 15724.611 -15724.611 - 2630 2542.9404 -2025.4049 -2025.4049 15040.348 -15040.348 - 2640 2387.9624 -2015.8865 -2015.8865 14733.46 -14733.46 - 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 -Loop time of 0.216351 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 - 2673 2373.4167 -2213.3171 -2213.3171 12915.21 -12915.21 -Loop time of 0.0927689 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2015.61862595 -2213.30411305 -2213.31710833 - Force two-norm initial, final = 71.1767 0.405312 - Force max component initial, final = 5.79656 0.055302 - Final line search alpha, max atom move = 0.0625 0.00345637 - Iterations, force evaluations = 23 47 - -Pair time (%) = 0.0879719 (94.8291) -Neigh time (%) = 0.00284719 (3.06913) -Comm time (%) = 0.000693798 (0.747878) -Outpt time (%) = 0 (0) -Other time (%) = 0.00125599 (1.35389) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 - 2660 2450.5119 -2021.4083 -2021.4083 12045.631 -12045.631 - 2670 2402.5212 -2019.0102 -2019.0102 11713.128 -11713.128 - 2680 2409.6609 -2020.2761 -2020.2761 13747.184 -13747.184 - 2690 2470.8905 -2025.1855 -2025.1855 14895.557 -14895.557 - 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 -Loop time of 0.216606 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 - 2723 2419.8424 -2213.2557 -2213.2557 13230.277 -13230.277 -Loop time of 0.090878 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.79560195 -2213.23469409 -2213.25574202 - Force two-norm initial, final = 69.9402 0.489316 - Force max component initial, final = 7.23275 0.0613985 - Final line search alpha, max atom move = 0.110569 0.00678879 - Iterations, force evaluations = 23 47 - -Pair time (%) = 0.0870686 (95.8082) -Neigh time (%) = 0.00191212 (2.10405) -Comm time (%) = 0.000653267 (0.718839) -Outpt time (%) = 0 (0) -Other time (%) = 0.00124407 (1.36894) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 - 2710 2424.9859 -2024.1904 -2024.1904 13957.655 -13957.655 - 2720 2452.9126 -2027.1851 -2027.1851 14298.784 -14298.784 - 2730 2443.6315 -2027.852 -2027.852 15320.632 -15320.632 - 2740 2418.4716 -2027.5687 -2027.5687 15521.918 -15521.918 - 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 -Loop time of 0.21424 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2774 2412.7887 -2213.2921 -2213.2921 13184.173 -13184.173 -Loop time of 0.080801 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.63923407 -2213.27737531 -2213.29205332 - Force two-norm initial, final = 67.8626 0.53782 - Force max component initial, final = 5.9159 0.0716171 - Final line search alpha, max atom move = 0.0625 0.00447607 - Iterations, force evaluations = 24 39 - -Pair time (%) = 0.0761373 (94.2282) -Neigh time (%) = 0.00285411 (3.53227) -Comm time (%) = 0.000596046 (0.737672) -Outpt time (%) = 0 (0) -Other time (%) = 0.00121355 (1.5019) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2760 2340.4685 -2025.3124 -2025.3124 12959.615 -12959.615 - 2770 2272.766 -2022.1638 -2022.1638 11704.18 -11704.18 - 2780 2205.7774 -2018.82 -2018.82 12587.813 -12587.813 - 2790 2272.1053 -2023.994 -2023.994 13850.448 -13850.448 - 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 -Loop time of 0.214661 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 - 2820 2367.6808 -2210.2791 -2210.2791 13363.522 -13363.522 -Loop time of 0.084414 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.94467388 -2210.26025244 -2210.27913224 - Force two-norm initial, final = 66.6779 0.825083 - Force max component initial, final = 5.8678 0.110945 - Final line search alpha, max atom move = 0.0431632 0.00478874 - Iterations, force evaluations = 20 39 - -Pair time (%) = 0.0808501 (95.7781) -Neigh time (%) = 0.00191188 (2.26488) -Comm time (%) = 0.000564098 (0.668252) -Outpt time (%) = 0 (0) -Other time (%) = 0.0010879 (1.28877) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14226 ave 14226 max 14226 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14226 -Ave neighs/atom = 27.8395 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767 - 2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767 - 2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 - 2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 - 2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 - 2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 - 2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264 - 2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453 - 2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726 - 2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058 - 2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468 - 2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942 - 2930 9.4360847e-06 -2213.332 -2213.332 -3384.0101 3384.0101 - 2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041 - 2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743 - 2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101 - 2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009 - 2980 5.3141647e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678 - 2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724 - 3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 -Loop time of 0.371115 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.28029768 -2213.33724928 -2213.33724928 - Force two-norm initial, final = 0.377272 0.0128535 - Force max component initial, final = 0.037084 0.000961095 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.290675 (78.3247) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0024693 (0.665374) -Outpt time (%) = 0.00225854 (0.608582) -Other time (%) = 0.0757124 (20.4013) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083 - 3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083 - 3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 - 3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 - 3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083 - 3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 - 3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082 - 3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081 - 3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074 - 3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054 - 3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399 - 3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988 -Loop time of 0.198346 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33724928 -2213.33734856 -2213.33734922 - Force two-norm initial, final = 0.0128535 0.00683845 - Force max component initial, final = 0.000961095 0.000532183 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.444514 (224.11) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0037992 (1.91544) -Outpt time (%) = 0.0033474 (1.68765) -Other time (%) = -0.253314 (-127.713) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 - 1560 2432.8567 -2029.5459 -2029.5459 15515.221 -15515.221 - 1570 2445.7821 -2030.9457 -2030.9457 15217.446 -15217.446 - 1580 2351.6223 -2025.2149 -2025.2149 15697.092 -15697.092 - 1590 2464.4216 -2033.0777 -2033.0777 15198.406 -15198.406 - 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 -Loop time of 0.217262 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 - 1621 2386.2043 -2213.3006 -2213.3006 13000.257 -13000.257 -Loop time of 0.0830522 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.30721956 -2213.27949176 -2213.30055148 - Force two-norm initial, final = 70.1572 0.56712 - Force max component initial, final = 5.87302 0.0597908 - Final line search alpha, max atom move = 0.0713105 0.00426371 - Iterations, force evaluations = 21 42 - -Pair time (%) = 0.0795252 (95.7534) -Neigh time (%) = 0.00193596 (2.33102) -Comm time (%) = 0.000597477 (0.7194) -Outpt time (%) = 0 (0) -Other time (%) = 0.00099349 (1.19622) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 - 1610 2284.3064 -2021.8551 -2021.8551 16366.272 -16366.272 - 1620 2429.5725 -2031.5719 -2031.5719 15962.735 -15962.735 - 1630 2450.3557 -2033.0559 -2033.0559 16762.545 -16762.545 - 1640 2400.3639 -2029.8965 -2029.8965 16727.129 -16727.129 - 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 -Loop time of 0.215665 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 - 1670 2390.0281 -2213.2899 -2213.2899 13028.936 -13028.936 -Loop time of 0.0822401 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.32395751 -2213.26864127 -2213.2898737 - Force two-norm initial, final = 70.828 0.437271 - Force max component initial, final = 7.22526 0.0416374 - Final line search alpha, max atom move = 0.0625 0.00260234 - Iterations, force evaluations = 20 40 - -Pair time (%) = 0.0787907 (95.8056) -Neigh time (%) = 0.00192285 (2.33809) -Comm time (%) = 0.000587702 (0.714617) -Outpt time (%) = 0 (0) -Other time (%) = 0.000938892 (1.14165) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1660 1.903963e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1670 2.0876312e-09 -2213.2368 -2213.2368 -3396.254 3396.254 - 1680 1.0194705e-08 -2213.2368 -2213.2368 -3396.251 3396.251 - 1690 5.4829206e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 - 1700 2.1615708e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 - 1710 1.0380727e-06 -2213.2374 -2213.2374 -3395.8737 3395.8737 - 1720 3.9163901e-06 -2213.2391 -2213.2391 -3394.8714 3394.8714 - 1730 1.8245859e-05 -2213.2466 -2213.2466 -3391.2506 3391.2506 - 1740 5.1140656e-05 -2213.267 -2213.267 -3390.7185 3390.7185 - 1750 0.00011025713 -2213.3181 -2213.3181 -3385.937 3385.937 - 1760 7.5081242e-07 -2213.3358 -2213.3358 -3382.9795 3382.9795 - 1770 2.8543842e-07 -2213.3361 -2213.3361 -3384.0556 3384.0556 - 1780 1.0407357e-06 -2213.3367 -2213.3367 -3383.7481 3383.7481 - 1790 4.4975218e-08 -2213.3372 -2213.3372 -3382.7597 3382.7597 - 1800 1.6785065e-08 -2213.3372 -2213.3372 -3383.5911 3383.5911 - 1810 1.1847012e-07 -2213.3373 -2213.3373 -3383.5169 3383.5169 - 1820 1.6834982e-07 -2213.3374 -2213.3374 -3383.7469 3383.7469 - 1824 1.1031129e-08 -2213.3374 -2213.3374 -3383.4561 3383.4561 -Loop time of 0.326907 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33736486 -2213.33736633 - Force two-norm initial, final = 0.469509 0.00607802 - Force max component initial, final = 0.0569166 0.000699856 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.254965 (77.993) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00219011 (0.66995) -Outpt time (%) = 0.00189686 (0.580244) -Other time (%) = 0.0678554 (20.7568) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1824 0 -2213.3374 -2213.3374 -3383.4561 3383.4561 - 1825 2.5873246e-16 -2213.3374 -2213.3374 -3383.4561 3383.4561 -Loop time of 0.00378299 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736633 -2213.33736633 -2213.33736633 - Force two-norm initial, final = 0.00607802 0.00607802 - Force max component initial, final = 0.000699856 0.000699856 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.258035 (6820.92) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221515 (58.5555) -Outpt time (%) = 0.00189686 (50.1418) -Other time (%) = -0.258364 (-6829.62) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1650 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 - 1660 2457.8922 -2033.1482 -2033.1482 15143.057 -15143.057 - 1670 2341.7395 -2025.5966 -2025.5966 15576.104 -15576.104 - 1680 2431.5237 -2031.6028 -2031.6028 15055.709 -15055.709 - 1690 2414.3253 -2030.5441 -2030.5441 15320.409 -15320.409 - 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 -Loop time of 0.217368 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 - 1722 2311.3561 -2213.2585 -2213.2585 12484.592 -12484.592 -Loop time of 0.085362 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.83160551 -2213.24444733 -2213.25854858 - Force two-norm initial, final = 71.6921 0.815971 - Force max component initial, final = 5.92759 0.0815166 - Final line search alpha, max atom move = 0.0384873 0.00313735 - Iterations, force evaluations = 22 43 - -Pair time (%) = 0.081665 (95.6691) -Neigh time (%) = 0.00191402 (2.24225) -Comm time (%) = 0.000606298 (0.710268) -Outpt time (%) = 0 (0) -Other time (%) = 0.0011766 (1.37836) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 - 1710 2327.1274 -2024.8466 -2024.8466 17787.638 -17787.638 - 1720 2452.1035 -2032.9925 -2032.9925 17327.297 -17327.297 - 1730 2484.627 -2035.0927 -2035.0927 15897.289 -15897.289 - 1740 2443.988 -2032.4698 -2032.4698 15755.857 -15755.857 - 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 -Loop time of 0.214355 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 - 1770 2449.9102 -2213.3036 -2213.3036 13438.278 -13438.278 -Loop time of 0.0803101 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.00034797 -2213.2910209 -2213.30360857 - Force two-norm initial, final = 71.4673 0.485909 - Force max component initial, final = 6.95511 0.043725 - Final line search alpha, max atom move = 0.0625 0.00273281 - Iterations, force evaluations = 20 41 - -Pair time (%) = 0.077724 (96.7798) -Neigh time (%) = 0.000954866 (1.18897) -Comm time (%) = 0.000538111 (0.670041) -Outpt time (%) = 0 (0) -Other time (%) = 0.00109315 (1.36116) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14216 ave 14216 max 14216 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14216 -Ave neighs/atom = 27.82 -Neighbor list builds = 1 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1760 1.9039634e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1770 2.0876371e-09 -2213.2368 -2213.2368 -3396.254 3396.254 - 1780 1.0194916e-08 -2213.2368 -2213.2368 -3396.251 3396.251 - 1790 5.4834453e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 - 1800 2.1626292e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 - 1810 1.0401416e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 - 1820 3.9577799e-06 -2213.2391 -2213.2391 -3394.8678 3394.8678 - 1830 1.9123946e-05 -2213.2467 -2213.2467 -3391.212 3391.212 - 1840 4.9699994e-05 -2213.2672 -2213.2672 -3390.6797 3390.6797 - 1850 0.00010493026 -2213.3173 -2213.3173 -3385.7005 3385.7005 - 1860 1.0306269e-06 -2213.3355 -2213.3355 -3382.7925 3382.7925 - 1870 3.6143716e-07 -2213.3359 -2213.3359 -3384.1133 3384.1133 - 1880 1.0673424e-06 -2213.3365 -2213.3365 -3383.6861 3383.6861 - 1890 6.8612813e-08 -2213.3371 -2213.3371 -3382.6491 3382.6491 - 1900 2.4668386e-08 -2213.3371 -2213.3371 -3383.647 3383.647 - 1910 1.5418502e-07 -2213.3372 -2213.3372 -3383.5168 3383.5168 - 1920 7.0967248e-09 -2213.3373 -2213.3373 -3383.2557 3383.2557 - 1929 5.0047043e-08 -2213.3373 -2213.3373 -3383.4237 3383.4237 -Loop time of 0.340276 on 1 procs for 179 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33731089 -2213.33731672 - Force two-norm initial, final = 0.469509 0.00928034 - Force max component initial, final = 0.0569166 0.000637617 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 179 179 - -Pair time (%) = 0.262135 (77.0359) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00223017 (0.6554) -Outpt time (%) = 0.00192904 (0.566906) -Other time (%) = 0.073982 (21.7418) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1929 0 -2213.3373 -2213.3373 -3383.4237 3383.4237 - 1930 6.0319043e-16 -2213.3373 -2213.3373 -3383.4237 3383.4237 -Loop time of 0.00398397 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33731672 -2213.33731672 -2213.33731672 - Force two-norm initial, final = 0.00928034 0.00928034 - Force max component initial, final = 0.000637617 0.000637617 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.265373 (6661.02) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00225544 (56.6128) -Outpt time (%) = 0.00192904 (48.4201) -Other time (%) = -0.265574 (-6666.06) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1750 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 - 1760 2411.7256 -2030.5721 -2030.5721 15298.126 -15298.126 - 1770 2427.4989 -2031.7513 -2031.7513 15007.168 -15007.168 - 1780 2336.4016 -2025.8714 -2025.8714 15508.871 -15508.871 - 1790 2450.5915 -2033.522 -2033.522 15065.026 -15065.026 - 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 -Loop time of 0.217146 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 - 1821 2377.776 -2213.225 -2213.225 12932.656 -12932.656 -Loop time of 0.0817471 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.85780038 -2213.20446898 -2213.22499981 - Force two-norm initial, final = 70.0507 0.766218 - Force max component initial, final = 5.86171 0.0646529 - Final line search alpha, max atom move = 0.125 0.00808161 - Iterations, force evaluations = 21 41 - -Pair time (%) = 0.0780966 (95.5345) -Neigh time (%) = 0.00191307 (2.34023) -Comm time (%) = 0.000580072 (0.709594) -Outpt time (%) = 0 (0) -Other time (%) = 0.00115728 (1.41569) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 - 1810 2280.5255 -2022.5437 -2022.5437 16310.606 -16310.606 - 1820 2426.5268 -2032.1828 -2032.1828 15956.302 -15956.302 - 1830 2447.9911 -2033.6036 -2033.6036 16773.927 -16773.927 - 1840 2399.4198 -2030.4684 -2030.4684 16731.534 -16731.534 - 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 -Loop time of 0.215465 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 - 1874 2387.8661 -2213.2926 -2213.2926 13011.851 -13011.851 -Loop time of 0.110414 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.78209659 -2213.28164464 -2213.29255922 - Force two-norm initial, final = 70.8063 0.34231 - Force max component initial, final = 7.2201 0.0293883 - Final line search alpha, max atom move = 0.0625 0.00183677 - Iterations, force evaluations = 24 59 - -Pair time (%) = 0.106253 (96.2318) -Neigh time (%) = 0.00193191 (1.74969) -Comm time (%) = 0.000804424 (0.728553) -Outpt time (%) = 0 (0) -Other time (%) = 0.00142431 (1.28997) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1860 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1870 2.0876345e-09 -2213.2368 -2213.2368 -3396.254 3396.254 - 1880 1.0194825e-08 -2213.2368 -2213.2368 -3396.251 3396.251 - 1890 5.4832179e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 - 1900 2.1621702e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 - 1910 1.0392416e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736 - 1920 3.9395184e-06 -2213.2391 -2213.2391 -3394.8694 3394.8694 - 1930 1.8703107e-05 -2213.2466 -2213.2466 -3391.2295 3391.2295 - 1940 4.9398308e-05 -2213.267 -2213.267 -3390.6862 3390.6862 - 1950 0.00010702586 -2213.3173 -2213.3173 -3385.8128 3385.8128 - 1960 7.887472e-07 -2213.3357 -2213.3357 -3382.9385 3382.9385 - 1970 2.9907171e-07 -2213.3361 -2213.3361 -3384.0597 3384.0597 - 1980 9.8466038e-07 -2213.3366 -2213.3366 -3383.6888 3383.6888 - 1990 4.5863806e-08 -2213.3371 -2213.3371 -3382.7848 3382.7848 - 2000 1.8974572e-08 -2213.3372 -2213.3372 -3383.6009 3383.6009 - 2010 1.3627621e-07 -2213.3372 -2213.3372 -3383.5114 3383.5114 - 2020 2.2113328e-07 -2213.3374 -2213.3374 -3383.7702 3383.7702 - 2024 1.2684427e-08 -2213.3374 -2213.3374 -3383.4594 3383.4594 -Loop time of 0.335256 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33735748 -2213.33735919 - Force two-norm initial, final = 0.469509 0.00671943 - Force max component initial, final = 0.0569166 0.000749331 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.254876 (76.0242) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00218344 (0.651275) -Outpt time (%) = 0.00198507 (0.592107) -Other time (%) = 0.0762117 (22.7324) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2024 0 -2213.3374 -2213.3374 -3383.4594 3383.4594 - 2025 3.1622124e-16 -2213.3374 -2213.3374 -3383.4594 3383.4594 -Loop time of 0.00383496 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735919 -2213.33735919 -2213.33735919 - Force two-norm initial, final = 0.00671943 0.00671943 - Force max component initial, final = 0.000749331 0.000749331 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.257918 (6725.45) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00220776 (57.5692) -Outpt time (%) = 0.00198507 (51.7625) -Other time (%) = -0.258276 (-6734.78) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 1850 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 - 1860 2447.4823 -2033.5566 -2033.5566 15038.521 -15038.521 - 1870 2331.9073 -2026.0522 -2026.0522 15453.005 -15453.005 - 1880 2421.2482 -2032.052 -2032.052 14935.793 -14935.793 - 1890 2403.9394 -2031.0127 -2031.0127 15217.039 -15217.039 - 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 -Loop time of 0.217266 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 - 1923 2302.8305 -2213.2965 -2213.2965 12429.37 -12429.37 -Loop time of 0.0915589 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.45669049 -2213.27851044 -2213.2964945 - Force two-norm initial, final = 71.575 0.357867 - Force max component initial, final = 5.92584 0.0418036 - Final line search alpha, max atom move = 0.0625 0.00261273 - Iterations, force evaluations = 23 47 - -Pair time (%) = 0.087708 (95.794) -Neigh time (%) = 0.0019052 (2.08085) -Comm time (%) = 0.000662088 (0.723128) -Outpt time (%) = 0 (0) -Other time (%) = 0.00128365 (1.40199) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 - 1910 2320.3279 -2025.6183 -2025.6183 17702.373 -17702.373 - 1920 2445.673 -2033.8041 -2033.8041 17265.969 -17265.969 - 1930 2478.3168 -2035.9067 -2035.9067 15877.618 -15877.618 - 1940 2438.1402 -2033.3005 -2033.3005 15744.474 -15744.474 - 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 -Loop time of 0.21398 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 - 1969 2443.9157 -2213.2225 -2213.2225 13389.436 -13389.436 -Loop time of 0.0781579 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.81119532 -2213.20121213 -2213.2224704 - Force two-norm initial, final = 71.3662 0.501521 - Force max component initial, final = 6.95342 0.0467143 - Final line search alpha, max atom move = 0.0625 0.00291965 - Iterations, force evaluations = 19 39 - -Pair time (%) = 0.0746329 (95.4899) -Neigh time (%) = 0.00191522 (2.45045) -Comm time (%) = 0.000564337 (0.722047) -Outpt time (%) = 0 (0) -Other time (%) = 0.00104547 (1.33763) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1960 1.9039629e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1970 2.0876288e-09 -2213.2368 -2213.2368 -3396.254 3396.254 - 1980 1.019462e-08 -2213.2368 -2213.2368 -3396.251 3396.251 - 1990 5.4827107e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 - 2000 2.1611455e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 - 2010 1.0372239e-06 -2213.2374 -2213.2374 -3395.8738 3395.8738 - 2020 3.8979393e-06 -2213.2391 -2213.2391 -3394.8729 3394.8729 - 2030 1.7640354e-05 -2213.2465 -2213.2465 -3391.272 3391.272 - 2040 4.7824272e-05 -2213.2664 -2213.2664 -3390.6834 3390.6834 - 2050 0.00011408507 -2213.3174 -2213.3174 -3386.0108 3386.0108 - 2060 5.8304848e-07 -2213.336 -2213.336 -3383.4363 3383.4363 - 2070 2.4811557e-07 -2213.3363 -2213.3363 -3383.8999 3383.8999 - 2080 8.3783011e-07 -2213.3368 -2213.3368 -3383.6359 3383.6359 - 2090 3.6039398e-08 -2213.3372 -2213.3372 -3383.1901 3383.1901 - 2100 1.555992e-08 -2213.3372 -2213.3372 -3383.48 3383.48 - 2110 1.0086457e-07 -2213.3373 -2213.3373 -3383.4487 3383.4487 - 2120 1.4625816e-07 -2213.3374 -2213.3374 -3383.5605 3383.5605 - 2124 2.6194158e-08 -2213.3374 -2213.3374 -3383.4251 3383.4251 -Loop time of 0.339603 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33736928 -2213.33737213 - Force two-norm initial, final = 0.469509 0.00548597 - Force max component initial, final = 0.0569166 0.000492332 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.255065 (75.1068) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00217628 (0.640832) -Outpt time (%) = 0.00195694 (0.576243) -Other time (%) = 0.080405 (23.6762) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2124 0 -2213.3374 -2213.3374 -3383.4251 3383.4251 - 2125 2.107815e-16 -2213.3374 -2213.3374 -3383.4251 3383.4251 -Loop time of 0.00388002 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737213 -2213.33737213 -2213.33737213 - Force two-norm initial, final = 0.00548597 0.00548597 - Force max component initial, final = 0.000492332 0.000492332 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.258125 (6652.66) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00220037 (56.7101) -Outpt time (%) = 0.00195694 (50.4363) -Other time (%) = -0.258402 (-6659.81) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 1950 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 - 1960 2400.945 -2031.0452 -2031.0452 15191.339 -15191.339 - 1970 2416.7411 -2032.2223 -2032.2223 14880.966 -14880.966 - 1980 2325.9521 -2026.3622 -2026.3622 15377.977 -15377.977 - 1990 2439.574 -2033.9741 -2033.9741 14953.79 -14953.79 - 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 -Loop time of 0.217117 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 - 2022 2369.0808 -2213.3101 -2213.3101 12888.062 -12888.062 -Loop time of 0.0921588 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.45917149 -2213.29018292 -2213.31007118 - Force two-norm initial, final = 69.9367 0.57032 - Force max component initial, final = 5.8497 0.058198 - Final line search alpha, max atom move = 0.0304131 0.00176998 - Iterations, force evaluations = 22 48 - -Pair time (%) = 0.0882835 (95.795) -Neigh time (%) = 0.00192618 (2.09007) -Comm time (%) = 0.000666618 (0.723337) -Outpt time (%) = 0 (0) -Other time (%) = 0.00128245 (1.39157) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 - 2010 2274.3731 -2023.3108 -2023.3108 16235.264 -16235.264 - 2020 2420.6003 -2032.9588 -2032.9588 15916.604 -15916.604 - 2030 2442.3604 -2034.3825 -2034.3825 16744.074 -16744.074 - 2040 2394.955 -2031.3011 -2031.3011 16698.837 -16698.837 - 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 -Loop time of 0.215404 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 - 2074 2382.7573 -2213.3054 -2213.3054 12975.89 -12975.89 -Loop time of 0.10709 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.54371386 -2213.2937659 -2213.30543094 - Force two-norm initial, final = 70.7404 0.444116 - Force max component initial, final = 7.21072 0.0413268 - Final line search alpha, max atom move = 0.125 0.00516585 - Iterations, force evaluations = 24 57 - -Pair time (%) = 0.102906 (96.0926) -Neigh time (%) = 0.00196981 (1.8394) -Comm time (%) = 0.000799417 (0.746491) -Outpt time (%) = 0 (0) -Other time (%) = 0.00141525 (1.32155) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 2060 1.9039635e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 2070 2.0876381e-09 -2213.2368 -2213.2368 -3396.254 3396.254 - 2080 1.019495e-08 -2213.2368 -2213.2368 -3396.251 3396.251 - 2090 5.4835292e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 - 2100 2.1627989e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 - 2110 1.040477e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734 - 2120 3.9648533e-06 -2213.2391 -2213.2391 -3394.8672 3394.8672 - 2130 1.934074e-05 -2213.2467 -2213.2467 -3391.2044 3391.2044 - 2140 4.9401661e-05 -2213.2673 -2213.2673 -3390.6728 3390.6728 - 2150 0.00010344081 -2213.317 -2213.317 -3385.6754 3385.6754 - 2160 5.8572079e-07 -2213.336 -2213.336 -3382.8197 3382.8197 - 2170 3.0284214e-07 -2213.3364 -2213.3364 -3383.8484 3383.8484 - 2180 1.0683546e-06 -2213.3369 -2213.3369 -3383.7818 3383.7818 - 2190 2.2235865e-08 -2213.3372 -2213.3372 -3383.7982 3383.7982 - 2200 2.3548558e-08 -2213.3373 -2213.3373 -3383.3297 3383.3297 - 2210 1.1713188e-07 -2213.3374 -2213.3374 -3383.3208 3383.3208 - 2216 7.0211484e-09 -2213.3374 -2213.3374 -3383.4005 3383.4005 -Loop time of 0.32868 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33737631 -2213.33737746 - Force two-norm initial, final = 0.469509 0.00731057 - Force max component initial, final = 0.0569166 0.000908119 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.243433 (74.0637) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00207376 (0.630937) -Outpt time (%) = 0.00186706 (0.568047) -Other time (%) = 0.0813065 (24.7373) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2216 0 -2213.3374 -2213.3374 -3383.4005 3383.4005 - 2217 3.743076e-16 -2213.3374 -2213.3374 -3383.4005 3383.4005 -Loop time of 0.00389886 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737746 -2213.33737746 -2213.33737746 - Force two-norm initial, final = 0.00731057 0.00731057 - Force max component initial, final = 0.000908119 0.000908119 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.246505 (6322.48) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00209904 (53.8372) -Outpt time (%) = 0.00186706 (47.8872) -Other time (%) = -0.246572 (-6324.2) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 - 1660 2430.6218 -2032.0412 -2032.0412 15070.421 -15070.421 - 1670 2503.7159 -2036.9794 -2036.9794 16718.155 -16718.155 - 1680 2342.8833 -2026.5699 -2026.5699 18966.522 -18966.522 - 1690 2340.7096 -2026.6161 -2026.6161 16238.534 -16238.534 - 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 -Loop time of 0.213979 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 - 1723 2421.9806 -2213.3092 -2213.3092 13252.501 -13252.501 -Loop time of 0.096287 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.11333328 -2213.29060572 -2213.30923978 - Force two-norm initial, final = 68.5168 0.621404 - Force max component initial, final = 6.04335 0.0605262 - Final line search alpha, max atom move = 0.0445273 0.00269507 - Iterations, force evaluations = 23 51 - -Pair time (%) = 0.0924749 (96.0409) -Neigh time (%) = 0.00193906 (2.01383) -Comm time (%) = 0.00071454 (0.742094) -Outpt time (%) = 0 (0) -Other time (%) = 0.00115848 (1.20315) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 - 1710 2355.2348 -2027.8729 -2027.8729 14714.822 -14714.822 - 1720 2283.5089 -2023.2325 -2023.2325 15290.299 -15290.299 - 1730 2409.3666 -2031.5452 -2031.5452 13833.31 -13833.31 - 1740 2369.0549 -2028.8513 -2028.8513 14264.424 -14264.424 - 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 -Loop time of 0.214917 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 - 1771 2363.7315 -2213.2594 -2213.2594 12826.381 -12826.381 -Loop time of 0.079386 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.44086334 -2213.24582317 -2213.25937666 - Force two-norm initial, final = 70.3315 0.561186 - Force max component initial, final = 6.79203 0.0997459 - Final line search alpha, max atom move = 0.0625 0.00623412 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.0759127 (95.6248) -Neigh time (%) = 0.0019331 (2.43506) -Comm time (%) = 0.000576973 (0.726794) -Outpt time (%) = 0 (0) -Other time (%) = 0.000963211 (1.21333) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 - 1760 2399.9015 -2030.7188 -2030.7188 14209.171 -14209.171 - 1770 2380.3942 -2029.3034 -2029.3034 15269.807 -15269.807 - 1780 2328.377 -2025.7041 -2025.7041 15644.733 -15644.733 - 1790 2256.2506 -2020.668 -2020.668 15331.131 -15331.131 - 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 -Loop time of 0.213827 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 - 1823 2286.6321 -2213.3003 -2213.3003 12320.041 -12320.041 -Loop time of 0.0884588 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.1911213 -2213.28747089 -2213.30026105 - Force two-norm initial, final = 72.3806 0.454541 - Force max component initial, final = 6.44756 0.0590018 - Final line search alpha, max atom move = 0.0625 0.00368761 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.0838859 (94.8305) -Neigh time (%) = 0.002846 (3.21732) -Comm time (%) = 0.000663996 (0.750627) -Outpt time (%) = 0 (0) -Other time (%) = 0.00106287 (1.20154) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 - 1810 2516.1403 -2036.6711 -2036.6711 13992.511 -13992.511 - 1820 2514.444 -2035.9109 -2035.9109 15059.668 -15059.668 - 1830 2374.0916 -2026.1254 -2026.1254 17677.668 -17677.668 - 1840 2387.0208 -2026.4213 -2026.4213 18549.93 -18549.93 - 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 -Loop time of 0.215172 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 - 1873 2493.3742 -2213.2857 -2213.2857 13736.047 -13736.047 -Loop time of 0.0845568 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.81938242 -2213.27954357 -2213.28569783 - Force two-norm initial, final = 70.2237 0.33614 - Force max component initial, final = 6.57048 0.0352185 - Final line search alpha, max atom move = 0.0625 0.00220116 - Iterations, force evaluations = 23 43 - -Pair time (%) = 0.0809939 (95.7864) -Neigh time (%) = 0.00191617 (2.26613) -Comm time (%) = 0.000605345 (0.715903) -Outpt time (%) = 0 (0) -Other time (%) = 0.00104141 (1.23161) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2899 -2213.2899 -3385.937 3385.937 - 1860 1.6514744e-10 -2213.2899 -2213.2899 -3385.937 3385.937 - 1870 1.810795e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 - 1880 8.8430659e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 - 1890 4.7566178e-08 -2213.2899 -2213.2899 -3385.933 3385.933 - 1900 1.8763942e-07 -2213.29 -2213.29 -3385.9211 3385.9211 - 1910 9.0332884e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 - 1920 3.4421539e-06 -2213.2919 -2213.2919 -3385.6608 3385.6608 - 1930 1.6242261e-05 -2213.2984 -2213.2984 -3384.9454 3384.9454 - 1940 3.3232148e-05 -2213.312 -2213.312 -3385.3077 3385.3077 - 1950 3.9947048e-05 -2213.3304 -2213.3304 -3384.3366 3384.3366 - 1960 1.0057623e-06 -2213.3354 -2213.3354 -3383.2017 3383.2017 - 1970 3.84032e-07 -2213.3359 -2213.3359 -3383.6381 3383.6381 - 1980 1.3130622e-06 -2213.3366 -2213.3366 -3383.6664 3383.6664 - 1990 4.366878e-08 -2213.3371 -2213.3371 -3383.5033 3383.5033 - 2000 2.1392306e-07 -2213.3373 -2213.3373 -3383.3218 3383.3218 - 2010 3.8967907e-08 -2213.3373 -2213.3373 -3383.508 3383.508 - 2020 1.0224324e-07 -2213.3373 -2213.3373 -3383.417 3383.417 -Loop time of 0.341685 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2898737 -2213.33733952 -2213.33734785 - Force two-norm initial, final = 0.437271 0.00828505 - Force max component initial, final = 0.0416374 0.000614836 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.249304 (72.9632) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00218916 (0.640696) -Outpt time (%) = 0.00189757 (0.555358) -Other time (%) = 0.088294 (25.8408) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2020 0 -2213.3373 -2213.3373 -3383.417 3383.417 - 2021 4.807472e-16 -2213.3373 -2213.3373 -3383.417 3383.417 -Loop time of 0.00389791 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734785 -2213.33734785 -2213.33734785 - Force two-norm initial, final = 0.00828505 0.00828505 - Force max component initial, final = 0.000614836 0.000614836 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.252374 (6474.61) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221395 (56.7986) -Outpt time (%) = 0.00189757 (48.6819) -Other time (%) = -0.252588 (-6480.09) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1850 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 - 1860 2270.7687 -2020.4887 -2020.4887 15461.761 -15461.761 - 1870 2350.5295 -2024.8607 -2024.8607 15926.463 -15926.463 - 1880 2410.9378 -2027.805 -2027.805 15633.797 -15633.797 - 1890 2440.0566 -2028.6207 -2028.6207 14640.487 -14640.487 - 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 -Loop time of 0.214181 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 - 1921 2408.1289 -2213.2868 -2213.2868 13148.728 -13148.728 -Loop time of 0.075212 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.41346067 -2213.27627177 -2213.28679873 - Force two-norm initial, final = 70.9215 0.380043 - Force max component initial, final = 6.85083 0.0378064 - Final line search alpha, max atom move = 0.0625 0.0023629 - Iterations, force evaluations = 21 36 - -Pair time (%) = 0.0717103 (95.3443) -Neigh time (%) = 0.00190997 (2.53945) -Comm time (%) = 0.000522852 (0.695171) -Outpt time (%) = 0 (0) -Other time (%) = 0.00106883 (1.42109) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 - 1910 2417.5931 -2024.9351 -2024.9351 14764.757 -14764.757 - 1920 2465.6038 -2027.0028 -2027.0028 14269.743 -14269.743 - 1930 2337.7412 -2017.5036 -2017.5036 15707.132 -15707.132 - 1940 2413.0799 -2021.4177 -2021.4177 15047.531 -15047.531 - 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 -Loop time of 0.215678 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 - 1972 2488.7165 -2213.3074 -2213.3074 13712.13 -13712.13 -Loop time of 0.086844 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.29976415 -2213.28679156 -2213.30742359 - Force two-norm initial, final = 69.3861 0.415291 - Force max component initial, final = 5.98027 0.0463028 - Final line search alpha, max atom move = 0.0624888 0.00289341 - Iterations, force evaluations = 22 44 - -Pair time (%) = 0.0830848 (95.6714) -Neigh time (%) = 0.00190592 (2.19465) -Comm time (%) = 0.000632048 (0.727797) -Outpt time (%) = 0 (0) -Other time (%) = 0.00122118 (1.40618) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 - 1960 2407.9372 -2018.9818 -2018.9818 16854.634 -16854.634 - 1970 2408.1564 -2018.0652 -2018.0652 19915.811 -19915.811 - 1980 2582.4595 -2028.6739 -2028.6739 17634.398 -17634.398 - 1990 2508.466 -2023.0805 -2023.0805 15503.902 -15503.902 - 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 -Loop time of 0.215621 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 - 2023 2467.7271 -2213.2932 -2213.2932 13559.315 -13559.315 -Loop time of 0.099508 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2019.8902712 -2213.28280962 -2213.29315571 - Force two-norm initial, final = 72.1032 0.296747 - Force max component initial, final = 7.43328 0.0246198 - Final line search alpha, max atom move = 0.0625 0.00153874 - Iterations, force evaluations = 23 51 - -Pair time (%) = 0.0955479 (96.0203) -Neigh time (%) = 0.00192595 (1.93547) -Comm time (%) = 0.000705242 (0.708729) -Outpt time (%) = 0 (0) -Other time (%) = 0.00132895 (1.33552) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 - 2010 2483.0184 -2020.5024 -2020.5024 17348.724 -17348.724 - 2020 2531.0778 -2023.3856 -2023.3856 17561.842 -17561.842 - 2030 2544.0955 -2024.1485 -2024.1485 16636.978 -16636.978 - 2040 2362.6485 -2012.2225 -2012.2225 17158.256 -17158.256 - 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 -Loop time of 0.216803 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 - 2072 2448.7392 -2213.2819 -2213.2819 13438.611 -13438.611 -Loop time of 0.0836699 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2017.96328699 -2213.25989865 -2213.28193621 - Force two-norm initial, final = 71.7155 0.689328 - Force max component initial, final = 6.22427 0.0833432 - Final line search alpha, max atom move = 0.0894393 0.00745416 - Iterations, force evaluations = 22 42 - -Pair time (%) = 0.079916 (95.5134) -Neigh time (%) = 0.00192404 (2.29956) -Comm time (%) = 0.000613451 (0.73318) -Outpt time (%) = 0 (0) -Other time (%) = 0.00121641 (1.45382) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2899 -2213.2899 -3385.937 3385.937 - 2060 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 - 2070 1.8107954e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 - 2080 8.8430809e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 - 2090 4.7566553e-08 -2213.2899 -2213.2899 -3385.933 3385.933 - 2100 1.8764733e-07 -2213.29 -2213.29 -3385.9211 3385.9211 - 2110 9.035146e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 - 2120 3.4486254e-06 -2213.2919 -2213.2919 -3385.6607 3385.6607 - 2130 1.6853139e-05 -2213.2984 -2213.2984 -3384.943 3384.943 - 2140 3.3503934e-05 -2213.3123 -2213.3123 -3385.3248 3385.3248 - 2150 3.7851313e-05 -2213.3302 -2213.3302 -3384.3261 3384.3261 - 2160 7.3650089e-07 -2213.3352 -2213.3352 -3383.0834 3383.0834 - 2170 4.2785461e-07 -2213.3359 -2213.3359 -3383.7292 3383.7292 - 2180 4.3780825e-08 -2213.3362 -2213.3362 -3383.4019 3383.4019 - 2190 5.7447725e-07 -2213.3365 -2213.3365 -3383.7478 3383.7478 - 2200 1.1762361e-06 -2213.3371 -2213.3371 -3383.4865 3383.4865 - 2210 5.5886645e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034 - 2220 2.139849e-08 -2213.3373 -2213.3373 -3383.4727 3383.4727 - 2227 6.7830416e-08 -2213.3373 -2213.3373 -3383.4138 3383.4138 -Loop time of 0.360722 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2898737 -2213.33733439 -2213.33734058 - Force two-norm initial, final = 0.437271 0.00937128 - Force max component initial, final = 0.0416374 0.000767416 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.259864 (72.0399) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00227451 (0.630545) -Outpt time (%) = 0.00205564 (0.569869) -Other time (%) = 0.0965281 (26.7597) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2227 0 -2213.3373 -2213.3373 -3383.4138 3383.4138 - 2228 6.1506944e-16 -2213.3373 -2213.3373 -3383.4138 3383.4138 -Loop time of 0.00395703 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734058 -2213.33734058 -2213.33734058 - Force two-norm initial, final = 0.00937128 0.00937128 - Force max component initial, final = 0.000767416 0.000767416 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.262908 (6644.06) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00229955 (58.1129) -Outpt time (%) = 0.00205564 (51.9491) -Other time (%) = -0.263306 (-6654.12) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2050 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 - 2060 2513.7176 -2023.023 -2023.023 15549.54 -15549.54 - 2070 2590.5506 -2028.3913 -2028.3913 17738.176 -17738.176 - 2080 2418.1741 -2017.5269 -2017.5269 20057.628 -20057.628 - 2090 2420.4171 -2018.2826 -2018.2826 16993.657 -16993.657 - 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 -Loop time of 0.215362 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 - 2123 2501.7554 -2213.2799 -2213.2799 13790.261 -13790.261 -Loop time of 0.0956471 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.36661406 -2213.27024908 -2213.27985738 - Force two-norm initial, final = 69.5579 0.578231 - Force max component initial, final = 5.99545 0.051033 - Final line search alpha, max atom move = 0.0625 0.00318956 - Iterations, force evaluations = 23 50 - -Pair time (%) = 0.0917282 (95.9028) -Neigh time (%) = 0.0019381 (2.02631) -Comm time (%) = 0.000691414 (0.72288) -Outpt time (%) = 0 (0) -Other time (%) = 0.00128937 (1.34805) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 - 2110 2425.0494 -2020.2354 -2020.2354 15165.619 -15165.619 - 2120 2347.7674 -2016.147 -2016.147 15790.95 -15790.95 - 2130 2473.8961 -2025.6393 -2025.6393 14288.891 -14288.891 - 2140 2420.7066 -2023.5224 -2023.5224 14731.117 -14731.117 - 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 -Loop time of 0.215991 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 - 2171 2407.9984 -2213.2883 -2213.2883 13151.927 -13151.927 -Loop time of 0.073977 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.27963711 -2213.26702275 -2213.28828253 - Force two-norm initial, final = 70.9817 0.374168 - Force max component initial, final = 6.84558 0.0326368 - Final line search alpha, max atom move = 0.0600734 0.0019606 - Iterations, force evaluations = 21 35 - -Pair time (%) = 0.070498 (95.2972) -Neigh time (%) = 0.00192499 (2.60215) -Comm time (%) = 0.000510454 (0.690017) -Outpt time (%) = 0 (0) -Other time (%) = 0.00104356 (1.41065) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 - 2160 2434.9781 -2027.8644 -2027.8644 14512.448 -14512.448 - 2170 2399.7024 -2027.5185 -2027.5185 15425.932 -15425.932 - 2180 2335.592 -2025.2829 -2025.2829 15687.33 -15687.33 - 2190 2252.0894 -2021.5926 -2021.5926 15155.682 -15155.682 - 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 -Loop time of 0.214238 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 - 2223 2262.3784 -2213.2917 -2213.2917 12162.199 -12162.199 -Loop time of 0.0915868 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.74855856 -2213.28080353 -2213.29166462 - Force two-norm initial, final = 72.0617 0.365129 - Force max component initial, final = 6.42505 0.0756744 - Final line search alpha, max atom move = 0.0572181 0.00432995 - Iterations, force evaluations = 23 47 - -Pair time (%) = 0.086628 (94.5856) -Neigh time (%) = 0.00288892 (3.15429) -Comm time (%) = 0.000729084 (0.796058) -Outpt time (%) = 0 (0) -Other time (%) = 0.00134087 (1.46404) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 - 2210 2471.6793 -2038.8416 -2038.8416 13618.169 -13618.169 - 2220 2462.6351 -2039.4697 -2039.4697 14551.187 -14551.187 - 2230 2317.4128 -2030.9418 -2030.9418 17048.896 -17048.896 - 2240 2320.8577 -2031.9339 -2031.9339 17924.694 -17924.694 - 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 -Loop time of 0.213355 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 - 2273 2421.3123 -2213.2572 -2213.2572 13254.153 -13254.153 -Loop time of 0.0956419 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2039.13174945 -2213.23605626 -2213.25716336 - Force two-norm initial, final = 69.1741 0.748959 - Force max component initial, final = 6.45914 0.0606848 - Final line search alpha, max atom move = 0.117343 0.00712093 - Iterations, force evaluations = 23 50 - -Pair time (%) = 0.0917192 (95.8986) -Neigh time (%) = 0.00193 (2.01794) -Comm time (%) = 0.000707388 (0.739622) -Outpt time (%) = 0 (0) -Other time (%) = 0.00128531 (1.34388) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2899 -2213.2899 -3385.937 3385.937 - 2260 1.6514739e-10 -2213.2899 -2213.2899 -3385.937 3385.937 - 2270 1.8107868e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 - 2280 8.8427746e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 - 2290 4.7558957e-08 -2213.2899 -2213.2899 -3385.933 3385.933 - 2300 1.8749411e-07 -2213.29 -2213.29 -3385.9212 3385.9212 - 2310 9.0051754e-07 -2213.2904 -2213.2904 -3385.8614 3385.8614 - 2320 3.3885449e-06 -2213.2919 -2213.2919 -3385.6619 3385.6619 - 2330 1.5445736e-05 -2213.2982 -2213.2982 -3384.9544 3384.9544 - 2340 4.0502928e-05 -2213.3125 -2213.3125 -3385.3593 3385.3593 - 2350 3.8868318e-05 -2213.3305 -2213.3305 -3384.4244 3384.4244 - 2360 1.0807153e-06 -2213.3353 -2213.3353 -3383.1417 3383.1417 - 2370 4.1861126e-07 -2213.3358 -2213.3358 -3383.6133 3383.6133 - 2380 1.5104317e-06 -2213.3366 -2213.3366 -3383.6956 3383.6956 - 2390 5.179944e-08 -2213.3371 -2213.3371 -3383.515 3383.515 - 2400 2.321406e-07 -2213.3373 -2213.3373 -3383.2925 3383.2925 - 2410 3.8792918e-08 -2213.3373 -2213.3373 -3383.5183 3383.5183 - 2420 9.4028486e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 -Loop time of 0.350103 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2898737 -2213.33734251 -2213.33735091 - Force two-norm initial, final = 0.437271 0.00827041 - Force max component initial, final = 0.0416374 0.000668958 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.249956 (71.3951) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00219679 (0.627469) -Outpt time (%) = 0.00190806 (0.545001) -Other time (%) = 0.0960417 (27.4324) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2420 0 -2213.3374 -2213.3374 -3383.3984 3383.3984 - 2421 4.7904985e-16 -2213.3374 -2213.3374 -3383.3984 3383.3984 -Loop time of 0.00419998 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735091 -2213.33735091 -2213.33735091 - Force two-norm initial, final = 0.00827041 0.00827041 - Force max component initial, final = 0.000668958 0.000668958 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.253003 (6023.92) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00222158 (52.8951) -Outpt time (%) = 0.00190806 (45.4303) -Other time (%) = -0.252933 (-6022.24) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2250 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 - 2260 2228.8767 -2021.8781 -2021.8781 14947.646 -14947.646 - 2270 2299.6764 -2026.6418 -2026.6418 15232.979 -15232.979 - 2280 2350.547 -2029.9561 -2029.9561 14837.757 -14837.757 - 2290 2371.7972 -2031.26 -2031.26 13827.385 -13827.385 - 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 -Loop time of 0.213938 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 - 2322 2340.7779 -2213.2915 -2213.2915 12696.132 -12696.132 -Loop time of 0.0840139 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.08713515 -2213.27357845 -2213.29152666 - Force two-norm initial, final = 70.0608 0.813473 - Force max component initial, final = 6.75232 0.140109 - Final line search alpha, max atom move = 0.125 0.0175137 - Iterations, force evaluations = 22 42 - -Pair time (%) = 0.0803223 (95.6059) -Neigh time (%) = 0.00189805 (2.25921) -Comm time (%) = 0.000599623 (0.713718) -Outpt time (%) = 0 (0) -Other time (%) = 0.001194 (1.42119) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 - 2310 2351.1074 -2029.5919 -2029.5919 14019.412 -14019.412 - 2320 2397.5442 -2032.4514 -2032.4514 13743.805 -13743.805 - 2330 2279.539 -2024.4271 -2024.4271 15347.71 -15347.71 - 2340 2357.1561 -2029.2415 -2029.2415 14883.37 -14883.37 - 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 -Loop time of 0.214586 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 - 2371 2425.5427 -2213.2892 -2213.2892 13273.248 -13273.248 -Loop time of 0.0829148 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.37358604 -2213.27018606 -2213.28919255 - Force two-norm initial, final = 68.5352 0.457517 - Force max component initial, final = 6.12881 0.0488175 - Final line search alpha, max atom move = 0.0578696 0.00282505 - Iterations, force evaluations = 21 42 - -Pair time (%) = 0.0791821 (95.4982) -Neigh time (%) = 0.00193715 (2.33631) -Comm time (%) = 0.00061512 (0.74187) -Outpt time (%) = 0 (0) -Other time (%) = 0.00118041 (1.42364) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 - 2360 2347.643 -2027.8913 -2027.8913 16409.17 -16409.17 - 2370 2352.0248 -2027.7949 -2027.7949 19025.546 -19025.546 - 2380 2511.9058 -2037.9356 -2037.9356 16776.904 -16776.904 - 2390 2439.2151 -2032.8167 -2032.8167 15185.361 -15185.361 - 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 -Loop time of 0.213916 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 - 2421 2394.9641 -2213.2951 -2213.2951 13059.328 -13059.328 -Loop time of 0.0876491 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.66378181 -2213.27919539 -2213.29514893 - Force two-norm initial, final = 70.8668 0.364617 - Force max component initial, final = 7.18103 0.0347445 - Final line search alpha, max atom move = 0.0527586 0.00183307 - Iterations, force evaluations = 21 44 - -Pair time (%) = 0.0839262 (95.7525) -Neigh time (%) = 0.00192118 (2.1919) -Comm time (%) = 0.000622749 (0.710503) -Outpt time (%) = 0 (0) -Other time (%) = 0.00117898 (1.34511) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 - 2410 2400.3057 -2029.7809 -2029.7809 16872.017 -16872.017 - 2420 2443.4629 -2032.393 -2032.393 16677.123 -16677.123 - 2430 2421.1398 -2030.7338 -2030.7338 15843.492 -15843.492 - 2440 2281.2448 -2021.3145 -2021.3145 16295.602 -16295.602 - 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 -Loop time of 0.21567 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 - 2474 2382.7685 -2213.3278 -2213.3278 12980.592 -12980.592 -Loop time of 0.104195 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.71906284 -2213.31585436 -2213.327815 - Force two-norm initial, final = 70.1037 0.222772 - Force max component initial, final = 5.81878 0.0222752 - Final line search alpha, max atom move = 0.0609902 0.00135857 - Iterations, force evaluations = 24 56 - -Pair time (%) = 0.100098 (96.0677) -Neigh time (%) = 0.00190902 (1.83216) -Comm time (%) = 0.000796318 (0.764258) -Outpt time (%) = 0 (0) -Other time (%) = 0.00139189 (1.33585) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.2899 -2213.2899 -3385.937 3385.937 - 2460 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 - 2470 1.8107958e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 - 2480 8.8430957e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 - 2490 4.7566919e-08 -2213.2899 -2213.2899 -3385.933 3385.933 - 2500 1.8765452e-07 -2213.29 -2213.29 -3385.9211 3385.9211 - 2510 9.0363815e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 - 2520 3.4496248e-06 -2213.2919 -2213.2919 -3385.6606 3385.6606 - 2530 1.6637679e-05 -2213.2984 -2213.2984 -3384.9434 3384.9434 - 2540 3.4499782e-05 -2213.3122 -2213.3122 -3385.3241 3385.3241 - 2550 3.780716e-05 -2213.3303 -2213.3303 -3384.3312 3384.3312 - 2560 7.881317e-07 -2213.3351 -2213.3351 -3383.0223 3383.0223 - 2570 4.553405e-07 -2213.3358 -2213.3358 -3383.7501 3383.7501 - 2580 4.6464939e-08 -2213.3361 -2213.3361 -3383.3812 3383.3812 - 2590 5.9301826e-07 -2213.3364 -2213.3364 -3383.7727 3383.7727 - 2600 1.251791e-06 -2213.3371 -2213.3371 -3383.4815 3383.4815 - 2610 5.9861615e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925 - 2620 2.268224e-08 -2213.3373 -2213.3373 -3383.476 3383.476 - 2627 6.8178137e-08 -2213.3373 -2213.3373 -3383.4147 3383.4147 -Loop time of 0.369669 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2898737 -2213.33733377 -2213.33734006 - Force two-norm initial, final = 0.437271 0.00946336 - Force max component initial, final = 0.0416374 0.00078524 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.259966 (70.324) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00230384 (0.623217) -Outpt time (%) = 0.0020206 (0.546596) -Other time (%) = 0.105378 (28.5062) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2627 0 -2213.3373 -2213.3373 -3383.4147 3383.4147 - 2628 6.2721556e-16 -2213.3373 -2213.3373 -3383.4147 3383.4147 -Loop time of 0.00399518 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734006 -2213.33734006 -2213.33734006 - Force two-norm initial, final = 0.00946336 0.00946336 - Force max component initial, final = 0.00078524 0.00078524 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.263034 (6583.79) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00232887 (58.2921) -Outpt time (%) = 0.0020206 (50.5759) -Other time (%) = -0.263389 (-6592.66) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 - 1860 2501.4359 -2033.0234 -2033.0234 18546.174 -18546.174 - 1870 2466.4532 -2030.5145 -2030.5145 17655.794 -17655.794 - 1880 2428.2949 -2027.8779 -2027.8779 17848.81 -17848.81 - 1890 2414.5403 -2026.8905 -2026.8905 16478.341 -16478.341 - 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 -Loop time of 0.215042 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 - 1921 2382.8059 -2213.2909 -2213.2909 12986.098 -12986.098 -Loop time of 0.076822 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.71942671 -2213.26942076 -2213.29085041 - Force two-norm initial, final = 72.7213 0.634624 - Force max component initial, final = 7.21326 0.0491995 - Final line search alpha, max atom move = 0.0841344 0.00413937 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.0734046 (95.5514) -Neigh time (%) = 0.00193691 (2.5213) -Comm time (%) = 0.000545502 (0.710085) -Outpt time (%) = 0 (0) -Other time (%) = 0.000935078 (1.2172) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 - 1910 2358.7907 -2023.0305 -2023.0305 16699.339 -16699.339 - 1920 2382.6491 -2024.4256 -2024.4256 17113.321 -17113.321 - 1930 2494.554 -2031.6047 -2031.6047 16284.273 -16284.273 - 1940 2423.2758 -2026.7366 -2026.7366 16645.58 -16645.58 - 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 -Loop time of 0.216792 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 - 1974 2446.6188 -2213.3077 -2213.3077 13417.284 -13417.284 -Loop time of 0.0987 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.17821391 -2213.29674559 -2213.30773728 - Force two-norm initial, final = 70.741 0.333397 - Force max component initial, final = 6.24104 0.0311417 - Final line search alpha, max atom move = 0.0625 0.00194635 - Iterations, force evaluations = 24 53 - -Pair time (%) = 0.0938704 (95.1067) -Neigh time (%) = 0.00286436 (2.90209) -Comm time (%) = 0.00077033 (0.780476) -Outpt time (%) = 0 (0) -Other time (%) = 0.00119495 (1.21069) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 1960 9.7591048e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 1970 1.0700445e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 1980 5.2252484e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 1990 2.8096968e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 - 2000 1.1068774e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 - 2010 5.2969713e-07 -2213.286 -2213.286 -3388.6225 3388.6225 - 2020 1.9775385e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 - 2030 9.1646247e-06 -2213.2905 -2213.2905 -3388.4293 3388.4293 - 2040 2.4750488e-05 -2213.3005 -2213.3005 -3387.1685 3387.1685 - 2050 5.3664445e-05 -2213.3266 -2213.3266 -3384.5093 3384.5093 - 2060 9.0964555e-07 -2213.3368 -2213.3368 -3383.537 3383.537 - 2070 1.1932077e-07 -2213.3371 -2213.3371 -3383.4814 3383.4814 - 2080 3.3482645e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 - 2090 2.1008108e-08 -2213.3373 -2213.3373 -3383.402 3383.402 - 2100 4.7030984e-08 -2213.3373 -2213.3373 -3383.4303 3383.4303 - 2110 1.0890321e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922 - 2120 3.0102151e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 2125 1.1970644e-09 -2213.3374 -2213.3374 -3383.3885 3383.3885 -Loop time of 0.370285 on 1 procs for 175 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28569783 -2213.33737535 -2213.3373756 - Force two-norm initial, final = 0.33614 0.00454033 - Force max component initial, final = 0.0352185 0.000408026 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 175 175 - -Pair time (%) = 0.257048 (69.4191) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0022552 (0.609045) -Outpt time (%) = 0.00205708 (0.555538) -Other time (%) = 0.108924 (29.4164) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2125 0 -2213.3374 -2213.3374 -3383.3885 3383.3885 - 2126 1.4437808e-16 -2213.3374 -2213.3374 -3383.3885 3383.3885 -Loop time of 0.00402188 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373756 -2213.3373756 -2213.3373756 - Force two-norm initial, final = 0.00454033 0.00454033 - Force max component initial, final = 0.000408026 0.000408026 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.260102 (6467.16) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00229216 (56.9921) -Outpt time (%) = 0.00205708 (51.1471) -Other time (%) = -0.260429 (-6475.3) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 1950 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 - 1960 2417.0626 -2026.8607 -2026.8607 16500.922 -16500.922 - 1970 2432.2276 -2027.7306 -2027.7306 17899.102 -17899.102 - 1980 2471.9489 -2030.2506 -2030.2506 17725.564 -17725.564 - 1990 2508.4945 -2032.6455 -2032.6455 18629.984 -18629.984 - 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 -Loop time of 0.214802 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 - 2023 2501.0001 -2213.2345 -2213.2345 13782.867 -13782.867 -Loop time of 0.0948 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.29525827 -2213.21496163 -2213.2345375 - Force two-norm initial, final = 70.3198 0.426903 - Force max component initial, final = 6.57974 0.0424996 - Final line search alpha, max atom move = 0.0625 0.00265622 - Iterations, force evaluations = 23 49 - -Pair time (%) = 0.0908794 (95.8644) -Neigh time (%) = 0.00192809 (2.03385) -Comm time (%) = 0.000675201 (0.712238) -Outpt time (%) = 0 (0) -Other time (%) = 0.00131726 (1.38952) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 - 2010 2396.784 -2025.7074 -2025.7074 18654.603 -18654.603 - 2020 2384.2181 -2025.2207 -2025.2207 17786.46 -17786.46 - 2030 2524.9259 -2034.9141 -2034.9141 15140.187 -15140.187 - 2040 2526.4583 -2035.6677 -2035.6677 14050.609 -14050.609 - 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 -Loop time of 0.215618 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 - 2074 2293.4626 -2213.279 -2213.279 12367.745 -12367.745 -Loop time of 0.0933299 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2021.10781655 -2213.26618526 -2213.2789707 - Force two-norm initial, final = 72.5187 0.56781 - Force max component initial, final = 6.46166 0.0624999 - Final line search alpha, max atom move = 0.125 0.00781249 - Iterations, force evaluations = 24 48 - -Pair time (%) = 0.0884256 (94.7452) -Neigh time (%) = 0.002877 (3.08261) -Comm time (%) = 0.000699043 (0.749002) -Outpt time (%) = 0 (0) -Other time (%) = 0.00132823 (1.42316) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2060 9.7591063e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2070 1.0700467e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2080 5.225329e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2090 2.8098966e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 - 2100 1.1072797e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 - 2110 5.3047619e-07 -2213.286 -2213.286 -3388.6225 3388.6225 - 2120 1.9925922e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 - 2130 9.4007182e-06 -2213.2905 -2213.2905 -3388.4253 3388.4253 - 2140 2.3608321e-05 -2213.3004 -2213.3004 -3387.1814 3387.1814 - 2150 5.1960532e-05 -2213.326 -2213.326 -3384.574 3384.574 - 2160 8.8209207e-07 -2213.3365 -2213.3365 -3383.6208 3383.6208 - 2170 2.0792112e-07 -2213.3366 -2213.3366 -3383.5166 3383.5166 - 2180 4.6544819e-07 -2213.3369 -2213.3369 -3383.4631 3383.4631 - 2190 3.4944142e-08 -2213.3372 -2213.3372 -3383.4529 3383.4529 - 2200 1.3267661e-08 -2213.3372 -2213.3372 -3383.3972 3383.3972 - 2210 1.0173823e-07 -2213.3372 -2213.3372 -3383.4134 3383.4134 - 2220 3.0860471e-09 -2213.3373 -2213.3373 -3383.421 3383.421 - 2230 4.3095548e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 - 2236 5.0490356e-09 -2213.3373 -2213.3373 -3383.3984 3383.3984 -Loop time of 0.399352 on 1 procs for 186 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28569783 -2213.33733738 -2213.33733817 - Force two-norm initial, final = 0.33614 0.00771865 - Force max component initial, final = 0.0352185 0.000466558 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 186 186 - -Pair time (%) = 0.273582 (68.5064) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00233483 (0.584655) -Outpt time (%) = 0.00224972 (0.563342) -Other time (%) = 0.121186 (30.3456) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2236 0 -2213.3373 -2213.3373 -3383.3984 3383.3984 - 2237 4.1726221e-16 -2213.3373 -2213.3373 -3383.3984 3383.3984 -Loop time of 0.00408697 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733817 -2213.33733817 -2213.33733817 - Force two-norm initial, final = 0.00771865 0.00771865 - Force max component initial, final = 0.000466558 0.000466558 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.276638 (6768.77) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00236058 (57.7587) -Outpt time (%) = 0.00224972 (55.0461) -Other time (%) = -0.277161 (-6781.58) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2050 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 - 2060 2493.7953 -2032.8105 -2032.8105 18502.366 -18502.366 - 2070 2449.4684 -2031.0813 -2031.0813 17452.788 -17452.788 - 2080 2402.2049 -2029.2681 -2029.2681 17519.373 -17519.373 - 2090 2378.2418 -2029.0335 -2029.0335 16064.361 -16064.361 - 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 -Loop time of 0.214831 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 - 2121 2339.2013 -2213.2806 -2213.2806 12678.977 -12678.977 -Loop time of 0.081605 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.76507757 -2213.26713444 -2213.28063829 - Force two-norm initial, final = 72.1305 0.602911 - Force max component initial, final = 7.12205 0.0556615 - Final line search alpha, max atom move = 0.0413614 0.00230224 - Iterations, force evaluations = 21 41 - -Pair time (%) = 0.0779188 (95.4829) -Neigh time (%) = 0.00193715 (2.37382) -Comm time (%) = 0.000579834 (0.710538) -Outpt time (%) = 0 (0) -Other time (%) = 0.0011692 (1.43276) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 - 2110 2309.929 -2027.0479 -2027.0479 16121.057 -16121.057 - 2120 2327.3796 -2029.2652 -2029.2652 16570.154 -16570.154 - 2130 2430.8009 -2037.104 -2037.104 15728.472 -15728.472 - 2140 2359.1407 -2033.3584 -2033.3584 16137.95 -16137.95 - 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 -Loop time of 0.215992 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 - 2171 2373.9704 -2213.2611 -2213.2611 12906.321 -12906.321 -Loop time of 0.082387 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2035.26964524 -2213.24250499 -2213.26108707 - Force two-norm initial, final = 69.6603 0.745372 - Force max component initial, final = 6.06402 0.0730043 - Final line search alpha, max atom move = 0.125 0.00912554 - Iterations, force evaluations = 21 42 - -Pair time (%) = 0.0776942 (94.304) -Neigh time (%) = 0.0028708 (3.48453) -Comm time (%) = 0.000659227 (0.80016) -Outpt time (%) = 0 (0) -Other time (%) = 0.00116277 (1.41135) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2160 9.7591078e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2170 1.0700491e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2180 5.2254149e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2190 2.8101098e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 - 2200 1.1077097e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 - 2210 5.3131734e-07 -2213.286 -2213.286 -3388.6225 3388.6225 - 2220 2.0096411e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 - 2230 9.7971451e-06 -2213.2906 -2213.2906 -3388.4197 3388.4197 - 2240 2.3309278e-05 -2213.3005 -2213.3005 -3387.1724 3387.1724 - 2250 4.9164728e-05 -2213.3256 -2213.3256 -3384.6229 3384.6229 - 2260 1.4707804e-06 -2213.3365 -2213.3365 -3383.6067 3383.6067 - 2270 1.8020944e-07 -2213.3369 -2213.3369 -3383.4982 3383.4982 - 2280 3.9309068e-07 -2213.3371 -2213.3371 -3383.4114 3383.4114 - 2290 4.8076713e-08 -2213.3373 -2213.3373 -3383.4184 3383.4184 - 2300 1.1771865e-08 -2213.3373 -2213.3373 -3383.3968 3383.3968 - 2310 6.7084676e-08 -2213.3373 -2213.3373 -3383.3967 3383.3967 - 2320 3.6714124e-09 -2213.3374 -2213.3374 -3383.4123 3383.4123 - 2330 1.5694724e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976 - 2333 3.475853e-09 -2213.3374 -2213.3374 -3383.4019 3383.4019 -Loop time of 0.397534 on 1 procs for 183 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28569783 -2213.33735699 -2213.33735734 - Force two-norm initial, final = 0.33614 0.00636252 - Force max component initial, final = 0.0352185 0.000826625 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 183 183 - -Pair time (%) = 0.268871 (67.6347) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00232673 (0.58529) -Outpt time (%) = 0.00227332 (0.571856) -Other time (%) = 0.124063 (31.2082) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2333 0 -2213.3374 -2213.3374 -3383.4019 3383.4019 - 2334 2.8352047e-16 -2213.3374 -2213.3374 -3383.4019 3383.4019 -Loop time of 0.00408602 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735734 -2213.33735734 -2213.33735734 - Force two-norm initial, final = 0.00636252 0.00636252 - Force max component initial, final = 0.000826625 0.000826625 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.271918 (6654.84) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00235176 (57.5563) -Outpt time (%) = 0.00227332 (55.6366) -Other time (%) = -0.272457 (-6668.03) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2150 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 - 2160 2351.0113 -2029.3655 -2029.3655 15819.391 -15819.391 - 2170 2362.4527 -2030.8553 -2030.8553 16998.993 -16998.993 - 2180 2396.6316 -2033.7905 -2033.7905 16772.06 -16772.06 - 2190 2427.7882 -2036.5176 -2036.5176 17726.256 -17726.256 - 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 -Loop time of 0.213038 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 - 2224 2429.5055 -2213.3231 -2213.3231 13302.016 -13302.016 -Loop time of 0.099807 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2037.33571368 -2213.30796555 -2213.32310246 - Force two-norm initial, final = 69.414 0.339278 - Force max component initial, final = 6.49344 0.0317954 - Final line search alpha, max atom move = 0.0625 0.00198721 - Iterations, force evaluations = 24 53 - -Pair time (%) = 0.0957775 (95.9627) -Neigh time (%) = 0.00193119 (1.93492) -Comm time (%) = 0.000727177 (0.728583) -Outpt time (%) = 0 (0) -Other time (%) = 0.00137115 (1.3738) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 - 2210 2339.2443 -2032.0794 -2032.0794 18003.512 -18003.512 - 2220 2327.1549 -2031.8891 -2031.8891 17291.429 -17291.429 - 2230 2467.4463 -2041.6984 -2041.6984 14868.576 -14868.576 - 2240 2466.7438 -2042.304 -2042.304 13801.24 -13801.24 - 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 -Loop time of 0.213361 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 - 2273 2239.3511 -2213.3202 -2213.3202 11987.029 -11987.029 -Loop time of 0.0881109 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.95517292 -2213.31031713 -2213.32015716 - Force two-norm initial, final = 71.5879 0.294715 - Force max component initial, final = 6.37104 0.0683943 - Final line search alpha, max atom move = 0.0554122 0.00378988 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.0832868 (94.5249) -Neigh time (%) = 0.00287986 (3.26845) -Comm time (%) = 0.00066781 (0.75792) -Outpt time (%) = 0 (0) -Other time (%) = 0.00127649 (1.44873) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2260 9.7591056e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2270 1.0700457e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2280 5.2252916e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2290 2.8098041e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 - 2300 1.1070944e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 - 2310 5.3012734e-07 -2213.286 -2213.286 -3388.6225 3388.6225 - 2320 1.9867557e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 - 2330 9.4999949e-06 -2213.2905 -2213.2905 -3388.4251 3388.4251 - 2340 2.491644e-05 -2213.3007 -2213.3007 -3387.1469 3387.1469 - 2350 5.0778967e-05 -2213.3263 -2213.3263 -3384.5438 3384.5438 - 2360 1.0560128e-06 -2213.3367 -2213.3367 -3383.5788 3383.5788 - 2370 1.3637331e-07 -2213.337 -2213.337 -3383.4919 3383.4919 - 2380 3.892617e-07 -2213.3372 -2213.3372 -3383.4086 3383.4086 - 2390 5.4537736e-08 -2213.3373 -2213.3373 -3383.409 3383.409 - 2400 9.9259257e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959 - 2410 5.4193871e-08 -2213.3373 -2213.3373 -3383.3961 3383.3961 - 2420 3.9789657e-09 -2213.3374 -2213.3374 -3383.4074 3383.4074 - 2421 5.1601027e-09 -2213.3374 -2213.3374 -3383.4024 3383.4024 -Loop time of 0.377893 on 1 procs for 171 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28569783 -2213.33736697 -2213.33736754 - Force two-norm initial, final = 0.33614 0.00586664 - Force max component initial, final = 0.0352185 0.00106919 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 171 171 - -Pair time (%) = 0.251384 (66.5224) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221705 (0.586688) -Outpt time (%) = 0.00215435 (0.570095) -Other time (%) = 0.122138 (32.3208) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2421 0 -2213.3374 -2213.3374 -3383.4024 3383.4024 - 2422 2.4104874e-16 -2213.3374 -2213.3374 -3383.4024 3383.4024 -Loop time of 0.00412297 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736754 -2213.33736754 -2213.33736754 - Force two-norm initial, final = 0.00586664 0.00586664 - Force max component initial, final = 0.00106919 0.00106919 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.254428 (6170.98) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00224185 (54.3746) -Outpt time (%) = 0.00215435 (52.2524) -Other time (%) = -0.254701 (-6177.6) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2250 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 - 2260 2410.3928 -2036.7187 -2036.7187 17575.118 -17575.118 - 2270 2370.9764 -2034.7796 -2034.7796 16458.308 -16458.308 - 2280 2329.179 -2032.6398 -2032.6398 16576.344 -16576.344 - 2290 2308.7212 -2031.8269 -2031.8269 15349.037 -15349.037 - 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 -Loop time of 0.213157 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 - 2323 2292.2723 -2213.2869 -2213.2869 12374.582 -12374.582 -Loop time of 0.093431 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.16331412 -2213.26738146 -2213.28689104 - Force two-norm initial, final = 71.4767 0.669929 - Force max component initial, final = 7.02007 0.0831658 - Final line search alpha, max atom move = 0.125 0.0103957 - Iterations, force evaluations = 23 49 - -Pair time (%) = 0.0895197 (95.8137) -Neigh time (%) = 0.0019381 (2.07437) -Comm time (%) = 0.000680447 (0.728288) -Outpt time (%) = 0 (0) -Other time (%) = 0.00129271 (1.38359) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 - 2310 2286.6887 -2031.0963 -2031.0963 15777.628 -15777.628 - 2320 2310.4099 -2032.8215 -2032.8215 16551.448 -16551.448 - 2330 2420.8721 -2040.198 -2040.198 15870.37 -15870.37 - 2340 2360.5222 -2036.2852 -2036.2852 16422.415 -16422.415 - 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 -Loop time of 0.215401 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 - 2372 2374.879 -2213.2843 -2213.2843 12916.8 -12916.8 -Loop time of 0.0848758 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2037.30402277 -2213.26324137 -2213.28432503 - Force two-norm initial, final = 69.5028 0.508249 - Force max component initial, final = 5.94291 0.0632065 - Final line search alpha, max atom move = 0.0593964 0.00375424 - Iterations, force evaluations = 22 44 - -Pair time (%) = 0.0801263 (94.4041) -Neigh time (%) = 0.00288606 (3.40033) -Comm time (%) = 0.000671864 (0.791584) -Outpt time (%) = 0 (0) -Other time (%) = 0.00119162 (1.40395) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2360 9.7591045e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 2370 1.070044e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2380 5.2252323e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 2390 2.8096569e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 - 2400 1.1067973e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 - 2410 5.2954335e-07 -2213.286 -2213.286 -3388.6225 3388.6225 - 2420 1.9746741e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 - 2430 9.1286812e-06 -2213.2905 -2213.2905 -3388.4299 3388.4299 - 2440 2.5000364e-05 -2213.3006 -2213.3006 -3387.1648 3387.1648 - 2450 5.2831379e-05 -2213.3265 -2213.3265 -3384.5164 3384.5164 - 2460 8.70274e-07 -2213.3368 -2213.3368 -3383.5305 3383.5305 - 2470 1.1242747e-07 -2213.3371 -2213.3371 -3383.4795 3383.4795 - 2480 3.4285908e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 - 2490 8.773317e-09 -2213.3373 -2213.3373 -3383.3515 3383.3515 - 2500 1.9870501e-08 -2213.3374 -2213.3374 -3383.4085 3383.4085 - 2510 4.8522704e-08 -2213.3374 -2213.3374 -3383.4177 3383.4177 - 2520 2.9546728e-10 -2213.3374 -2213.3374 -3383.3797 3383.3797 - 2526 2.1091305e-09 -2213.3374 -2213.3374 -3383.3903 3383.3903 -Loop time of 0.392605 on 1 procs for 176 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28569783 -2213.33738125 -2213.33738145 - Force two-norm initial, final = 0.33614 0.00385858 - Force max component initial, final = 0.0352185 0.000444334 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 176 176 - -Pair time (%) = 0.25845 (65.8295) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00224257 (0.571201) -Outpt time (%) = 0.00215101 (0.547882) -Other time (%) = 0.129761 (33.0514) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2526 0 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2530 1.6684004e-15 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2540 3.5995313e-14 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2550 2.8154528e-13 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2560 1.3192016e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2570 6.6139952e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2580 2.6495305e-11 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2590 1.217781e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905 -Loop time of 0.146378 on 1 procs for 64 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738145 -2213.33738151 -2213.33738152 - Force two-norm initial, final = 0.00385858 0.00379201 - Force max component initial, final = 0.000444334 0.000439348 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 64 64 - -Pair time (%) = 0.353325 (241.378) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00306582 (2.09446) -Outpt time (%) = 0.00290895 (1.98728) -Other time (%) = -0.212921 (-145.46) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 - 1960 2394.513 -2024.7905 -2024.7905 16887.335 -16887.335 - 1970 2498.247 -2031.7442 -2031.7442 17255.424 -17255.424 - 1980 2500.107 -2032.0946 -2032.0946 18612.674 -18612.674 - 1990 2431.3529 -2027.9904 -2027.9904 18342.637 -18342.637 - 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 -Loop time of 0.21253 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 - 2020 2380.3052 -2213.2921 -2213.2921 12965.814 -12965.814 -Loop time of 0.0822489 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.14808077 -2213.2730201 -2213.29212813 - Force two-norm initial, final = 74.7844 0.851907 - Force max component initial, final = 8.2311 0.0704769 - Final line search alpha, max atom move = 0.0309644 0.00218227 - Iterations, force evaluations = 20 42 - -Pair time (%) = 0.0787401 (95.7339) -Neigh time (%) = 0.00192022 (2.33465) -Comm time (%) = 0.000607014 (0.73802) -Outpt time (%) = 0 (0) -Other time (%) = 0.000981569 (1.19341) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 - 2010 2489.4767 -2033.0223 -2033.0223 16955.071 -16955.071 - 2020 2525.5622 -2036.3768 -2036.3768 16564.959 -16564.959 - 2030 2347.9191 -2025.9322 -2025.9322 17023.484 -17023.484 - 2040 2332.3839 -2026.3058 -2026.3058 16378.213 -16378.213 - 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 -Loop time of 0.212833 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 - 2071 2410.2876 -2213.2998 -2213.2998 13165.687 -13165.687 -Loop time of 0.0744989 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.00941605 -2213.27977877 -2213.29977306 - Force two-norm initial, final = 69.117 0.454844 - Force max component initial, final = 7.06582 0.048741 - Final line search alpha, max atom move = 0.083198 0.00405516 - Iterations, force evaluations = 21 36 - -Pair time (%) = 0.071147 (95.5007) -Neigh time (%) = 0.00191903 (2.57592) -Comm time (%) = 0.00051856 (0.696065) -Outpt time (%) = 0 (0) -Other time (%) = 0.000914335 (1.22731) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 - 2060 2349.6533 -2030.7123 -2030.7123 14502.713 -14502.713 - 2070 2256.7474 -2026.2476 -2026.2476 14753.568 -14753.568 - 2080 2342.3515 -2033.4185 -2033.4185 15842.484 -15842.484 - 2090 2418.592 -2039.9715 -2039.9715 16475.568 -16475.568 - 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 -Loop time of 0.213344 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 - 2122 2256.9696 -2210.7729 -2210.7729 12533.14 -12533.14 -Loop time of 0.086133 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.69137845 -2210.75511062 -2210.77293329 - Force two-norm initial, final = 72.3267 0.691048 - Force max component initial, final = 7.2804 0.105579 - Final line search alpha, max atom move = 0.0655127 0.00691679 - Iterations, force evaluations = 22 42 - -Pair time (%) = 0.0826027 (95.9014) -Neigh time (%) = 0.0019381 (2.25013) -Comm time (%) = 0.000598669 (0.695052) -Outpt time (%) = 0 (0) -Other time (%) = 0.00099349 (1.15344) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2110 9.6005639e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2120 1.052717e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 2130 5.1424838e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 2140 2.7693558e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2150 1.0995733e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 2160 5.4170995e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 - 2170 2.3327422e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 - 2180 1.1064132e-05 -2213.3129 -2213.3129 -3385.5223 3385.5223 - 2190 6.1227007e-08 -2213.3183 -2213.3183 -3385.1812 3385.1812 - 2200 2.098825e-06 -2213.3194 -2213.3194 -3385.1807 3385.1807 - 2210 1.0104659e-05 -2213.3239 -2213.3239 -3384.7757 3384.7757 - 2220 3.5886828e-07 -2213.3284 -2213.3284 -3384.2195 3384.2195 - 2230 4.2497701e-06 -2213.3305 -2213.3305 -3384.067 3384.067 - 2240 4.2760516e-08 -2213.3353 -2213.3353 -3383.6565 3383.6565 - 2250 1.3158784e-07 -2213.3355 -2213.3355 -3383.5846 3383.5846 - 2260 8.5832085e-09 -2213.336 -2213.336 -3383.5424 3383.5424 - 2270 3.6382649e-07 -2213.3362 -2213.3362 -3383.5117 3383.5117 - 2280 1.9643524e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 - 2290 4.7433189e-08 -2213.3369 -2213.3369 -3383.4462 3383.4462 - 2300 2.4333002e-09 -2213.337 -2213.337 -3383.4338 3383.4338 -Loop time of 0.456095 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.30773728 -2213.33699914 -2213.33699992 - Force two-norm initial, final = 0.333397 0.0212474 - Force max component initial, final = 0.0311417 0.00131666 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.291254 (63.8582) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00253081 (0.554887) -Outpt time (%) = 0.00259304 (0.568531) -Other time (%) = 0.159717 (35.0184) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.337 -2213.337 -3383.4338 3383.4338 - 2310 3.8992737e-13 -2213.337 -2213.337 -3383.4338 3383.4338 - 2320 4.2756629e-12 -2213.337 -2213.337 -3383.4338 3383.4338 - 2330 2.0886582e-11 -2213.337 -2213.337 -3383.4338 3383.4338 - 2340 1.1250238e-10 -2213.337 -2213.337 -3383.4338 3383.4338 - 2350 4.4665245e-10 -2213.337 -2213.337 -3383.4338 3383.4338 - 2360 2.2081287e-09 -2213.337 -2213.337 -3383.4337 3383.4337 - 2370 9.5150577e-09 -2213.337 -2213.337 -3383.4333 3383.4333 - 2380 5.4001029e-08 -2213.337 -2213.337 -3383.431 3383.431 - 2390 1.3871428e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 - 2400 3.8887386e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 - 2410 1.2029409e-10 -2213.3373 -2213.3373 -3383.399 3383.399 - 2415 1.547394e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 -Loop time of 0.268207 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33699992 -2213.33734529 -2213.33734555 - Force two-norm initial, final = 0.0212474 0.00710127 - Force max component initial, final = 0.00131666 0.000426206 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.459875 (171.463) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00400257 (1.49234) -Outpt time (%) = 0.00399947 (1.49119) -Other time (%) = -0.19967 (-74.4464) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2100 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 - 2110 2296.6979 -2026.7845 -2026.7845 16052.581 -16052.581 - 2120 2299.5834 -2028.0004 -2028.0004 16366.306 -16366.306 - 2130 2462.161 -2039.642 -2039.642 15759.53 -15759.53 - 2140 2414.4618 -2037.401 -2037.401 16122.21 -16122.21 - 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 -Loop time of 0.212258 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 - 2170 2306.8863 -2213.3106 -2213.3106 12459.072 -12459.072 -Loop time of 0.0815759 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.12267704 -2213.2993079 -2213.31055301 - Force two-norm initial, final = 73.6719 0.324483 - Force max component initial, final = 8.03812 0.0257237 - Final line search alpha, max atom move = 0.0625 0.00160773 - Iterations, force evaluations = 20 42 - -Pair time (%) = 0.0779328 (95.5342) -Neigh time (%) = 0.00192094 (2.35479) -Comm time (%) = 0.000591755 (0.725404) -Outpt time (%) = 0 (0) -Other time (%) = 0.00113034 (1.38563) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 - 2160 2358.3696 -2035.1936 -2035.1936 17473.968 -17473.968 - 2170 2423.8504 -2040.0841 -2040.0841 17880.969 -17880.969 - 2180 2413.3411 -2039.9829 -2039.9829 16729.225 -16729.225 - 2190 2322.3021 -2034.4948 -2034.4948 16238.744 -16238.744 - 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 -Loop time of 0.210215 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 - 2221 2365.4659 -2213.2682 -2213.2682 12843.506 -12843.506 -Loop time of 0.0774848 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2037.78424643 -2213.2543139 -2213.2681526 - Force two-norm initial, final = 69.4439 0.554511 - Force max component initial, final = 6.1573 0.0799222 - Final line search alpha, max atom move = 0.111624 0.00892123 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.0729275 (94.1184) -Neigh time (%) = 0.0028522 (3.68098) -Comm time (%) = 0.000595093 (0.768012) -Outpt time (%) = 0 (0) -Other time (%) = 0.00111008 (1.43264) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 - 2210 2336.5293 -2036.2107 -2036.2107 15992.569 -15992.569 - 2220 2397.873 -2040.5532 -2040.5532 15700.842 -15700.842 - 2230 2292.4026 -2033.8248 -2033.8248 16329.187 -16329.187 - 2240 2266.5877 -2032.2333 -2032.2333 15731.35 -15731.35 - 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 -Loop time of 0.215595 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 - 2271 2287.7325 -2213.2957 -2213.2957 12327.316 -12327.316 -Loop time of 0.0826099 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.56833625 -2213.2818598 -2213.29571451 - Force two-norm initial, final = 71.3761 0.402399 - Force max component initial, final = 6.95671 0.0392624 - Final line search alpha, max atom move = 0.0625 0.0024539 - Iterations, force evaluations = 21 42 - -Pair time (%) = 0.0789409 (95.5586) -Neigh time (%) = 0.00193691 (2.34465) -Comm time (%) = 0.000598431 (0.724406) -Outpt time (%) = 0 (0) -Other time (%) = 0.00113368 (1.37233) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2260 9.6005257e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2270 1.0526578e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 2280 5.1403721e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 2290 2.7641214e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2300 1.089038e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 2310 5.2135356e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 - 2320 1.9478742e-06 -2213.3089 -2213.3089 -3386.1119 3386.1119 - 2330 8.8560227e-06 -2213.3123 -2213.3123 -3385.5978 3385.5978 - 2340 1.9095989e-05 -2213.3202 -2213.3202 -3385.1553 3385.1553 - 2350 2.3705148e-05 -2213.3316 -2213.3316 -3383.603 3383.603 - 2360 1.6138695e-06 -2213.335 -2213.335 -3383.3374 3383.3374 - 2370 6.6559951e-07 -2213.3353 -2213.3353 -3383.524 3383.524 - 2380 1.9318761e-06 -2213.3363 -2213.3363 -3383.471 3383.471 - 2390 1.2006581e-07 -2213.3369 -2213.3369 -3383.4805 3383.4805 - 2400 5.3402939e-08 -2213.3369 -2213.3369 -3383.4602 3383.4602 - 2410 4.0145005e-07 -2213.3371 -2213.3371 -3383.397 3383.397 - 2420 4.5409487e-07 -2213.3374 -2213.3374 -3383.403 3383.403 - 2430 2.2479773e-09 -2213.3374 -2213.3374 -3383.3859 3383.3859 - 2431 2.8448657e-09 -2213.3374 -2213.3374 -3383.3928 3383.3928 -Loop time of 0.423937 on 1 procs for 181 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30773728 -2213.33738746 -2213.33738772 - Force two-norm initial, final = 0.333397 0.00316633 - Force max component initial, final = 0.0311417 0.000309078 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 181 181 - -Pair time (%) = 0.265297 (62.5793) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00233912 (0.551762) -Outpt time (%) = 0.00229216 (0.540683) -Other time (%) = 0.154009 (36.3283) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2431 0 -2213.3374 -2213.3374 -3383.3928 3383.3928 - 2432 7.0216378e-17 -2213.3374 -2213.3374 -3383.3928 3383.3928 -Loop time of 0.00469899 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738772 -2213.33738772 -2213.33738772 - Force two-norm initial, final = 0.00316633 0.00316633 - Force max component initial, final = 0.000309078 0.000309078 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.268361 (5711.03) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0023663 (50.3577) -Outpt time (%) = 0.00229216 (48.7797) -Other time (%) = -0.26832 (-5710.16) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2250 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 - 2260 2318.8815 -2034.5378 -2034.5378 16208.362 -16208.362 - 2270 2407.8456 -2040.1761 -2040.1761 16662.548 -16662.548 - 2280 2416.1381 -2040.451 -2040.451 17780.562 -17780.562 - 2290 2348.1784 -2035.7285 -2035.7285 17355.837 -17355.837 - 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 -Loop time of 0.21003 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 - 2320 2295.3639 -2213.2328 -2213.2328 12372.735 -12372.735 -Loop time of 0.0844228 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.91065761 -2213.21602866 -2213.23279686 - Force two-norm initial, final = 73.5102 0.783145 - Force max component initial, final = 8.01688 0.0647808 - Final line search alpha, max atom move = 0.125 0.0080976 - Iterations, force evaluations = 20 44 - -Pair time (%) = 0.0807467 (95.6455) -Neigh time (%) = 0.00190187 (2.25279) -Comm time (%) = 0.000627041 (0.742739) -Outpt time (%) = 0 (0) -Other time (%) = 0.00114727 (1.35896) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 - 2310 2400.8482 -2038.4162 -2038.4162 15991.13 -15991.13 - 2320 2445.6669 -2040.8619 -2040.8619 15614.889 -15614.889 - 2330 2281.9013 -2029.5321 -2029.5321 16200.258 -16200.258 - 2340 2278.2174 -2028.6279 -2028.6279 15860.495 -15860.495 - 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 -Loop time of 0.212218 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 - 2372 2388.6301 -2213.2598 -2213.2598 13019.679 -13019.679 -Loop time of 0.0865111 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.99124741 -2213.2392051 -2213.25975052 - Force two-norm initial, final = 68.8194 0.665247 - Force max component initial, final = 7.0293 0.127807 - Final line search alpha, max atom move = 0.10665 0.0136307 - Iterations, force evaluations = 22 44 - -Pair time (%) = 0.0827789 (95.6859) -Neigh time (%) = 0.0018959 (2.19152) -Comm time (%) = 0.000647306 (0.748235) -Outpt time (%) = 0 (0) -Other time (%) = 0.00118899 (1.37438) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14254 ave 14254 max 14254 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14254 -Ave neighs/atom = 27.8943 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 - 2360 2365.7233 -2032.3838 -2032.3838 14682.728 -14682.728 - 2370 2292.7378 -2026.3007 -2026.3007 15309.291 -15309.291 - 2380 2401.6887 -2031.9543 -2031.9543 16657.439 -16657.439 - 2390 2501.596 -2036.7428 -2036.7428 17544.231 -17544.231 - 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 -Loop time of 0.213235 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 - 2424 2350.5996 -2210.788 -2210.788 13202.606 -13202.606 -Loop time of 0.104095 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.95593695 -2210.77269839 -2210.78801151 - Force two-norm initial, final = 73.6481 0.560941 - Force max component initial, final = 7.42008 0.150366 - Final line search alpha, max atom move = 0.0400459 0.00602154 - Iterations, force evaluations = 24 53 - -Pair time (%) = 0.100071 (96.134) -Neigh time (%) = 0.00190282 (1.82796) -Comm time (%) = 0.000726461 (0.697883) -Outpt time (%) = 0 (0) -Other time (%) = 0.00139499 (1.34011) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2410 9.6005641e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2420 1.0527172e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 2430 5.1424926e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 2440 2.7693775e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2450 1.099617e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 2460 5.4179237e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 - 2470 2.3337871e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 - 2480 1.1013785e-05 -2213.3128 -2213.3128 -3385.5228 3385.5228 - 2490 6.1253017e-08 -2213.3183 -2213.3183 -3385.1821 3385.1821 - 2500 2.1056415e-06 -2213.3194 -2213.3194 -3385.1812 3385.1812 - 2510 1.0080232e-05 -2213.3239 -2213.3239 -3384.7771 3384.7771 - 2520 3.6019845e-07 -2213.3284 -2213.3284 -3384.2204 3384.2204 - 2530 4.3744884e-06 -2213.3305 -2213.3305 -3384.0635 3384.0635 - 2540 4.5617253e-08 -2213.3353 -2213.3353 -3383.6707 3383.6707 - 2550 1.3216688e-07 -2213.3354 -2213.3354 -3383.592 3383.592 - 2560 1.1040999e-06 -2213.3362 -2213.3362 -3383.5015 3383.5015 - 2570 4.5171567e-10 -2213.3366 -2213.3366 -3383.4739 3383.4739 - 2580 8.763054e-08 -2213.3366 -2213.3366 -3383.4695 3383.4695 - 2590 3.7569678e-07 -2213.3368 -2213.3368 -3383.4514 3383.4514 - 2600 7.0751817e-09 -2213.3372 -2213.3372 -3383.4178 3383.4178 -Loop time of 0.476256 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.30773728 -2213.33717149 -2213.33717347 - Force two-norm initial, final = 0.333397 0.015823 - Force max component initial, final = 0.0311417 0.000970452 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.291344 (61.1738) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00254583 (0.534551) -Outpt time (%) = 0.00261474 (0.549019) -Other time (%) = 0.179751 (37.7426) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.3372 -2213.3372 -3383.4178 3383.4178 - 2610 2.1624574e-13 -2213.3372 -2213.3372 -3383.4178 3383.4178 - 2620 2.3711677e-12 -2213.3372 -2213.3372 -3383.4178 3383.4178 - 2630 1.1582225e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 - 2640 6.2365286e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 - 2650 2.4716651e-10 -2213.3372 -2213.3372 -3383.4178 3383.4178 - 2660 1.2133321e-09 -2213.3372 -2213.3372 -3383.4177 3383.4177 - 2670 4.9880063e-09 -2213.3372 -2213.3372 -3383.4175 3383.4175 - 2680 2.5453521e-08 -2213.3372 -2213.3372 -3383.4161 3383.4161 - 2690 7.7896352e-08 -2213.3372 -2213.3372 -3383.4119 3383.4119 - 2700 2.3520229e-07 -2213.3373 -2213.3373 -3383.3998 3383.3998 - 2705 1.9937923e-07 -2213.3374 -2213.3374 -3383.3955 3383.3955 -Loop time of 0.257289 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33717347 -2213.33737542 -2213.33738131 - Force two-norm initial, final = 0.015823 0.00300281 - Force max component initial, final = 0.000970452 0.000177552 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.44555 (173.171) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00391912 (1.52324) -Outpt time (%) = 0.00392771 (1.52657) -Other time (%) = -0.196108 (-76.2209) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2400 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 - 2410 2313.3076 -2028.1646 -2028.1646 16178.736 -16178.736 - 2420 2331.7044 -2027.4816 -2027.4816 16862.935 -16862.935 - 2430 2513.2853 -2037.5102 -2037.5102 16460.627 -16460.627 - 2440 2482.4463 -2033.7698 -2033.7698 16903.051 -16903.051 - 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 -Loop time of 0.212304 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 - 2469 2376.7782 -2213.2846 -2213.2846 12933.997 -12933.997 -Loop time of 0.076282 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.4792315 -2213.26871696 -2213.28458155 - Force two-norm initial, final = 74.7387 0.378744 - Force max component initial, final = 8.23118 0.033671 - Final line search alpha, max atom move = 0.0625 0.00210444 - Iterations, force evaluations = 19 38 - -Pair time (%) = 0.0727928 (95.4258) -Neigh time (%) = 0.00189781 (2.48789) -Comm time (%) = 0.000543118 (0.711986) -Outpt time (%) = 0 (0) -Other time (%) = 0.00104833 (1.37428) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 - 2460 2429.8356 -2027.9192 -2027.9192 18330.264 -18330.264 - 2470 2500.4117 -2031.7104 -2031.7104 18605.945 -18605.945 - 2480 2500.4038 -2031.1446 -2031.1446 17243.049 -17243.049 - 2490 2396.5523 -2023.9342 -2023.9342 16895.813 -16895.813 - 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 -Loop time of 0.212764 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 - 2523 2451.1045 -2213.2795 -2213.2795 13429.328 -13429.328 -Loop time of 0.0871019 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.28976319 -2213.25810014 -2213.27945838 - Force two-norm initial, final = 70.832 0.640205 - Force max component initial, final = 6.24407 0.0921577 - Final line search alpha, max atom move = 0.117456 0.0108245 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.0822928 (94.4787) -Neigh time (%) = 0.00285506 (3.27784) -Comm time (%) = 0.000677586 (0.777923) -Outpt time (%) = 0 (0) -Other time (%) = 0.00127649 (1.46552) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 - 2510 2431.9221 -2025.841 -2025.841 16692.655 -16692.655 - 2520 2505.7531 -2030.6449 -2030.6449 16361.495 -16361.495 - 2530 2394.3292 -2023.3135 -2023.3135 17233.594 -17233.594 - 2540 2372.1441 -2021.8904 -2021.8904 16844.677 -16844.677 - 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 -Loop time of 0.216945 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 - 2571 2396.9514 -2213.2565 -2213.2565 13086.359 -13086.359 -Loop time of 0.0749371 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.5253025 -2213.23910022 -2213.2565065 - Force two-norm initial, final = 72.9083 0.740445 - Force max component initial, final = 7.24121 0.0685478 - Final line search alpha, max atom move = 0.125 0.00856847 - Iterations, force evaluations = 21 37 - -Pair time (%) = 0.0713992 (95.2788) -Neigh time (%) = 0.00191402 (2.55417) -Comm time (%) = 0.000525713 (0.701539) -Outpt time (%) = 0 (0) -Other time (%) = 0.00109816 (1.46544) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2560 9.600528e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2570 1.0526614e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 2580 5.1404996e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 2590 2.7644375e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2600 1.0896747e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 2610 5.2259126e-07 -2213.3081 -2213.3081 -3386.2198 3386.2198 - 2620 1.9722125e-06 -2213.3089 -2213.3089 -3386.1114 3386.1114 - 2630 9.3118541e-06 -2213.3124 -2213.3124 -3385.5892 3385.5892 - 2640 1.8193135e-05 -2213.3202 -2213.3202 -3385.1484 3385.1484 - 2650 2.2007883e-05 -2213.3313 -2213.3313 -3383.6117 3383.6117 - 2660 7.7275203e-07 -2213.3365 -2213.3365 -3383.1363 3383.1363 - 2670 3.4976944e-07 -2213.3372 -2213.3372 -3383.5809 3383.5809 - 2680 3.2424979e-08 -2213.3372 -2213.3372 -3383.4578 3383.4578 - 2690 1.8154701e-07 -2213.3373 -2213.3373 -3383.465 3383.465 - 2700 5.1198658e-10 -2213.3374 -2213.3374 -3383.4202 3383.4202 - 2710 5.2213755e-10 -2213.3374 -2213.3374 -3383.3874 3383.3874 - 2720 4.9877574e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973 - 2730 1.1610547e-08 -2213.3374 -2213.3374 -3383.3986 3383.3986 -Loop time of 0.441443 on 1 procs for 180 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30773728 -2213.33738396 -2213.33738459 - Force two-norm initial, final = 0.333397 0.00304618 - Force max component initial, final = 0.0311417 0.000256333 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 180 180 - -Pair time (%) = 0.263845 (59.7688) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00236654 (0.536093) -Outpt time (%) = 0.00228119 (0.516757) -Other time (%) = 0.17295 (39.1784) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2730 0 -2213.3374 -2213.3374 -3383.3986 3383.3986 - 2731 6.4988439e-17 -2213.3374 -2213.3374 -3383.3986 3383.3986 -Loop time of 0.00451398 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738459 -2213.33738459 -2213.33738459 - Force two-norm initial, final = 0.00304618 0.00304618 - Force max component initial, final = 0.000256333 0.000256333 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.266902 (5912.79) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00239348 (53.0238) -Outpt time (%) = 0.00228119 (50.5361) -Other time (%) = -0.267063 (-5916.35) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2550 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 - 2560 2399.562 -2023.8977 -2023.8977 16922.513 -16922.513 - 2570 2505.834 -2030.9726 -2030.9726 17307.371 -17307.371 - 2580 2509.071 -2031.3488 -2031.3488 18716.523 -18716.523 - 2590 2443.2089 -2027.3221 -2027.3221 18486.498 -18486.498 - 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 -Loop time of 0.212604 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 - 2622 2395.1401 -2213.2931 -2213.2931 13063.729 -13063.729 -Loop time of 0.098804 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.48636155 -2213.27815625 -2213.29314284 - Force two-norm initial, final = 74.9637 0.374429 - Force max component initial, final = 8.26083 0.037228 - Final line search alpha, max atom move = 0.03125 0.00116337 - Iterations, force evaluations = 22 53 - -Pair time (%) = 0.0948718 (96.0202) -Neigh time (%) = 0.00190377 (1.92682) -Comm time (%) = 0.000723362 (0.732118) -Outpt time (%) = 0 (0) -Other time (%) = 0.0013051 (1.3209) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 - 2610 2508.153 -2032.3201 -2032.3201 17173.143 -17173.143 - 2620 2548.4957 -2035.5167 -2035.5167 16815.715 -16815.715 - 2630 2373.4232 -2024.6431 -2024.6431 17307.063 -17307.063 - 2640 2360.5216 -2024.4463 -2024.4463 16717.554 -16717.554 - 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 -Loop time of 0.213233 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 - 2671 2443.9831 -2213.2321 -2213.2321 13390.413 -13390.413 -Loop time of 0.0802879 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.59816426 -2213.21086997 -2213.23211955 - Force two-norm initial, final = 69.5484 0.542258 - Force max component initial, final = 7.12155 0.113353 - Final line search alpha, max atom move = 0.0470921 0.00533804 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.0767159 (95.551) -Neigh time (%) = 0.00190091 (2.36762) -Comm time (%) = 0.000556231 (0.692795) -Outpt time (%) = 0 (0) -Other time (%) = 0.00111485 (1.38856) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.33276 Mbytes -Step Temp PotEng pe Press press - 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 - 2660 2389.3387 -2027.6825 -2027.6825 14839.831 -14839.831 - 2670 2299.414 -2022.4097 -2022.4097 15161.323 -15161.323 - 2680 2388.6043 -2028.8634 -2028.8634 16324.683 -16324.683 - 2690 2476.1532 -2035.2556 -2035.2556 16965.787 -16965.787 - 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 -Loop time of 0.213884 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.01941 Mbytes -Step Temp PotEng pe Press press - 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 - 2724 2313.9374 -2210.7875 -2210.7875 12971.052 -12971.052 -Loop time of 0.0928211 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.20409952 -2210.76617745 -2210.78746296 - Force two-norm initial, final = 73.1864 0.712523 - Force max component initial, final = 7.31833 0.0715418 - Final line search alpha, max atom move = 0.0365146 0.00261232 - Iterations, force evaluations = 24 46 - -Pair time (%) = 0.0889616 (95.842) -Neigh time (%) = 0.00190401 (2.05127) -Comm time (%) = 0.000655651 (0.70636) -Outpt time (%) = 0 (0) -Other time (%) = 0.00129986 (1.40039) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14236 ave 14236 max 14236 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14236 -Ave neighs/atom = 27.8591 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2710 9.6005648e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2720 1.0527184e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 2730 5.1425357e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 2740 2.7694844e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2750 1.0998325e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 2760 5.4221117e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 - 2770 2.3416191e-06 -2213.3089 -2213.3089 -3386.1041 3386.1041 - 2780 1.1002165e-05 -2213.3129 -2213.3129 -3385.5221 3385.5221 - 2790 6.1192604e-08 -2213.3183 -2213.3183 -3385.1827 3385.1827 - 2800 2.1119022e-06 -2213.3194 -2213.3194 -3385.181 3385.181 - 2810 1.0029992e-05 -2213.3239 -2213.3239 -3384.7773 3384.7773 - 2820 3.6031171e-07 -2213.3284 -2213.3284 -3384.2218 3384.2218 - 2830 4.4577641e-06 -2213.3305 -2213.3305 -3384.0627 3384.0627 - 2840 4.4799251e-08 -2213.3353 -2213.3353 -3383.6666 3383.6666 - 2850 1.3090447e-07 -2213.3355 -2213.3355 -3383.5893 3383.5893 - 2860 8.7905626e-09 -2213.3359 -2213.3359 -3383.5453 3383.5453 - 2870 3.7503656e-07 -2213.3362 -2213.3362 -3383.5149 3383.5149 - 2880 2.0141796e-08 -2213.3368 -2213.3368 -3383.4518 3383.4518 - 2890 4.9354451e-08 -2213.3369 -2213.3369 -3383.4475 3383.4475 - 2900 2.1700244e-08 -2213.3369 -2213.3369 -3383.4456 3383.4456 -Loop time of 0.49979 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.30773728 -2213.33687236 -2213.33687551 - Force two-norm initial, final = 0.333397 0.024413 - Force max component initial, final = 0.0311417 0.00153235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.291504 (58.3252) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00262952 (0.526125) -Outpt time (%) = 0.00273967 (0.548164) -Other time (%) = 0.202917 (40.6005) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.3369 -2213.3369 -3383.4456 3383.4456 - 2910 5.1477204e-13 -2213.3369 -2213.3369 -3383.4456 3383.4456 - 2920 5.6443948e-12 -2213.3369 -2213.3369 -3383.4456 3383.4456 - 2930 2.7565362e-11 -2213.3369 -2213.3369 -3383.4456 3383.4456 - 2940 1.4830853e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 - 2950 5.8531782e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 - 2960 2.82904e-09 -2213.3369 -2213.3369 -3383.4454 3383.4454 - 2970 1.0772947e-08 -2213.3369 -2213.3369 -3383.445 3383.445 - 2980 5.0350438e-08 -2213.3369 -2213.3369 -3383.4427 3383.4427 - 2990 1.7685491e-07 -2213.337 -2213.337 -3383.4352 3383.4352 - 3000 6.2717171e-07 -2213.3373 -2213.3373 -3383.4082 3383.4082 - 3003 7.5555166e-07 -2213.3373 -2213.3373 -3383.3987 3383.3987 -Loop time of 0.264975 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33687551 -2213.3373212 -2213.33734714 - Force two-norm initial, final = 0.024413 0.00696949 - Force max component initial, final = 0.00153235 0.000418265 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.442812 (167.115) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00401831 (1.51648) -Outpt time (%) = 0.00411749 (1.55392) -Other time (%) = -0.185973 (-70.1852) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2700 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 - 2710 2343.6551 -2024.6647 -2024.6647 16564.571 -16564.571 - 2720 2348.665 -2025.6239 -2025.6239 16980.892 -16980.892 - 2730 2513.4927 -2037.1624 -2037.1624 16381.432 -16381.432 - 2740 2463.6349 -2034.6962 -2034.6962 16671.827 -16671.827 - 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 -Loop time of 0.212409 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.51532 Mbytes -Step Temp PotEng pe Press press - 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 - 2772 2347.0842 -2213.2824 -2213.2824 12732.23 -12732.23 -Loop time of 0.0970671 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.91907286 -2213.27375914 -2213.28237237 - Force two-norm initial, final = 74.278 0.412714 - Force max component initial, final = 8.14127 0.035698 - Final line search alpha, max atom move = 0.0625 0.00223112 - Iterations, force evaluations = 22 52 - -Pair time (%) = 0.0931211 (95.9347) -Neigh time (%) = 0.00189304 (1.95024) -Comm time (%) = 0.000728607 (0.750622) -Outpt time (%) = 0 (0) -Other time (%) = 0.00132442 (1.36443) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 - 2760 2390.2468 -2031.6856 -2031.6856 17849.245 -17849.245 - 2770 2449.224 -2036.5301 -2036.5301 18083.461 -18083.461 - 2780 2435.6291 -2036.7445 -2036.7445 16753.677 -16753.677 - 2790 2332.3409 -2031.0581 -2031.0581 16263.404 -16263.404 - 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 -Loop time of 0.210941 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.51532 Mbytes -Step Temp PotEng pe Press press - 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 - 2820 2374.5055 -2213.2385 -2213.2385 12912.167 -12912.167 -Loop time of 0.0746999 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.98324884 -2213.21694985 -2213.23847022 - Force two-norm initial, final = 69.705 0.712831 - Force max component initial, final = 6.1533 0.0834477 - Final line search alpha, max atom move = 0.11952 0.00997371 - Iterations, force evaluations = 20 37 - -Pair time (%) = 0.070173 (93.9399) -Neigh time (%) = 0.00285029 (3.81566) -Comm time (%) = 0.000592232 (0.792815) -Outpt time (%) = 0 (0) -Other time (%) = 0.00108433 (1.45158) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 6.82867 Mbytes -Step Temp PotEng pe Press press - 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 - 2810 2345.2034 -2034.1541 -2034.1541 16006.109 -16006.109 - 2820 2406.0262 -2039.3031 -2039.3031 15638.84 -15638.84 - 2830 2295.9914 -2033.1509 -2033.1509 16338.215 -16338.215 - 2840 2267.8612 -2032.2819 -2032.2819 15745.553 -15745.553 - 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 -Loop time of 0.21548 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.51532 Mbytes -Step Temp PotEng pe Press press - 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 - 2871 2284.2687 -2213.2626 -2213.2626 12298.833 -12298.833 -Loop time of 0.0825179 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.19932988 -2213.24585024 -2213.26262303 - Force two-norm initial, final = 71.3078 0.520132 - Force max component initial, final = 6.9861 0.0761579 - Final line search alpha, max atom move = 0.051012 0.00388497 - Iterations, force evaluations = 21 42 - -Pair time (%) = 0.0788779 (95.5889) -Neigh time (%) = 0.00191283 (2.31808) -Comm time (%) = 0.000587225 (0.711634) -Outpt time (%) = 0 (0) -Other time (%) = 0.00113988 (1.38137) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 7.32458 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2860 9.6005241e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 2870 1.0526555e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 2880 5.1402866e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 2890 2.7639093e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2900 1.0886106e-07 -2213.3078 -2213.3078 -3386.2499 3386.2499 - 2910 5.2052169e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 - 2920 1.9314694e-06 -2213.3089 -2213.3089 -3386.1123 3386.1123 - 2930 8.5232104e-06 -2213.3123 -2213.3123 -3385.6038 3385.6038 - 2940 1.970672e-05 -2213.3202 -2213.3202 -3385.1613 3385.1613 - 2950 2.4016783e-05 -2213.3316 -2213.3316 -3383.6191 3383.6191 - 2960 7.8939411e-07 -2213.3368 -2213.3368 -3383.3306 3383.3306 - 2970 1.3352676e-07 -2213.3371 -2213.3371 -3383.5378 3383.5378 - 2980 4.022403e-07 -2213.3373 -2213.3373 -3383.4222 3383.4222 - 2990 1.6431813e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765 - 3000 1.5182732e-08 -2213.3373 -2213.3373 -3383.4018 3383.4018 - 3010 5.9110031e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957 - 3018 3.0428341e-09 -2213.3374 -2213.3374 -3383.3969 3383.3969 -Loop time of 0.435936 on 1 procs for 168 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30773728 -2213.33738367 -2213.33738403 - Force two-norm initial, final = 0.333397 0.00413808 - Force max component initial, final = 0.0311417 0.000340584 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 168 168 - -Pair time (%) = 0.246328 (56.5056) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00220251 (0.505237) -Outpt time (%) = 0.00219893 (0.504417) -Other time (%) = 0.185206 (42.4848) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 7.32458 Mbytes -Step Temp PotEng pe Press press - 3018 0 -2213.3374 -2213.3374 -3383.3969 3383.3969 - 3019 1.1992881e-16 -2213.3374 -2213.3374 -3383.3969 3383.3969 -Loop time of 0.00472093 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738403 -2213.33738403 -2213.33738403 - Force two-norm initial, final = 0.00413808 0.00413808 - Force max component initial, final = 0.000340584 0.000340584 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.249396 (5282.78) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00222945 (47.2249) -Outpt time (%) = 0.00219893 (46.5785) -Other time (%) = -0.249104 (-5276.59) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 7.32458 Mbytes -Step Temp PotEng pe Press press - 2850 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 - 2860 2308.2224 -2031.3722 -2031.3722 16047.213 -16047.213 - 2870 2399.5034 -2038.1001 -2038.1001 16301.299 -16301.299 - 2880 2401.8571 -2038.9646 -2038.9646 17443.728 -17443.728 - 2890 2330.9253 -2035.0154 -2035.0154 17155.205 -17155.205 - 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 -Loop time of 0.210302 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 8.01123 Mbytes -Step Temp PotEng pe Press press - 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 - 2921 2285.0298 -2213.2874 -2213.2874 12304.173 -12304.173 -Loop time of 0.090261 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.61528193 -2213.27123209 -2213.28737548 - Force two-norm initial, final = 73.3567 0.388733 - Force max component initial, final = 8.01811 0.0459897 - Final line search alpha, max atom move = 0.0625 0.00287436 - Iterations, force evaluations = 21 48 - -Pair time (%) = 0.086436 (95.7623) -Neigh time (%) = 0.00190592 (2.11156) -Comm time (%) = 0.000671864 (0.744357) -Outpt time (%) = 0 (0) -Other time (%) = 0.00124717 (1.38174) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 7.32458 Mbytes -Step Temp PotEng pe Press press - 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 - 2910 2395.583 -2040.472 -2040.472 16037.111 -16037.111 - 2920 2435.2921 -2043.7029 -2043.7029 15748.747 -15748.747 - 2930 2268.8755 -2033.374 -2033.374 16290.236 -16290.236 - 2940 2263.4191 -2033.5766 -2033.5766 15792.943 -15792.943 - 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 -Loop time of 0.211493 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 8.01123 Mbytes -Step Temp PotEng pe Press press - 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 - 2971 2348.38 -2213.3177 -2213.3177 12742.437 -12742.437 -Loop time of 0.0799649 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2039.67576346 -2213.30405916 -2213.31765141 - Force two-norm initial, final = 68.237 0.34193 - Force max component initial, final = 6.96146 0.0383874 - Final line search alpha, max atom move = 0.0625 0.00239921 - Iterations, force evaluations = 21 40 - -Pair time (%) = 0.0763807 (95.5178) -Neigh time (%) = 0.00190115 (2.37748) -Comm time (%) = 0.000566721 (0.708712) -Outpt time (%) = 0 (0) -Other time (%) = 0.00111628 (1.39596) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 7.32458 Mbytes -Step Temp PotEng pe Press press - 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 - 2960 2299.1367 -2036.9189 -2036.9189 14295.043 -14295.043 - 2970 2219.9216 -2032.1403 -2032.1403 14599.715 -14599.715 - 2980 2314.6697 -2038.7476 -2038.7476 15656.206 -15656.206 - 2990 2379.1785 -2043.3695 -2043.3695 16456.989 -16456.989 - 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 -Loop time of 0.212259 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 8.01123 Mbytes -Step Temp PotEng pe Press press - 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 - 3024 2227.3368 -2210.7635 -2210.7635 12307.157 -12307.157 -Loop time of 0.110884 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2033.73019478 -2210.74931671 -2210.76347198 - Force two-norm initial, final = 71.9335 1.03445 - Force max component initial, final = 7.31847 0.102996 - Final line search alpha, max atom move = 0.0467856 0.00481873 - Iterations, force evaluations = 24 59 - -Pair time (%) = 0.106749 (96.2708) -Neigh time (%) = 0.00190806 (1.72077) -Comm time (%) = 0.000796556 (0.718368) -Outpt time (%) = 0 (0) -Other time (%) = 0.00143051 (1.2901) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 7.8205 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 3010 9.6005608e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 3020 1.0527121e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 3030 5.1423111e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 3040 2.7689269e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 3050 1.0987034e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 3060 5.3997032e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 - 3070 2.2951771e-06 -2213.3089 -2213.3089 -3386.1049 3386.1049 - 3080 1.0986519e-05 -2213.3128 -2213.3128 -3385.5282 3385.5282 - 3090 6.1282435e-08 -2213.3183 -2213.3183 -3385.1822 3385.1822 - 3100 2.0927775e-06 -2213.3194 -2213.3194 -3385.1815 3385.1815 - 3110 1.0226156e-05 -2213.324 -2213.324 -3384.7741 3384.7741 - 3120 3.5803277e-07 -2213.3284 -2213.3284 -3384.2177 3384.2177 - 3130 4.2017082e-06 -2213.3305 -2213.3305 -3384.0662 3384.0662 - 3140 4.2868621e-08 -2213.3353 -2213.3353 -3383.6572 3383.6572 - 3150 1.3052273e-07 -2213.3355 -2213.3355 -3383.5849 3383.5849 - 3160 8.579314e-09 -2213.336 -2213.336 -3383.5422 3383.5422 - 3170 3.6447755e-07 -2213.3362 -2213.3362 -3383.5118 3383.5118 - 3180 1.9654922e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 - 3190 4.7369727e-08 -2213.3369 -2213.3369 -3383.4463 3383.4463 - 3200 2.4346791e-09 -2213.337 -2213.337 -3383.4338 3383.4338 -Loop time of 0.531253 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.30773728 -2213.33699892 -2213.3369997 - Force two-norm initial, final = 0.333397 0.0212534 - Force max component initial, final = 0.0311417 0.0013171 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.291504 (54.8711) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00265288 (0.499364) -Outpt time (%) = 0.00271988 (0.511974) -Other time (%) = 0.234376 (44.1175) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 7.8205 Mbytes -Step Temp PotEng pe Press press - 3200 0 -2213.337 -2213.337 -3383.4338 3383.4338 - 3210 3.9014833e-13 -2213.337 -2213.337 -3383.4338 3383.4338 - 3220 4.2780853e-12 -2213.337 -2213.337 -3383.4338 3383.4338 - 3230 2.0898398e-11 -2213.337 -2213.337 -3383.4338 3383.4338 - 3240 1.1256563e-10 -2213.337 -2213.337 -3383.4338 3383.4338 - 3250 4.4689524e-10 -2213.337 -2213.337 -3383.4338 3383.4338 - 3260 2.2091643e-09 -2213.337 -2213.337 -3383.4337 3383.4337 - 3270 9.5148761e-09 -2213.337 -2213.337 -3383.4333 3383.4333 - 3280 5.4015963e-08 -2213.337 -2213.337 -3383.431 3383.431 - 3290 1.3899385e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 - 3300 3.8947318e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 - 3310 1.2004428e-10 -2213.3373 -2213.3373 -3383.399 3383.399 - 3315 1.5451676e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 -Loop time of 0.313822 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3369997 -2213.33734538 -2213.33734564 - Force two-norm initial, final = 0.0212534 0.00709388 - Force max component initial, final = 0.0013171 0.000425677 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.460356 (146.693) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00417686 (1.33096) -Outpt time (%) = 0.00424504 (1.35269) -Other time (%) = -0.154956 (-49.3769) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 7.8205 Mbytes -Step Temp PotEng pe Press press - 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 - 2260 2319.0508 -2035.9902 -2035.9902 15656.009 -15656.009 - 2270 2325.6827 -2036.7557 -2036.7557 17063.886 -17063.886 - 2280 2368.879 -2039.9236 -2039.9236 16905.83 -16905.83 - 2290 2403.9336 -2042.5765 -2042.5765 17570.785 -17570.785 - 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 -Loop time of 0.212557 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 - 2323 2378.7995 -2213.2945 -2213.2945 12958.709 -12958.709 -Loop time of 0.091804 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2041.31789902 -2213.28422472 -2213.29448217 - Force two-norm initial, final = 68.862 0.487868 - Force max component initial, final = 6.57875 0.0890506 - Final line search alpha, max atom move = 0.0465056 0.00414135 - Iterations, force evaluations = 23 48 - -Pair time (%) = 0.0881147 (95.9813) -Neigh time (%) = 0.001899 (2.06854) -Comm time (%) = 0.000673056 (0.733144) -Outpt time (%) = 0 (0) -Other time (%) = 0.00111723 (1.21697) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 - 2310 2275.3046 -2034.8752 -2034.8752 17656.553 -17656.553 - 2320 2289.8598 -2036.1139 -2036.1139 16450.356 -16450.356 - 2330 2406.5261 -2043.9869 -2043.9869 14342.721 -14342.721 - 2340 2391.997 -2043.2228 -2043.2228 13238.398 -13238.398 - 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 -Loop time of 0.212302 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 - 2373 2194.0899 -2213.3023 -2213.3023 11676.69 -11676.69 -Loop time of 0.0877349 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.31025938 -2213.28916147 -2213.30228132 - Force two-norm initial, final = 70.838 0.447832 - Force max component initial, final = 5.94692 0.0972912 - Final line search alpha, max atom move = 0.0833 0.00810436 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.0831265 (94.7474) -Neigh time (%) = 0.00282907 (3.22457) -Comm time (%) = 0.000692368 (0.789158) -Outpt time (%) = 0 (0) -Other time (%) = 0.00108695 (1.2389) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 - 2360 2178.8044 -2029.2369 -2029.2369 14480.577 -14480.577 - 2370 2245.0871 -2033.2579 -2033.2579 15216.248 -15216.248 - 2380 2320.3954 -2037.6522 -2037.6522 14192.655 -14192.655 - 2390 2354.8245 -2039.1962 -2039.1962 13908.948 -13908.948 - 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 -Loop time of 0.213122 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 - 2420 2299.0964 -2213.2722 -2213.2722 12402.098 -12402.098 -Loop time of 0.067517 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.69182846 -2213.25123783 -2213.27219136 - Force two-norm initial, final = 69.8287 0.506331 - Force max component initial, final = 6.73373 0.104101 - Final line search alpha, max atom move = 0.0869152 0.00904798 - Iterations, force evaluations = 20 32 - -Pair time (%) = 0.0642791 (95.2042) -Neigh time (%) = 0.00190592 (2.82287) -Comm time (%) = 0.000473499 (0.701303) -Outpt time (%) = 0 (0) -Other time (%) = 0.000858545 (1.2716) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14252 ave 14252 max 14252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14252 -Ave neighs/atom = 27.8904 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.34912 Mbytes -Step Temp PotEng pe Press press - 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 - 2410 2312.5358 -2034.6304 -2034.6304 13641.296 -13641.296 - 2420 2340.9576 -2035.4216 -2035.4216 13534.831 -13534.831 - 2430 2218.5743 -2026.1535 -2026.1535 15210.944 -15210.944 - 2440 2350.6064 -2033.5363 -2033.5363 14502.887 -14502.887 - 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 -Loop time of 0.213373 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.03577 Mbytes -Step Temp PotEng pe Press press - 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 - 2474 2393.4283 -2213.3047 -2213.3047 13049.804 -13049.804 -Loop time of 0.0971341 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.89224439 -2213.29522014 -2213.30468666 - Force two-norm initial, final = 68.3686 0.299711 - Force max component initial, final = 6.63573 0.0331461 - Final line search alpha, max atom move = 0.0625 0.00207163 - Iterations, force evaluations = 24 51 - -Pair time (%) = 0.092376 (95.1015) -Neigh time (%) = 0.00286007 (2.94445) -Comm time (%) = 0.000745296 (0.767286) -Outpt time (%) = 0 (0) -Other time (%) = 0.00115275 (1.18677) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 - 2460 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 - 2470 1.5334505e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 - 2480 7.4876737e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 - 2490 4.0249417e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 - 2500 1.5834968e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 - 2510 7.5314625e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 - 2520 2.741048e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 - 2530 1.1409206e-05 -2213.3018 -2213.3018 -3386.0237 3386.0237 - 2540 2.5881397e-05 -2213.3123 -2213.3123 -3384.1134 3384.1134 - 2550 3.9766211e-05 -2213.3321 -2213.3321 -3384.071 3384.071 - 2560 1.6186199e-06 -2213.3347 -2213.3347 -3385.4588 3385.4588 - 2570 4.1187521e-07 -2213.3355 -2213.3355 -3384.2904 3384.2904 - 2580 1.9965242e-06 -2213.3365 -2213.3365 -3383.785 3383.785 - 2590 7.2334629e-09 -2213.3373 -2213.3373 -3383.0517 3383.0517 - 2600 8.096144e-09 -2213.3373 -2213.3373 -3383.28 3383.28 - 2610 5.2306831e-08 -2213.3374 -2213.3374 -3383.3649 3383.3649 - 2620 9.0423165e-10 -2213.3374 -2213.3374 -3383.3776 3383.3776 -Loop time of 0.472728 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29571451 -2213.33738303 -2213.33738317 - Force two-norm initial, final = 0.402399 0.00334354 - Force max component initial, final = 0.0392624 0.000328891 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.250339 (52.9561) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00231934 (0.490628) -Outpt time (%) = 0.00221896 (0.469395) -Other time (%) = 0.217851 (46.0838) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2620 0 -2213.3374 -2213.3374 -3383.3776 3383.3776 - 2621 7.8295939e-17 -2213.3374 -2213.3374 -3383.3776 3383.3776 -Loop time of 0.00505996 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738317 -2213.33738317 -2213.33738317 - Force two-norm initial, final = 0.00334354 0.00334354 - Force max component initial, final = 0.000328891 0.000328891 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.253412 (5008.18) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00234509 (46.3459) -Outpt time (%) = 0.00221896 (43.8534) -Other time (%) = -0.252916 (-4998.37) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2450 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 - 2460 2383.936 -2038.8713 -2038.8713 14155.622 -14155.622 - 2470 2362.217 -2036.039 -2036.039 14710.785 -14710.785 - 2480 2297.1811 -2030.4164 -2030.4164 15883.965 -15883.965 - 2490 2240.1837 -2025.3339 -2025.3339 15214.101 -15214.101 - 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 -Loop time of 0.213373 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 - 2522 2257.033 -2213.3096 -2213.3096 12113.172 -12113.172 -Loop time of 0.077204 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.05896934 -2213.29262446 -2213.3096378 - Force two-norm initial, final = 71.8207 0.346931 - Force max component initial, final = 6.04087 0.0350838 - Final line search alpha, max atom move = 0.0604488 0.00212077 - Iterations, force evaluations = 22 38 - -Pair time (%) = 0.0725636 (93.9895) -Neigh time (%) = 0.00287724 (3.7268) -Comm time (%) = 0.000602722 (0.780688) -Outpt time (%) = 0 (0) -Other time (%) = 0.00116038 (1.50301) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 - 2510 2461.6666 -2037.0999 -2037.0999 13795.395 -13795.395 - 2520 2480.6252 -2036.9962 -2036.9962 14798.622 -14798.622 - 2530 2360.52 -2027.9826 -2027.9826 16956.588 -16956.588 - 2540 2343.9039 -2025.8956 -2025.8956 18209.282 -18209.282 - 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 -Loop time of 0.213669 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 - 2573 2457.6899 -2213.3154 -2213.3154 13501.778 -13501.778 -Loop time of 0.091969 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.43312998 -2213.29338249 -2213.315402 - Force two-norm initial, final = 70.1299 0.65939 - Force max component initial, final = 6.75773 0.0560903 - Final line search alpha, max atom move = 0.125 0.00701129 - Iterations, force evaluations = 23 48 - -Pair time (%) = 0.0881166 (95.8112) -Neigh time (%) = 0.00190902 (2.07572) -Comm time (%) = 0.000665665 (0.723792) -Outpt time (%) = 0 (0) -Other time (%) = 0.00127769 (1.38926) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 - 2560 2493.0767 -2033.8981 -2033.8981 18394.123 -18394.123 - 2570 2468.5312 -2031.5936 -2031.5936 17798.883 -17798.883 - 2580 2424.1114 -2028.1133 -2028.1133 18209.235 -18209.235 - 2590 2426.7516 -2027.8188 -2027.8188 16663.946 -16663.946 - 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 -Loop time of 0.2154 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 - 2621 2382.1481 -2213.2596 -2213.2596 12988.89 -12988.89 -Loop time of 0.0773571 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.44102699 -2213.24013596 -2213.25957808 - Force two-norm initial, final = 73.0229 1.02594 - Force max component initial, final = 7.04465 0.0948448 - Final line search alpha, max atom move = 0.123569 0.0117199 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.0737865 (95.3843) -Neigh time (%) = 0.00192189 (2.48444) -Comm time (%) = 0.000553846 (0.715961) -Outpt time (%) = 0 (0) -Other time (%) = 0.00109482 (1.41528) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 - 2610 2370.7457 -2023.2614 -2023.2614 16798.7 -16798.7 - 2620 2394.3652 -2024.3563 -2024.3563 17052.917 -17052.917 - 2630 2489.8646 -2030.2034 -2030.2034 16508.59 -16508.59 - 2640 2436.033 -2026.2676 -2026.2676 16494.473 -16494.473 - 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 -Loop time of 0.216809 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 - 2672 2465.3981 -2212.7655 -2212.7655 13750.594 -13750.594 -Loop time of 0.0957589 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.91738772 -2212.7518951 -2212.76546591 - Force two-norm initial, final = 71.0059 0.700882 - Force max component initial, final = 6.54878 0.103194 - Final line search alpha, max atom move = 0.125 0.0128992 - Iterations, force evaluations = 22 51 - -Pair time (%) = 0.0918696 (95.9384) -Neigh time (%) = 0.00191784 (2.00278) -Comm time (%) = 0.000695467 (0.726269) -Outpt time (%) = 0 (0) -Other time (%) = 0.00127602 (1.33253) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14266 ave 14266 max 14266 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14266 -Ave neighs/atom = 27.9178 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.84503 Mbytes -Step Temp PotEng pe Press press - 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 - 2660 2426.9355 -2025.1391 -2025.1391 16947.884 -16947.884 - 2670 2489.1221 -2029.0694 -2029.0694 17449.285 -17449.285 - 2680 2512.5351 -2030.5323 -2030.5323 18965.434 -18965.434 - 2690 2463.3935 -2027.371 -2027.371 18791.597 -18791.597 - 2700 2397.973 -2023.1965 -2023.1965 19027.319 -19027.319 -Loop time of 0.213053 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.53168 Mbytes -Step Temp PotEng pe Press press - 2700 2397.973 -2023.1965 -2023.1965 19027.319 -19027.319 - 2719 2397.973 -2213.2289 -2213.2289 13066.948 -13066.948 -Loop time of 0.0699561 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.19653006 -2213.20835114 -2213.22889351 - Force two-norm initial, final = 75.1987 0.530036 - Force max component initial, final = 8.51211 0.0541312 - Final line search alpha, max atom move = 0.0625 0.0033832 - Iterations, force evaluations = 19 33 - -Pair time (%) = 0.0655763 (93.7393) -Neigh time (%) = 0.00282001 (4.03112) -Comm time (%) = 0.000540257 (0.77228) -Outpt time (%) = 0 (0) -Other time (%) = 0.00101948 (1.45731) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 - 2710 1.398567e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 - 2720 1.533447e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 - 2730 7.4875508e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 - 2740 4.0246369e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 - 2750 1.5828818e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 - 2760 7.5194113e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 - 2770 2.7164561e-06 -2213.2973 -2213.2973 -3385.3945 3385.3945 - 2780 1.0700902e-05 -2213.3017 -2213.3017 -3386.0261 3386.0261 - 2790 2.5146355e-05 -2213.3119 -2213.3119 -3384.1796 3384.1796 - 2800 4.3452267e-05 -2213.3323 -2213.3323 -3383.9316 3383.9316 - 2810 1.3473112e-06 -2213.3352 -2213.3352 -3384.9125 3384.9125 - 2820 3.7884298e-07 -2213.3356 -2213.3356 -3384.1341 3384.1341 - 2830 1.4739216e-06 -2213.3364 -2213.3364 -3383.9877 3383.9877 - 2840 5.0480035e-08 -2213.3372 -2213.3372 -3383.8083 3383.8083 - 2850 1.1384614e-08 -2213.3373 -2213.3373 -3383.2983 3383.2983 - 2860 8.1833858e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944 - 2870 1.0312827e-07 -2213.3374 -2213.3374 -3383.2084 3383.2084 - 2874 2.6502485e-09 -2213.3374 -2213.3374 -3383.3515 3383.3515 -Loop time of 0.495232 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29571451 -2213.33738081 -2213.33738121 - Force two-norm initial, final = 0.402399 0.00367139 - Force max component initial, final = 0.0392624 0.000342469 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.255982 (51.6892) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00233364 (0.471222) -Outpt time (%) = 0.0024209 (0.488842) -Other time (%) = 0.234496 (47.3507) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2874 0 -2213.3374 -2213.3374 -3383.3515 3383.3515 - 2875 9.440308e-17 -2213.3374 -2213.3374 -3383.3515 3383.3515 -Loop time of 0.00517797 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738121 -2213.33738121 -2213.33738121 - Force two-norm initial, final = 0.00367139 0.00367139 - Force max component initial, final = 0.000342469 0.000342469 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.259032 (5002.56) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0023725 (45.8191) -Outpt time (%) = 0.0024209 (46.7538) -Other time (%) = -0.258647 (-4995.14) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2700 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 - 2710 2437.2493 -2026.2525 -2026.2525 16505.187 -16505.187 - 2720 2491.4494 -2030.1356 -2030.1356 16529.361 -16529.361 - 2730 2396.0306 -2024.2446 -2024.2446 17076.319 -17076.319 - 2740 2372.3659 -2023.1318 -2023.1318 16819.662 -16819.662 - 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 -Loop time of 0.216929 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 - 2773 2383.2495 -2213.2838 -2213.2838 12977.326 -12977.326 -Loop time of 0.0936749 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.2958013 -2213.26847822 -2213.28375972 - Force two-norm initial, final = 73.0431 0.766912 - Force max component initial, final = 7.0471 0.106827 - Final line search alpha, max atom move = 0.125 0.0133534 - Iterations, force evaluations = 23 49 - -Pair time (%) = 0.0897734 (95.8351) -Neigh time (%) = 0.00191832 (2.04784) -Comm time (%) = 0.000697136 (0.744208) -Outpt time (%) = 0 (0) -Other time (%) = 0.00128603 (1.37286) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 - 2760 2427.0521 -2027.674 -2027.674 16662.714 -16662.714 - 2770 2423.6251 -2028.0077 -2028.0077 18196.927 -18196.927 - 2780 2466.7116 -2031.5334 -2031.5334 17771.548 -17771.548 - 2790 2489.738 -2033.9192 -2033.9192 18351.703 -18351.703 - 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 -Loop time of 0.215168 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 - 2824 2453.0846 -2213.2847 -2213.2847 13454.766 -13454.766 -Loop time of 0.104176 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.59781924 -2213.27199299 -2213.28472232 - Force two-norm initial, final = 70.0792 0.534165 - Force max component initial, final = 6.75299 0.0470826 - Final line search alpha, max atom move = 0.0625 0.00294266 - Iterations, force evaluations = 24 56 - -Pair time (%) = 0.100096 (96.0833) -Neigh time (%) = 0.0018878 (1.81212) -Comm time (%) = 0.000785112 (0.75364) -Outpt time (%) = 0 (0) -Other time (%) = 0.00140738 (1.35097) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 - 2810 2337.9933 -2026.2305 -2026.2305 18134.654 -18134.654 - 2820 2353.0121 -2028.4762 -2028.4762 16877.021 -16877.021 - 2830 2471.4568 -2037.6389 -2037.6389 14725.413 -14725.413 - 2840 2451.9267 -2037.9139 -2037.9139 13717.527 -13717.527 - 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 -Loop time of 0.21383 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 - 2873 2248.4655 -2213.289 -2213.289 12047.303 -12047.303 -Loop time of 0.0877039 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.04345503 -2213.28086894 -2213.28896909 - Force two-norm initial, final = 71.6733 0.514386 - Force max component initial, final = 6.03009 0.0515245 - Final line search alpha, max atom move = 0.125 0.00644056 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.0828822 (94.5022) -Neigh time (%) = 0.00285888 (3.25969) -Comm time (%) = 0.000689268 (0.785903) -Outpt time (%) = 0 (0) -Other time (%) = 0.00127363 (1.45219) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 - 2860 2233.2704 -2026.3827 -2026.3827 15162.212 -15162.212 - 2870 2292.9258 -2031.4555 -2031.4555 15873.316 -15873.316 - 2880 2360.2694 -2036.9049 -2036.9049 14741.351 -14741.351 - 2890 2386.3179 -2039.562 -2039.562 14247.725 -14247.725 - 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 -Loop time of 0.21334 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 - 2921 2304.6712 -2213.2924 -2213.2924 12446.447 -12446.447 -Loop time of 0.0775979 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2035.02657756 -2213.2771191 -2213.29235679 - Force two-norm initial, final = 69.864 0.559419 - Force max component initial, final = 6.73888 0.0558331 - Final line search alpha, max atom move = 0.125 0.00697914 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.0730433 (94.1306) -Neigh time (%) = 0.00285816 (3.6833) -Comm time (%) = 0.000583887 (0.752453) -Outpt time (%) = 0 (0) -Other time (%) = 0.00111246 (1.43362) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 3 -Dangerous builds = 0 -Memory usage per processor = 5.34094 Mbytes -Step Temp PotEng pe Press press - 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 - 2910 2291.6422 -2034.8567 -2034.8567 13542.626 -13542.626 - 2920 2308.8307 -2036.5391 -2036.5391 13162.336 -13162.336 - 2930 2178.5293 -2028.2823 -2028.2823 14668.899 -14668.899 - 2940 2296.3068 -2036.1853 -2036.1853 13937.746 -13937.746 - 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 -Loop time of 0.212562 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.02759 Mbytes -Step Temp PotEng pe Press press - 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 - 2972 2333.9507 -2213.267 -2213.267 12639.459 -12639.459 -Loop time of 0.085695 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2038.6338828 -2213.25079851 -2213.26696085 - Force two-norm initial, final = 67.626 0.410783 - Force max component initial, final = 6.58942 0.0411416 - Final line search alpha, max atom move = 0.0625 0.00257135 - Iterations, force evaluations = 22 44 - -Pair time (%) = 0.0819147 (95.5886) -Neigh time (%) = 0.00191617 (2.23603) -Comm time (%) = 0.000627279 (0.73199) -Outpt time (%) = 0 (0) -Other time (%) = 0.00123692 (1.44339) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14260 ave 14260 max 14260 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14260 -Ave neighs/atom = 27.9061 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2950 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 - 2960 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 - 2970 1.5334507e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 - 2980 7.4876808e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 - 2990 4.024959e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 - 3000 1.58353e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 - 3010 7.5319465e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 - 3020 2.7406433e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 - 3030 1.1202954e-05 -2213.3018 -2213.3018 -3386.025 3386.025 - 3040 2.4958601e-05 -2213.3121 -2213.3121 -3384.155 3384.155 - 3050 4.1084197e-05 -2213.332 -2213.332 -3384.0447 3384.0447 - 3060 1.852565e-06 -2213.3347 -2213.3347 -3385.1743 3385.1743 - 3070 4.0967286e-07 -2213.3355 -2213.3355 -3384.2666 3384.2666 - 3080 1.9103886e-06 -2213.3365 -2213.3365 -3383.7947 3383.7947 - 3090 1.0906706e-08 -2213.3373 -2213.3373 -3383.0996 3383.0996 - 3100 9.2785564e-09 -2213.3373 -2213.3373 -3383.2363 3383.2363 - 3110 4.9925033e-08 -2213.3374 -2213.3374 -3383.3814 3383.3814 - 3117 6.1950611e-10 -2213.3374 -2213.3374 -3383.3869 3383.3869 -Loop time of 0.492958 on 1 procs for 167 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29571451 -2213.33738375 -2213.33738388 - Force two-norm initial, final = 0.402399 0.00355547 - Force max component initial, final = 0.0392624 0.000471793 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 167 167 - -Pair time (%) = 0.246316 (49.9669) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00230646 (0.467882) -Outpt time (%) = 0.00236011 (0.478764) -Other time (%) = 0.241976 (49.0865) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 3117 0 -2213.3374 -2213.3374 -3383.3869 3383.3869 - 3118 8.8536309e-17 -2213.3374 -2213.3374 -3383.3869 3383.3869 -Loop time of 0.0052681 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738388 -2213.33738388 -2213.33738388 - Force two-norm initial, final = 0.00355547 0.00355547 - Force max component initial, final = 0.000471793 0.000471793 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.249387 (4733.91) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00233316 (44.2886) -Outpt time (%) = 0.00236011 (44.8) -Other time (%) = -0.248812 (-4723) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 5.83685 Mbytes -Step Temp PotEng pe Press press - 2950 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 - 2960 2376.5886 -2039.6672 -2039.6672 14165.747 -14165.747 - 2970 2345.2795 -2037.4483 -2037.4483 14560.398 -14560.398 - 2980 2273.1008 -2032.4653 -2032.4653 15624.51 -15624.51 - 2990 2208.6278 -2027.8486 -2027.8486 14867.344 -14867.344 - 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 -Loop time of 0.213175 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.5235 Mbytes -Step Temp PotEng pe Press press - 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 - 3021 2221.2585 -2213.2534 -2213.2534 11868.862 -11868.862 -Loop time of 0.079325 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.090504 -2213.23406239 -2213.25337165 - Force two-norm initial, final = 71.2715 0.432516 - Force max component initial, final = 5.99051 0.0906365 - Final line search alpha, max atom move = 0.0561721 0.00509124 - Iterations, force evaluations = 21 40 - -Pair time (%) = 0.0757189 (95.454) -Neigh time (%) = 0.00190806 (2.40538) -Comm time (%) = 0.000571728 (0.720741) -Outpt time (%) = 0 (0) -Other time (%) = 0.00112629 (1.41984) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14258 ave 14258 max 14258 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14258 -Ave neighs/atom = 27.9022 -Neighbor list builds = 2 -Dangerous builds = 0 -Loop time of 47.7979 on 1 procs for 21 steps with 511 atoms - -TAD stats: - NEB time (%) = 13.7648 (28.798) - Dynamics time (%) = 23.1452 (48.423) - Quench time (%) = 9.49698 (19.869) - Comm time (%) = 0 (0) - Output time (%) = 0.0138223 (0.0289183) - Other time (%) = 1.3752 (2.87711) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14258 ave 14258 max 14258 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14258 -Ave neighs/atom = 27.9022 -Neighbor list builds = 280 -Dangerous builds = 0 diff --git a/examples/tad/log.tad.1.28Mar11.linux.3 b/examples/tad/log.tad.1.28Mar11.linux.3 deleted file mode 100644 index e5c88502f7..0000000000 --- a/examples/tad/log.tad.1.28Mar11.linux.3 +++ /dev/null @@ -1,2868 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 1 -# temperature accelerated dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperatures -variable tlo equal 1800.0 -variable thi equal 2400.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create ${thi} 5287286 mom yes rot yes dist gaussian -velocity all create 2400 5287286 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nve -fix 2 all langevin ${thi} ${thi} 0.1 48278 -fix 2 all langevin 2400 ${thi} 0.1 48278 -fix 2 all langevin 2400 2400 0.1 48278 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 2397.3877 -2211.666 0 -2053.6238 16437.395 - 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 - 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 - 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 - 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 - 50 1355.5121 -2075.899 0 -1986.54 15232.765 - 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 - 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 - 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 - 90 1856.846 -2074.3867 0 -1951.9784 14679.213 - 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 - 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 - 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 - 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 - 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 - 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 - 160 2250.38 -2061.9776 0 -1913.6265 14775.208 - 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 - 180 2133.2342 -2054.0585 0 -1913.43 14703.698 - 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 - 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 - 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 - 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 - 230 2236.7528 -2050.463 0 -1903.0103 15555.164 - 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 - 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 - 260 2315.568 -2051.1362 0 -1898.4877 16359.564 - 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 - 280 2309.251 -2049.7917 0 -1897.5597 14754.994 - 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 - 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 - 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 - 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 - 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 - 340 2310.4682 -2042.508 0 -1890.1957 16597.877 - 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 - 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 - 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 - 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 - 390 2241.238 -2035.6191 0 -1887.8707 16413.388 - 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 - 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 - 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 - 430 2419.621 -2039.4524 0 -1879.9446 17277.841 - 440 2400.3962 -2036.392 0 -1878.1515 17353.749 - 450 2400.084 -2034.8541 0 -1876.6341 17301.395 - 460 2443.232 -2038.2591 0 -1877.1947 15880.125 - 470 2399.563 -2032.3026 0 -1874.117 14524.504 - 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 - 490 2257.134 -2030.7105 0 -1881.9142 13267.538 - 500 2303.4365 -2033.254 0 -1881.4053 13303.626 - 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 - 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 - 530 2244.3528 -2036.563 0 -1888.6093 13611.835 - 540 2289.2186 -2033.577 0 -1882.6656 14593.524 - 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 - 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 - 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 - 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 - 590 2483.692 -2034.8435 0 -1871.1118 16533.816 - 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 - 610 2369.1226 -2030.2599 0 -1874.081 15171.807 - 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 - 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 - 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 - 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 - 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 - 670 2379.955 -2030.0505 0 -1873.1575 15633.06 - 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 - 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 - 700 2475.846 -2034.693 0 -1871.4786 18851.309 - 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 - 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 - 730 2435.1585 -2037.6942 0 -1877.162 16882.364 - 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 - 750 2326.452 -2029.9922 0 -1876.6263 16117.229 - 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 - 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 - 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 - 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 - 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 - 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 - 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 - 830 2323.0047 -2033.1056 0 -1879.967 17703.971 - 840 2498.7372 -2040.984 0 -1876.2606 17876.907 - 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 - 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 - 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 - 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 - 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 - 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 - 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 - 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 - 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 - 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 - 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 - 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 - 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 - 980 2477.0203 -2028.29 0 -1864.9982 14789.439 - 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 - 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 -Loop time of 4.155 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 4.02379 (96.8421) -Neigh time (%) = 0.0547471 (1.31762) -Comm time (%) = 0.014307 (0.344333) -Outpt time (%) = 0.00140548 (0.0338262) -Other time (%) = 0.0607522 (1.46215) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1021 ave 1021 max 1021 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13046 ave 13046 max 13046 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13046 -Ave neighs/atom = 25.5303 -Neighbor list builds = 56 -Dangerous builds = 0 - -# Eliminate COM motion -velocity all zero linear - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute event all event/displace 1.0 - -unfix 1 -unfix 2 -fix 1 all nvt temp ${thi} ${thi} 0.1 -fix 1 all nvt temp 2400 ${thi} 0.1 -fix 1 all nvt temp 2400 2400 0.1 - -# tad nsteps nevent tlo thi delta_conf tmax compute -# [min etol ftol niter neval] -# [neb etol_neb ftol_neb n1steps n2steps nevery] -# [min_style min_style] -# [neb_style min_style] -# [neb_log logfile] - -tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -Memory usage per processor = 4.42542 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 - 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 - 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 - 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 -Loop time of 0.0965931 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.94753371 -2213.26863148 -2213.28029768 - Force two-norm initial, final = 70.3784 0.377272 - Force max component initial, final = 5.75308 0.037084 - Final line search alpha, max atom move = 0.0625 0.00231775 - Iterations, force evaluations = 22 50 - -Pair time (%) = 0.0924959 (95.7583) -Neigh time (%) = 0.00186896 (1.93488) -Comm time (%) = 0.00069952 (0.724192) -Outpt time (%) = 0.000205994 (0.213259) -Other time (%) = 0.00132275 (1.3694) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 - 1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379 - 1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138 - 1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792 - 1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574 - 1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018 - 1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011 - 1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305 - 1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155 - 1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558 - 1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579 - 1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492 - 1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099 - 1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377 - 1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491 - 1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897 - 1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886 - 1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974 - 1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374 - 1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786 - 1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581 -Loop time of 0.342435 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2208.17179809 -2213.29319585 -2213.29085797 - Force two-norm initial, final = 11.6554 0.335826 - Force max component initial, final = 6.62337 0.0362959 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.305003 (89.0689) -Neigh time (%) = 0.0018549 (0.541679) -Comm time (%) = 0.0025897 (0.756261) -Outpt time (%) = 0.00211096 (0.616455) -Other time (%) = 0.0308764 (9.01672) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14258 ave 14258 max 14258 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14258 -Ave neighs/atom = 27.9022 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586 - 1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586 - 1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586 - 1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585 - 1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579 - 1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557 - 1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451 - 1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124 - 1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473 - 1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135 - 1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611 - 1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489 - 1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284 - 1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386 - 1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452 - 1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006 - 1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272 -Loop time of 0.273327 on 1 procs for 160 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29085797 -2213.23820957 -2213.23875112 - Force two-norm initial, final = 0.335826 0.00809973 - Force max component initial, final = 0.0362959 0.000736646 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 160 160 - -Pair time (%) = 0.539168 (197.261) -Neigh time (%) = 0.0018549 (0.678637) -Comm time (%) = 0.00461173 (1.68726) -Outpt time (%) = 0.00367069 (1.34297) -Other time (%) = -0.275979 (-100.97) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 - 1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976 - 1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952 - 1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849 - 1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283 - 1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217 - 1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662 - 1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91 - 1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284 - 1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473 - 1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927 - 1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391 - 1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619 - 1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188 - 1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966 - 1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581 - 1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859 - 1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767 -Loop time of 0.28438 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.78775693 -2212.82728644 -2212.827288 - Force two-norm initial, final = 0.997487 0.00937149 - Force max component initial, final = 0.231841 0.00102351 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.25049 (88.0828) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0020628 (0.725366) -Outpt time (%) = 0.00172901 (0.607993) -Other time (%) = 0.0300984 (10.5839) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14248 ave 14248 max 14248 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14248 -Ave neighs/atom = 27.8826 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767 - 1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767 -Loop time of 0.00381112 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.827288 -2212.827288 -2212.827288 - Force two-norm initial, final = 0.00937371 0.00937371 - Force max component initial, final = 0.00102355 0.00102355 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.253878 (6661.5) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00208974 (54.8327) -Outpt time (%) = 0.00172901 (45.3675) -Other time (%) = -0.253886 (-6661.7) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 - 1960 8.0693608e-08 -2209.3762 -2209.3762 -3142.2257 3142.2257 - 1970 8.8464013e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526 - 1980 4.3168582e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055 - 1990 2.3126606e-05 -2209.3902 -2209.3902 -3145.9263 3145.9263 - 2000 8.9819021e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676 - 2010 0.0004015157 -2209.6209 -2209.6209 -3207.9128 3207.9128 - 2020 0.0011726102 -2210.098 -2210.098 -3344.7411 3344.7411 - 2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137 - 2040 0.00078571944 -2211.5357 -2211.5357 -3446.0011 3446.0011 - 2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58 - 2060 0.00024646573 -2212.3642 -2212.3642 -3493.4062 3493.4062 - 2070 7.9785052e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533 - 2080 0.00014139967 -2211.6501 -2211.6501 -3498.8228 3498.8228 - 2090 8.8179032e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701 - 2100 5.8559984e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113 - 2110 5.9613297e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939 - 2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555 - 2130 2.15948e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272 - 2140 1.1837743e-07 -2211.358 -2211.358 -3476.0878 3476.0878 - 2150 6.0160578e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638 -Loop time of 0.352986 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2209.37612153 -2211.33982433 -2211.33982433 - Force two-norm initial, final = 9.66579 0.127962 - Force max component initial, final = 5.33469 0.0713942 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.299424 (84.8261) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00260735 (0.738654) -Outpt time (%) = 0.00217152 (0.615185) -Other time (%) = 0.0487828 (13.8201) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638 - 2160 1.4142545e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639 - 2170 1.5504996e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647 - 2180 7.5673932e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681 - 2190 4.0578392e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868 - 2200 1.5811851e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548 - 2210 7.1748312e-08 -2211.3398 -2211.3398 -3473.794 3473.794 - 2220 2.1504753e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973 - 2230 1.4681949e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351 - 2240 1.5319082e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509 - 2250 3.8051513e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759 - 2260 3.1536333e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038 - 2263 7.4362784e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686 -Loop time of 0.204398 on 1 procs for 113 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.33982433 -2211.31748496 -2211.31741582 - Force two-norm initial, final = 0.127962 0.00946178 - Force max component initial, final = 0.0713942 0.00261171 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 113 113 - -Pair time (%) = 0.471737 (230.793) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00402021 (1.96686) -Outpt time (%) = 0.00338244 (1.65483) -Other time (%) = -0.274742 (-134.415) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14240 ave 14240 max 14240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14240 -Ave neighs/atom = 27.8669 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 - 2360 9.4000423e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237 - 2370 1.0306235e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212 - 2380 5.0314563e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106 - 2390 2.7020249e-07 -2212.7805 -2212.7805 -3607.352 3607.352 - 2400 1.0587637e-06 -2212.781 -2212.781 -3607.1382 3607.1382 - 2410 4.9426762e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444 - 2420 1.6547054e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273 - 2430 3.914798e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604 - 2440 2.5999101e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477 - 2450 1.9911879e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891 - 2460 1.0451859e-05 -2212.825 -2212.825 -3537.3626 3537.3626 - 2470 1.2480972e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046 - 2480 1.3635299e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031 - 2490 2.8545513e-07 -2212.827 -2212.827 -3538.2063 3538.2063 - 2500 4.1826271e-08 -2212.827 -2212.827 -3538.3754 3538.3754 - 2510 2.2559025e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749 - 2520 3.6130989e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302 - 2527 2.7240089e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483 -Loop time of 0.317994 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.78036281 -2212.82727357 -2212.82727535 - Force two-norm initial, final = 1.04323 0.00967123 - Force max component initial, final = 0.23682 0.00197849 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.267416 (84.0946) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0022583 (0.710171) -Outpt time (%) = 0.00191593 (0.602505) -Other time (%) = 0.0464039 (14.5927) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14248 ave 14248 max 14248 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14248 -Ave neighs/atom = 27.8826 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483 - 2530 6.5117586e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483 - 2540 1.9545186e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483 - 2550 1.6784067e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483 - 2560 7.7533925e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482 - 2570 4.0273163e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478 - 2580 1.572801e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465 - 2584 2.9457225e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449 -Loop time of 0.105243 on 1 procs for 57 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727535 -2212.82727544 -2212.82727546 - Force two-norm initial, final = 0.010164 0.00999437 - Force max component initial, final = 0.00221896 0.00221473 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 57 57 - -Pair time (%) = 0.355337 (337.635) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00297379 (2.82565) -Outpt time (%) = 0.00254631 (2.41946) -Other time (%) = -0.255614 (-242.88) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 - 2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554 - 2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719 - 2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377 - 2840 3.0146992e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621 - 2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417 - 2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904 - 2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773 - 2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277 - 2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378 - 2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023 - 2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.8179 3480.8179 - 2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632 - 2930 0.00024444952 -2211.5607 -2211.5607 -3445.2075 3445.2075 - 2940 1.2317245e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284 - 2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261 - 2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589 - 2970 1.669058e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058 - 2980 4.4074838e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467 - 2990 1.5269424e-06 -2211.284 -2211.284 -3473.9852 3473.9852 - 3000 8.0527695e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674 -Loop time of 0.371146 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2208.84830982 -2211.29722847 -2211.29722847 - Force two-norm initial, final = 11.0399 0.0851206 - Force max component initial, final = 6.46908 0.0426169 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.300299 (80.9112) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00246978 (0.665447) -Outpt time (%) = 0.0022068 (0.594592) -Other time (%) = 0.0661707 (17.8288) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674 - 3010 6.2579994e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674 - 3020 6.8608861e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668 - 3030 3.3485511e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645 - 3040 1.7956401e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519 - 3050 6.9975604e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058 - 3060 3.1771833e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753 - 3070 9.5376118e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213 - 3080 9.2928519e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887 - 3090 1.46176e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725 - 3100 2.7727434e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436 - 3105 3.4708896e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206 -Loop time of 0.198343 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.29722847 -2211.28141339 -2211.28152071 - Force two-norm initial, final = 0.0851206 0.00924307 - Force max component initial, final = 0.0426169 0.00347619 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.460126 (231.985) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00380301 (1.91739) -Outpt time (%) = 0.00324368 (1.63539) -Other time (%) = -0.268829 (-135.538) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14240 ave 14240 max 14240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14240 -Ave neighs/atom = 27.8669 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2212.7465 -2212.7465 -3601.6034 3601.6034 - 1660 9.4000614e-10 -2212.7465 -2212.7465 -3601.6032 3601.6032 - 1670 1.0306268e-08 -2212.7466 -2212.7466 -3601.6008 3601.6008 - 1680 5.0314608e-08 -2212.7466 -2212.7466 -3601.5904 3601.5904 - 1690 2.7020746e-07 -2212.7467 -2212.7467 -3601.5334 3601.5334 - 1700 1.0586915e-06 -2212.7472 -2212.7472 -3601.325 3601.325 - 1710 4.9436645e-06 -2212.7496 -2212.7496 -3600.2607 3600.2607 - 1720 1.6514572e-05 -2212.7568 -2212.7568 -3596.4792 3596.4792 - 1730 4.0897496e-05 -2212.7747 -2212.7747 -3578.5679 3578.5679 - 1740 4.4588681e-05 -2212.7907 -2212.7907 -3557.2617 3557.2617 - 1750 6.462582e-05 -2212.816 -2212.816 -3528.6165 3528.6165 - 1760 9.4741151e-06 -2212.8245 -2212.8245 -3524.6622 3524.6622 - 1770 1.0268537e-06 -2212.8259 -2212.8259 -3527.2528 3527.2528 - 1780 1.6684885e-06 -2212.8266 -2212.8266 -3530.4885 3530.4885 - 1790 2.8092461e-07 -2212.827 -2212.827 -3536.6513 3536.6513 - 1800 4.0027444e-08 -2212.8272 -2212.8272 -3537.5148 3537.5148 - 1810 1.2516819e-07 -2212.8272 -2212.8272 -3537.7554 3537.7554 - 1820 2.0383828e-07 -2212.8273 -2212.8273 -3538.1122 3538.1122 - 1824 3.1676011e-08 -2212.8273 -2212.8273 -3538.1436 3538.1436 -Loop time of 0.326904 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.74654678 -2212.82727936 -2212.82728315 - Force two-norm initial, final = 1.04323 0.00661539 - Force max component initial, final = 0.254204 0.000714038 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.263841 (80.7092) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00219154 (0.670394) -Outpt time (%) = 0.00177979 (0.54444) -Other time (%) = 0.0590911 (18.076) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1824 0 -2212.8273 -2212.8273 -3538.1436 3538.1436 - 1825 3.1092486e-16 -2212.8273 -2212.8273 -3538.1436 3538.1436 -Loop time of 0.00378489 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728315 -2212.82728315 -2212.82728315 - Force two-norm initial, final = 0.00666292 0.00666292 - Force max component initial, final = 0.000688685 0.000688685 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.267031 (7055.19) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221658 (58.5638) -Outpt time (%) = 0.00177979 (47.0236) -Other time (%) = -0.267243 (-7060.77) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2212.7443 -2212.7443 -3602.0329 3602.0329 - 1760 9.3930794e-10 -2212.7443 -2212.7443 -3602.0327 3602.0327 - 1770 1.0298617e-08 -2212.7443 -2212.7443 -3602.0304 3602.0304 - 1780 5.0277573e-08 -2212.7444 -2212.7444 -3602.0202 3602.0202 - 1790 2.7001327e-07 -2212.7445 -2212.7445 -3601.9643 3601.9643 - 1800 1.0580884e-06 -2212.745 -2212.745 -3601.7604 3601.7604 - 1810 4.9426779e-06 -2212.7473 -2212.7473 -3600.7179 3600.7179 - 1820 1.6563318e-05 -2212.7545 -2212.7545 -3596.9979 3596.9979 - 1830 4.0911532e-05 -2212.772 -2212.772 -3579.1566 3579.1566 - 1840 4.3281603e-05 -2212.7877 -2212.7877 -3558.9167 3558.9167 - 1850 6.4859409e-05 -2212.8147 -2212.8147 -3531.3285 3531.3285 - 1860 9.8407034e-06 -2212.8244 -2212.8244 -3526.2049 3526.2049 - 1870 1.2810989e-06 -2212.8258 -2212.8258 -3527.8228 3527.8228 - 1880 1.9293061e-06 -2212.8265 -2212.8265 -3531.3226 3531.3226 - 1890 3.1518079e-07 -2212.827 -2212.827 -3537.0552 3537.0552 - 1900 5.8880785e-08 -2212.8271 -2212.8271 -3537.5947 3537.5947 - 1910 1.764569e-07 -2212.8272 -2212.8272 -3537.7972 3537.7972 - 1920 1.5692386e-08 -2212.8272 -2212.8272 -3537.9972 3537.9972 - 1929 5.0544058e-08 -2212.8273 -2212.8273 -3538.0987 3538.0987 -Loop time of 0.340268 on 1 procs for 179 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.74432532 -2212.82725058 -2212.82725594 - Force two-norm initial, final = 1.04284 0.00725925 - Force max component initial, final = 0.261627 0.000611234 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 179 179 - -Pair time (%) = 0.271278 (79.7247) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00226688 (0.666206) -Outpt time (%) = 0.00178695 (0.525159) -Other time (%) = 0.0649364 (19.0839) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1929 0 -2212.8273 -2212.8273 -3538.0987 3538.0987 - 1930 3.6904458e-16 -2212.8273 -2212.8273 -3538.0987 3538.0987 -Loop time of 0.00398397 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82725594 -2212.82725594 -2212.82725594 - Force two-norm initial, final = 0.00725899 0.00725899 - Force max component initial, final = 0.000610943 0.000610943 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.274643 (6893.7) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00229216 (57.5344) -Outpt time (%) = 0.00178695 (44.8534) -Other time (%) = -0.274739 (-6896.09) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2212.7409 -2212.7409 -3602.3118 3602.3118 - 1860 9.3218783e-10 -2212.7409 -2212.7409 -3602.3116 3602.3116 - 1870 1.0220559e-08 -2212.7409 -2212.7409 -3602.3092 3602.3092 - 1880 4.9896582e-08 -2212.7409 -2212.7409 -3602.2989 3602.2989 - 1890 2.6797108e-07 -2212.741 -2212.741 -3602.242 3602.242 - 1900 1.0501161e-06 -2212.7415 -2212.7415 -3602.0342 3602.0342 - 1910 4.9067176e-06 -2212.7439 -2212.7439 -3600.9728 3600.9728 - 1920 1.6449616e-05 -2212.751 -2212.751 -3597.193 3597.193 - 1930 4.1022566e-05 -2212.7687 -2212.7687 -3579.1467 3579.1467 - 1940 4.3755053e-05 -2212.7848 -2212.7848 -3557.7312 3557.7312 - 1950 7.078731e-05 -2212.8137 -2212.8137 -3529.5425 3529.5425 - 1960 9.4220159e-06 -2212.8246 -2212.8246 -3525.2112 3525.2112 - 1970 1.0413433e-06 -2212.826 -2212.826 -3527.6952 3527.6952 - 1980 1.4497629e-06 -2212.8266 -2212.8266 -3530.8369 3530.8369 - 1990 2.1608992e-07 -2212.827 -2212.827 -3536.6685 3536.6685 - 2000 3.7060311e-08 -2212.8271 -2212.8271 -3537.3414 3537.3414 - 2010 1.3041245e-07 -2212.8272 -2212.8272 -3537.6885 3537.6885 - 2020 2.4337927e-07 -2212.8273 -2212.8273 -3538.2372 3538.2372 - 2024 3.8389593e-08 -2212.8273 -2212.8273 -3538.2481 3538.2481 -Loop time of 0.33525 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.74085978 -2212.82727103 -2212.82727561 - Force two-norm initial, final = 1.03888 0.00730227 - Force max component initial, final = 0.258546 0.000702439 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.263376 (78.5612) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0022006 (0.656406) -Outpt time (%) = 0.0018189 (0.542549) -Other time (%) = 0.0678542 (20.2399) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2024 0 -2212.8273 -2212.8273 -3538.2481 3538.2481 - 2025 3.7605542e-16 -2212.8273 -2212.8273 -3538.2481 3538.2481 -Loop time of 0.00383496 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727561 -2212.82727561 -2212.82727561 - Force two-norm initial, final = 0.00732762 0.00732762 - Force max component initial, final = 0.000708779 0.000708779 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.266531 (6950.02) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00222445 (58.0044) -Outpt time (%) = 0.0018189 (47.4293) -Other time (%) = -0.266739 (-6955.45) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2212.701 -2212.701 -3607.4177 3607.4177 - 1960 9.4604168e-10 -2212.701 -2212.701 -3607.4174 3607.4174 - 1970 1.0372486e-08 -2212.701 -2212.701 -3607.415 3607.415 - 1980 5.063893e-08 -2212.7011 -2212.7011 -3607.4046 3607.4046 - 1990 2.7197854e-07 -2212.7012 -2212.7012 -3607.3471 3607.3471 - 2000 1.0660863e-06 -2212.7017 -2212.7017 -3607.1375 3607.1375 - 2010 4.9885329e-06 -2212.7041 -2212.7041 -3606.0673 3606.0673 - 2020 1.6808323e-05 -2212.7114 -2212.7114 -3602.2731 3602.2731 - 2030 4.4419354e-05 -2212.731 -2212.731 -3584.4421 3584.4421 - 2040 6.2401682e-05 -2212.7551 -2212.7551 -3562.6614 3562.6614 - 2050 0.00012167283 -2212.8062 -2212.8062 -3531.9513 3531.9513 - 2060 1.0081073e-05 -2212.8247 -2212.8247 -3523.8122 3523.8122 - 2070 1.0033296e-06 -2212.826 -2212.826 -3527.9614 3527.9614 - 2080 1.3888728e-06 -2212.8266 -2212.8266 -3530.5708 3530.5708 - 2090 1.4560774e-07 -2212.8271 -2212.8271 -3536.3532 3536.3532 - 2100 2.5735043e-08 -2212.8271 -2212.8271 -3537.1122 3537.1122 - 2110 1.264834e-07 -2212.8272 -2212.8272 -3537.4224 3537.4224 - 2120 1.8532517e-07 -2212.8273 -2212.8273 -3538.2162 3538.2162 - 2124 3.5258059e-08 -2212.8273 -2212.8273 -3538.1707 3538.1707 -Loop time of 0.339596 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.70102013 -2212.82727346 -2212.82727762 - Force two-norm initial, final = 1.04658 0.00710228 - Force max component initial, final = 0.272824 0.000711432 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.263586 (77.6174) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221324 (0.651727) -Outpt time (%) = 0.00180531 (0.531604) -Other time (%) = 0.0719919 (21.1993) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2124 0 -2212.8273 -2212.8273 -3538.1707 3538.1707 - 2125 3.5278238e-16 -2212.8273 -2212.8273 -3538.1707 3538.1707 -Loop time of 0.00388002 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727762 -2212.82727762 -2212.82727762 - Force two-norm initial, final = 0.00709725 0.00709725 - Force max component initial, final = 0.000711227 0.000711227 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.266757 (6875.13) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00223732 (57.6625) -Outpt time (%) = 0.00180531 (46.5282) -Other time (%) = -0.266919 (-6879.32) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2212.7477 -2212.7477 -3601.2371 3601.2371 - 2060 9.4229073e-10 -2212.7477 -2212.7477 -3601.2368 3601.2368 - 2070 1.0331327e-08 -2212.7477 -2212.7477 -3601.2345 3601.2345 - 2080 5.043746e-08 -2212.7477 -2212.7477 -3601.2243 3601.2243 - 2090 2.708766e-07 -2212.7478 -2212.7478 -3601.1681 3601.1681 - 2100 1.0615618e-06 -2212.7483 -2212.7483 -3600.9631 3600.9631 - 2110 4.9605782e-06 -2212.7507 -2212.7507 -3599.9148 3599.9148 - 2120 1.6652384e-05 -2212.7579 -2212.7579 -3596.1688 3596.1688 - 2130 4.136113e-05 -2212.7754 -2212.7754 -3578.0601 3578.0601 - 2140 4.0875012e-05 -2212.7903 -2212.7903 -3556.581 3556.581 - 2150 6.1383862e-05 -2212.8152 -2212.8152 -3528.9032 3528.9032 - 2160 1.2974416e-05 -2212.8221 -2212.8221 -3520.7743 3520.7743 - 2170 7.3701522e-07 -2212.8262 -2212.8262 -3527.4522 3527.4522 - 2180 1.4109315e-06 -2212.8268 -2212.8268 -3531.5654 3531.5654 - 2190 4.2038763e-08 -2212.827 -2212.827 -3540.0635 3540.0635 - 2200 4.2279731e-08 -2212.8272 -2212.8272 -3540.5317 3540.5317 - 2210 1.3480729e-07 -2212.8273 -2212.8273 -3539.1292 3539.1292 - 2216 1.0707086e-08 -2212.8273 -2212.8273 -3538.4124 3538.4124 -Loop time of 0.328679 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.74766184 -2212.82728376 -2212.8272856 - Force two-norm initial, final = 1.0445 0.00980696 - Force max component initial, final = 0.255151 0.000921796 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.251959 (76.6581) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00206971 (0.629706) -Outpt time (%) = 0.00167847 (0.510671) -Other time (%) = 0.0729716 (22.2015) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2216 0 -2212.8273 -2212.8273 -3538.4124 3538.4124 - 2217 6.7914392e-16 -2212.8273 -2212.8273 -3538.4124 3538.4124 -Loop time of 0.00390005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.8272856 -2212.8272856 -2212.8272856 - Force two-norm initial, final = 0.00984731 0.00984731 - Force max component initial, final = 0.000927893 0.000927893 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.255143 (6542.04) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0020957 (53.7352) -Outpt time (%) = 0.00167847 (43.037) -Other time (%) = -0.255017 (-6538.81) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2212.7844 -2212.7844 -3598.8836 3598.8836 - 1860 8.3273907e-10 -2212.7844 -2212.7844 -3598.8834 3598.8834 - 1870 9.1301617e-09 -2212.7844 -2212.7844 -3598.881 3598.881 - 1880 4.4572407e-08 -2212.7844 -2212.7844 -3598.8707 3598.8707 - 1890 2.3935357e-07 -2212.7845 -2212.7845 -3598.814 3598.814 - 1900 9.3758754e-07 -2212.785 -2212.785 -3598.6071 3598.6071 - 1910 4.372465e-06 -2212.7871 -2212.7871 -3597.551 3597.551 - 1920 1.4535503e-05 -2212.7934 -2212.7934 -3593.8025 3593.8025 - 1930 3.3898477e-05 -2212.8079 -2212.8079 -3576.0775 3576.0775 - 1940 2.731935e-05 -2212.817 -2212.817 -3556.5166 3556.5166 - 1950 1.9915628e-05 -2212.8227 -2212.8227 -3530.2739 3530.2739 - 1960 8.0165301e-06 -2212.8248 -2212.8248 -3527.27 3527.27 - 1970 9.6184025e-07 -2212.8262 -2212.8262 -3527.6888 3527.6888 - 1980 1.5110624e-06 -2212.8268 -2212.8268 -3531.5819 3531.5819 - 1990 1.1906911e-07 -2212.8272 -2212.8272 -3536.8234 3536.8234 - 2000 1.8726706e-07 -2212.8272 -2212.8272 -3537.6228 3537.6228 - 2010 2.0047296e-08 -2212.8272 -2212.8272 -3537.6451 3537.6451 - 2020 1.0096701e-07 -2212.8273 -2212.8273 -3538.1408 3538.1408 -Loop time of 0.341685 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.78439479 -2212.82726967 -2212.82727801 - Force two-norm initial, final = 0.981907 0.00857419 - Force max component initial, final = 0.210156 0.000717184 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.257706 (75.4221) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00214982 (0.629182) -Outpt time (%) = 0.00170851 (0.500024) -Other time (%) = 0.0801206 (23.4487) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2020 0 -2212.8273 -2212.8273 -3538.1408 3538.1408 - 2021 5.2713274e-16 -2212.8273 -2212.8273 -3538.1408 3538.1408 -Loop time of 0.00390005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727801 -2212.82727801 -2212.82727801 - Force two-norm initial, final = 0.00867555 0.00867555 - Force max component initial, final = 0.000710864 0.000710864 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.260881 (6689.16) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00217414 (55.7464) -Outpt time (%) = 0.00170851 (43.8073) -Other time (%) = -0.260863 (-6688.72) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2212.7563 -2212.7563 -3606.367 3606.367 - 2060 9.8546723e-10 -2212.7563 -2212.7563 -3606.3668 3606.3668 - 2070 1.0804697e-08 -2212.7563 -2212.7563 -3606.3643 3606.3643 - 2080 5.2747885e-08 -2212.7563 -2212.7563 -3606.3535 3606.3535 - 2090 2.8327111e-07 -2212.7565 -2212.7565 -3606.294 3606.294 - 2100 1.1098828e-06 -2212.757 -2212.757 -3606.0769 3606.0769 - 2110 5.181639e-06 -2212.7595 -2212.7595 -3604.9673 3604.9673 - 2120 1.7327804e-05 -2212.767 -2212.767 -3601.0121 3601.0121 - 2130 4.2843615e-05 -2212.7849 -2212.7849 -3581.9658 3581.9658 - 2140 3.9281494e-05 -2212.7985 -2212.7985 -3560.5443 3560.5443 - 2150 4.5195215e-05 -2212.8168 -2212.8168 -3536.0303 3536.0303 - 2160 1.1535088e-05 -2212.8222 -2212.8222 -3525.2346 3525.2346 - 2170 2.9740145e-06 -2212.826 -2212.826 -3530.516 3530.516 - 2180 1.4603167e-07 -2212.8263 -2212.8263 -3530.0834 3530.0834 - 2190 5.3007071e-07 -2212.8266 -2212.8266 -3532.4657 3532.4657 - 2200 8.8313954e-07 -2212.827 -2212.827 -3535.2864 3535.2864 - 2210 1.5862933e-07 -2212.8272 -2212.8272 -3537.7765 3537.7765 - 2220 3.0543249e-08 -2212.8272 -2212.8272 -3537.9732 3537.9732 - 2227 6.4754779e-08 -2212.8272 -2212.8272 -3538.1938 3538.1938 -Loop time of 0.360718 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.7562919 -2212.82724285 -2212.8272487 - Force two-norm initial, final = 1.06816 0.00883167 - Force max component initial, final = 0.23287 0.00083182 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.269115 (74.6054) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228977 (0.634782) -Outpt time (%) = 0.00180459 (0.500277) -Other time (%) = 0.0875084 (24.2595) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2227 0 -2212.8272 -2212.8272 -3538.1938 3538.1938 - 2228 5.4998226e-16 -2212.8272 -2212.8272 -3538.1938 3538.1938 -Loop time of 0.00395894 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.8272487 -2212.8272487 -2212.8272487 - Force two-norm initial, final = 0.00886158 0.00886158 - Force max component initial, final = 0.00085675 0.00085675 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.272273 (6877.43) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00231457 (58.4643) -Outpt time (%) = 0.00180459 (45.5827) -Other time (%) = -0.272434 (-6881.48) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2212.7781 -2212.7781 -3596.5092 3596.5092 - 2260 9.3935871e-10 -2212.7781 -2212.7781 -3596.509 3596.509 - 2270 1.0299153e-08 -2212.7782 -2212.7782 -3596.5066 3596.5066 - 2280 5.0279278e-08 -2212.7782 -2212.7782 -3596.4964 3596.4964 - 2290 2.7000502e-07 -2212.7783 -2212.7783 -3596.4401 3596.4401 - 2300 1.0576227e-06 -2212.7788 -2212.7788 -3596.2347 3596.2347 - 2310 4.9341655e-06 -2212.7812 -2212.7812 -3595.1869 3595.1869 - 2320 1.6404469e-05 -2212.7884 -2212.7884 -3591.4826 3591.4826 - 2330 4.0183979e-05 -2212.806 -2212.806 -3574.1765 3574.1765 - 2340 3.4895413e-05 -2212.8169 -2212.8169 -3555.3513 3555.3513 - 2350 2.1983849e-05 -2212.8224 -2212.8224 -3529.346 3529.346 - 2360 8.0496633e-06 -2212.8248 -2212.8248 -3528.8468 3528.8468 - 2370 1.0182123e-06 -2212.8262 -2212.8262 -3529.0755 3529.0755 - 2380 1.6069443e-06 -2212.8268 -2212.8268 -3532.335 3532.335 - 2390 1.4277975e-07 -2212.8271 -2212.8271 -3537.0507 3537.0507 - 2400 2.0331144e-07 -2212.8272 -2212.8272 -3537.8411 3537.8411 - 2410 2.4390203e-08 -2212.8272 -2212.8272 -3537.8685 3537.8685 - 2420 1.1454023e-07 -2212.8273 -2212.8273 -3538.1918 3538.1918 -Loop time of 0.3501 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77814599 -2212.82726385 -2212.82727753 - Force two-norm initial, final = 1.04287 0.00937992 - Force max component initial, final = 0.218919 0.000843657 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.257818 (73.6411) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00213265 (0.609156) -Outpt time (%) = 0.0017097 (0.488346) -Other time (%) = 0.0884402 (25.2614) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14248 ave 14248 max 14248 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14248 -Ave neighs/atom = 27.8826 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2420 0 -2212.8273 -2212.8273 -3538.1918 3538.1918 - 2421 6.2353833e-16 -2212.8273 -2212.8273 -3538.1918 3538.1918 -Loop time of 0.00418997 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727753 -2212.82727753 -2212.82727753 - Force two-norm initial, final = 0.00943558 0.00943558 - Force max component initial, final = 0.00084243 0.00084243 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.260967 (6228.38) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00215793 (51.5022) -Outpt time (%) = 0.0017097 (40.8046) -Other time (%) = -0.260645 (-6220.69) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2212.7776 -2212.7776 -3603.0653 3603.0653 - 2460 8.5388544e-10 -2212.7776 -2212.7776 -3603.0651 3603.0651 - 2470 9.3620219e-09 -2212.7776 -2212.7776 -3603.0627 3603.0627 - 2480 4.5704639e-08 -2212.7776 -2212.7776 -3603.052 3603.052 - 2490 2.4544151e-07 -2212.7778 -2212.7778 -3602.9937 3602.9937 - 2500 9.615781e-07 -2212.7782 -2212.7782 -3602.7808 3602.7808 - 2510 4.4872302e-06 -2212.7804 -2212.7804 -3601.694 3601.694 - 2520 1.4968859e-05 -2212.7869 -2212.7869 -3597.8374 3597.8374 - 2530 3.5863502e-05 -2212.802 -2212.802 -3579.5549 3579.5549 - 2540 3.0076339e-05 -2212.8119 -2212.8119 -3559.5877 3559.5877 - 2550 2.5992753e-05 -2212.8208 -2212.8208 -3535.0892 3535.0892 - 2560 9.5519553e-06 -2212.823 -2212.823 -3528.6574 3528.6574 - 2570 2.569882e-06 -2212.8262 -2212.8262 -3531.6805 3531.6805 - 2580 1.3329467e-07 -2212.8264 -2212.8264 -3531.4277 3531.4277 - 2590 4.7522762e-07 -2212.8267 -2212.8267 -3533.37 3533.37 - 2600 7.8704099e-07 -2212.8271 -2212.8271 -3535.8629 3535.8629 - 2610 1.5934977e-07 -2212.8272 -2212.8272 -3538.0236 3538.0236 - 2620 3.1321529e-08 -2212.8272 -2212.8272 -3538.2064 3538.2064 - 2627 5.7057414e-08 -2212.8273 -2212.8273 -3538.3857 3538.3857 -Loop time of 0.369665 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77761494 -2212.82725957 -2212.82726444 - Force two-norm initial, final = 0.994296 0.00773284 - Force max component initial, final = 0.202592 0.000744469 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.268704 (72.6886) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00222206 (0.601101) -Outpt time (%) = 0.0017662 (0.477785) -Other time (%) = 0.0969722 (26.2325) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2627 0 -2212.8273 -2212.8273 -3538.3857 3538.3857 - 2628 4.1699608e-16 -2212.8273 -2212.8273 -3538.3857 3538.3857 -Loop time of 0.00399613 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82726444 -2212.82726444 -2212.82726444 - Force two-norm initial, final = 0.00771619 0.00771619 - Force max component initial, final = 0.000725268 0.000725268 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.271888 (6803.76) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00224686 (56.2258) -Outpt time (%) = 0.0017662 (44.1978) -Other time (%) = -0.271904 (-6804.19) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2212.7672 -2212.7672 -3595.4174 3595.4174 - 1960 8.6011969e-10 -2212.7672 -2212.7672 -3595.4171 3595.4171 - 1970 9.4303887e-09 -2212.7672 -2212.7672 -3595.4148 3595.4148 - 1980 4.6038816e-08 -2212.7673 -2212.7673 -3595.4044 3595.4044 - 1990 2.472463e-07 -2212.7674 -2212.7674 -3595.3477 3595.3477 - 2000 9.6883666e-07 -2212.7678 -2212.7678 -3595.1406 3595.1406 - 2010 4.524763e-06 -2212.77 -2212.77 -3594.0827 3594.0827 - 2020 1.51543e-05 -2212.7766 -2212.7766 -3590.3158 3590.3158 - 2030 3.7110938e-05 -2212.7922 -2212.7922 -3572.2611 3572.2611 - 2040 3.5216816e-05 -2212.8047 -2212.8047 -3550.7804 3550.7804 - 2050 3.7077904e-05 -2212.8188 -2212.8188 -3517.7471 3517.7471 - 2060 1.0624877e-05 -2212.8223 -2212.8223 -3511.1085 3511.1085 - 2070 7.8295401e-07 -2212.8258 -2212.8258 -3517.3933 3517.3933 - 2080 2.0335516e-06 -2212.8266 -2212.8266 -3524.6163 3524.6163 - 2090 1.0659245e-07 -2212.8271 -2212.8271 -3533.0006 3533.0006 - 2100 1.6736506e-07 -2212.8272 -2212.8272 -3534.5642 3534.5642 - 2110 3.1970541e-08 -2212.8272 -2212.8272 -3535.0208 3535.0208 - 2120 8.8673783e-08 -2212.8273 -2212.8273 -3536.2291 3536.2291 - 2125 1.1386795e-08 -2212.8273 -2212.8273 -3536.5516 3536.5516 -Loop time of 0.37028 on 1 procs for 175 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.76723272 -2212.82726619 -2212.8272681 - Force two-norm initial, final = 0.997919 0.00966941 - Force max component initial, final = 0.221204 0.000778797 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 175 175 - -Pair time (%) = 0.265272 (71.6408) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221205 (0.597399) -Outpt time (%) = 0.00179029 (0.483495) -Other time (%) = 0.101006 (27.2783) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2125 0 -2212.8273 -2212.8273 -3536.5516 3536.5516 - 2126 6.5452522e-16 -2212.8273 -2212.8273 -3536.5516 3536.5516 -Loop time of 0.00402498 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.8272681 -2212.8272681 -2212.8272681 - Force two-norm initial, final = 0.00966719 0.00966719 - Force max component initial, final = 0.000852177 0.000852177 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.268446 (6669.49) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00223589 (55.5503) -Outpt time (%) = 0.00179029 (44.4793) -Other time (%) = -0.268447 (-6669.52) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2212.7558 -2212.7558 -3589.1972 3589.1972 - 2060 8.6872899e-10 -2212.7558 -2212.7558 -3589.197 3589.197 - 2070 9.5247969e-09 -2212.7558 -2212.7558 -3589.1946 3589.1946 - 2080 4.6500248e-08 -2212.7559 -2212.7559 -3589.184 3589.184 - 2090 2.4973602e-07 -2212.756 -2212.756 -3589.1263 3589.1263 - 2100 9.7884049e-07 -2212.7564 -2212.7564 -3588.9153 3588.9153 - 2110 4.575677e-06 -2212.7586 -2212.7586 -3587.8372 3587.8372 - 2120 1.5401995e-05 -2212.7653 -2212.7653 -3583.9891 3583.9891 - 2130 3.8041688e-05 -2212.7811 -2212.7811 -3565.4124 3565.4124 - 2140 3.6456335e-05 -2212.7943 -2212.7943 -3543.7463 3543.7463 - 2150 5.0119018e-05 -2212.8148 -2212.8148 -3517.4618 3517.4618 - 2160 8.1863696e-06 -2212.8242 -2212.8242 -3521.8045 3521.8045 - 2170 1.0840933e-06 -2212.8256 -2212.8256 -3522.2051 3522.2051 - 2180 1.6389325e-06 -2212.8263 -2212.8263 -3527.052 3527.052 - 2190 2.6408123e-07 -2212.8269 -2212.8269 -3534.4093 3534.4093 - 2200 6.1361273e-08 -2212.827 -2212.827 -3534.9652 3534.9652 - 2210 2.234693e-07 -2212.8271 -2212.8271 -3535.6729 3535.6729 - 2220 1.8071582e-08 -2212.8272 -2212.8272 -3536.4643 3536.4643 - 2230 8.609343e-08 -2212.8272 -2212.8272 -3536.8065 3536.8065 - 2236 1.5241879e-08 -2212.8272 -2212.8272 -3536.8451 3536.8451 -Loop time of 0.399342 on 1 procs for 186 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75582978 -2212.82721502 -2212.82721639 - Force two-norm initial, final = 1.0029 0.00951366 - Force max component initial, final = 0.226947 0.000827147 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 186 186 - -Pair time (%) = 0.282221 (70.6715) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00233579 (0.584909) -Outpt time (%) = 0.001863 (0.466518) -Other time (%) = 0.112922 (28.2771) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2236 0 -2212.8272 -2212.8272 -3536.8451 3536.8451 - 2237 6.4102867e-16 -2212.8272 -2212.8272 -3536.8451 3536.8451 -Loop time of 0.00408697 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82721639 -2212.82721639 -2212.82721639 - Force two-norm initial, final = 0.009567 0.009567 - Force max component initial, final = 0.000935961 0.000935961 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.285384 (6982.77) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00236082 (57.7646) -Outpt time (%) = 0.001863 (45.5839) -Other time (%) = -0.285521 (-6986.12) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2212.7535 -2212.7535 -3583.8872 3583.8872 - 2160 9.776989e-10 -2212.7535 -2212.7535 -3583.887 3583.887 - 2170 1.0719523e-08 -2212.7536 -2212.7536 -3583.8847 3583.8847 - 2180 5.2332417e-08 -2212.7536 -2212.7536 -3583.8747 3583.8747 - 2190 2.8104198e-07 -2212.7537 -2212.7537 -3583.8201 3583.8201 - 2200 1.1013371e-06 -2212.7542 -2212.7542 -3583.6202 3583.6202 - 2210 5.142773e-06 -2212.7567 -2212.7567 -3582.5954 3582.5954 - 2220 1.7258646e-05 -2212.7641 -2212.7641 -3578.8933 3578.8933 - 2230 4.1629526e-05 -2212.7811 -2212.7811 -3560.3605 3560.3605 - 2240 3.8236159e-05 -2212.7949 -2212.7949 -3537.9279 3537.9279 - 2250 4.7557101e-05 -2212.8146 -2212.8146 -3506.5649 3506.5649 - 2260 1.4588369e-05 -2212.8211 -2212.8211 -3509.694 3509.694 - 2270 1.2048725e-06 -2212.8254 -2212.8254 -3514.9749 3514.9749 - 2280 2.0197894e-06 -2212.8264 -2212.8264 -3522.4036 3522.4036 - 2290 3.652527e-07 -2212.827 -2212.827 -3532.1406 3532.1406 - 2300 6.1390556e-08 -2212.8271 -2212.8271 -3532.5602 3532.5602 - 2310 1.8866538e-07 -2212.8271 -2212.8271 -3533.9363 3533.9363 - 2320 2.8477002e-08 -2212.8272 -2212.8272 -3535.2053 3535.2053 - 2330 7.7057324e-09 -2212.8272 -2212.8272 -3535.3383 3535.3383 - 2333 1.2685829e-08 -2212.8272 -2212.8272 -3535.3704 3535.3704 -Loop time of 0.397548 on 1 procs for 183 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75354652 -2212.82721983 -2212.82722076 - Force two-norm initial, final = 1.06394 0.00990034 - Force max component initial, final = 0.242878 0.00107295 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 183 183 - -Pair time (%) = 0.277277 (69.7467) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0022943 (0.577113) -Outpt time (%) = 0.00202918 (0.510424) -Other time (%) = 0.115948 (29.1658) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2333 0 -2212.8272 -2212.8272 -3535.3704 3535.3704 - 2334 6.8366148e-16 -2212.8272 -2212.8272 -3535.3704 3535.3704 -Loop time of 0.00408602 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82722076 -2212.82722076 -2212.82722076 - Force two-norm initial, final = 0.00988001 0.00988001 - Force max component initial, final = 0.000993445 0.000993445 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.280437 (6863.32) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00231838 (56.7394) -Outpt time (%) = 0.00202918 (49.6616) -Other time (%) = -0.280698 (-6869.72) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2212.7786 -2212.7786 -3593.3769 3593.3769 - 2260 8.5752918e-10 -2212.7786 -2212.7786 -3593.3766 3593.3766 - 2270 9.401974e-09 -2212.7786 -2212.7786 -3593.3742 3593.3742 - 2280 4.5899857e-08 -2212.7787 -2212.7787 -3593.3636 3593.3636 - 2290 2.4649232e-07 -2212.7788 -2212.7788 -3593.3055 3593.3055 - 2300 9.65783e-07 -2212.7792 -2212.7792 -3593.0933 3593.0933 - 2310 4.5078205e-06 -2212.7814 -2212.7814 -3592.0094 3592.0094 - 2320 1.5066847e-05 -2212.7879 -2212.7879 -3588.1486 3588.1486 - 2330 3.5909556e-05 -2212.8028 -2212.8028 -3569.5943 3569.5943 - 2340 2.7917728e-05 -2212.8122 -2212.8122 -3548.4317 3548.4317 - 2350 2.4837963e-05 -2212.8206 -2212.8206 -3521.046 3521.046 - 2360 9.9290712e-06 -2212.8229 -2212.8229 -3519.8443 3519.8443 - 2370 8.0574594e-07 -2212.8261 -2212.8261 -3523.8084 3523.8084 - 2380 1.7755407e-06 -2212.8268 -2212.8268 -3529.1552 3529.1552 - 2390 2.4936458e-07 -2212.8272 -2212.8272 -3536.0557 3536.0557 - 2400 3.7531243e-08 -2212.8272 -2212.8272 -3536.5132 3536.5132 - 2410 1.1265956e-07 -2212.8272 -2212.8272 -3537.0297 3537.0297 - 2420 1.6615798e-08 -2212.8273 -2212.8273 -3537.2181 3537.2181 - 2421 2.0205702e-08 -2212.8273 -2212.8273 -3537.2407 3537.2407 -Loop time of 0.377889 on 1 procs for 171 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77863586 -2212.82726903 -2212.82727074 - Force two-norm initial, final = 0.996415 0.00886009 - Force max component initial, final = 0.226541 0.000845428 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 171 171 - -Pair time (%) = 0.259706 (68.7256) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00216269 (0.57231) -Outpt time (%) = 0.0018754 (0.496284) -Other time (%) = 0.114144 (30.2058) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2421 0 -2212.8273 -2212.8273 -3537.2407 3537.2407 - 2422 5.4081789e-16 -2212.8273 -2212.8273 -3537.2407 3537.2407 -Loop time of 0.00412297 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727074 -2212.82727074 -2212.82727074 - Force two-norm initial, final = 0.00878744 0.00878744 - Force max component initial, final = 0.000836093 0.000836093 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.262856 (6375.39) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00218654 (53.033) -Outpt time (%) = 0.0018754 (45.4866) -Other time (%) = -0.262794 (-6373.91) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2212.7581 -2212.7581 -3590.9886 3590.9886 - 2360 9.3909612e-10 -2212.7581 -2212.7581 -3590.9883 3590.9883 - 2370 1.02963e-08 -2212.7581 -2212.7581 -3590.9859 3590.9859 - 2380 5.0266401e-08 -2212.7582 -2212.7582 -3590.9754 3590.9754 - 2390 2.6995691e-07 -2212.7583 -2212.7583 -3590.9177 3590.9177 - 2400 1.0579302e-06 -2212.7588 -2212.7588 -3590.707 3590.707 - 2410 4.9432596e-06 -2212.7612 -2212.7612 -3589.6302 3589.6302 - 2420 1.6588795e-05 -2212.7684 -2212.7684 -3585.7891 3585.7891 - 2430 4.1312093e-05 -2212.7858 -2212.7858 -3567.2726 3567.2726 - 2440 4.0302435e-05 -2212.8 -2212.8 -3544.9176 3544.9176 - 2450 4.4523187e-05 -2212.8169 -2212.8169 -3510.2378 3510.2378 - 2460 1.1477592e-05 -2212.822 -2212.822 -3509.8875 3509.8875 - 2470 8.9812799e-07 -2212.8257 -2212.8257 -3516.7201 3516.7201 - 2480 2.5323514e-06 -2212.8266 -2212.8266 -3524.4334 3524.4334 - 2490 4.1973963e-08 -2212.827 -2212.827 -3541.3134 3541.3134 - 2500 9.7798731e-08 -2212.8271 -2212.8271 -3540.9361 3540.9361 - 2510 2.9748705e-07 -2212.8272 -2212.8272 -3538.891 3538.891 - 2520 1.752111e-09 -2212.8273 -2212.8273 -3538.8483 3538.8483 - 2526 1.247174e-08 -2212.8273 -2212.8273 -3538.7492 3538.7492 -Loop time of 0.392599 on 1 procs for 176 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75814094 -2212.82726108 -2212.82726209 - Force two-norm initial, final = 1.04273 0.00967745 - Force max component initial, final = 0.240655 0.00195758 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 176 176 - -Pair time (%) = 0.266872 (67.9757) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00216842 (0.552324) -Outpt time (%) = 0.00186658 (0.475442) -Other time (%) = 0.121692 (30.9966) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2526 0 -2212.8273 -2212.8273 -3538.7492 3538.7492 - 2530 1.1550099e-14 -2212.8273 -2212.8273 -3538.7492 3538.7492 - 2540 2.4919056e-13 -2212.8273 -2212.8273 -3538.7492 3538.7492 - 2550 1.949108e-12 -2212.8273 -2212.8273 -3538.7492 3538.7492 - 2560 9.1328762e-12 -2212.8273 -2212.8273 -3538.7491 3538.7491 - 2570 4.5793757e-11 -2212.8273 -2212.8273 -3538.7486 3538.7486 - 2580 1.8351832e-10 -2212.8273 -2212.8273 -3538.7465 3538.7465 - 2590 8.449263e-10 -2212.8273 -2212.8273 -3538.7367 3538.7367 -Loop time of 0.146371 on 1 procs for 64 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82726209 -2212.8272624 -2212.82726244 - Force two-norm initial, final = 0.0101524 0.00999691 - Force max component initial, final = 0.00221708 0.00217513 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 64 64 - -Pair time (%) = 0.365152 (249.47) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00298762 (2.04113) -Outpt time (%) = 0.00247216 (1.68897) -Other time (%) = -0.224241 (-153.2) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2209.2774 -2209.2774 -3063.4702 3063.4702 - 2110 9.0067121e-08 -2209.2775 -2209.2775 -3063.4836 3063.4836 - 2120 9.8739039e-07 -2209.278 -2209.278 -3063.6231 3063.6231 - 2130 4.8180103e-06 -2209.2804 -2209.2804 -3064.2305 3064.2305 - 2140 2.5804241e-05 -2209.2932 -2209.2932 -3067.5485 3067.5485 - 2150 0.00010011533 -2209.3388 -2209.3388 -3079.4455 3079.4455 - 2160 0.00044534038 -2209.5487 -2209.5487 -3135.3298 3135.3298 - 2170 0.0012811252 -2210.0635 -2210.0635 -3283.0563 3283.0563 - 2180 0.0019832676 -2210.8825 -2210.8825 -3533.2945 3533.2945 - 2190 6.5257606e-06 -2211.2771 -2211.2771 -3441.7992 3441.7992 - 2200 0.0001255202 -2211.3508 -2211.3508 -3493.6366 3493.6366 - 2210 0.00012360605 -2211.4444 -2211.4444 -3459.6091 3459.6091 - 2220 8.1424358e-06 -2211.4934 -2211.4934 -3465.8567 3465.8567 - 2230 1.6255625e-05 -2211.4778 -2211.4778 -3471.2573 3471.2573 - 2240 2.7114852e-06 -2211.4162 -2211.4162 -3471.0746 3471.0746 - 2250 1.9391594e-06 -2211.4157 -2211.4157 -3462.9815 3462.9815 - 2260 1.0728225e-07 -2211.4103 -2211.4103 -3459.996 3459.996 - 2270 8.0410845e-07 -2211.4106 -2211.4106 -3465.9134 3465.9134 - 2280 1.5263337e-06 -2211.4103 -2211.4103 -3467.2674 3467.2674 - 2290 4.3577935e-07 -2211.4108 -2211.4108 -3464.2084 3464.2084 - 2300 4.3988932e-08 -2211.4115 -2211.4115 -3460.9921 3460.9921 -Loop time of 0.456085 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2209.27744836 -2211.41151465 -2211.41153138 - Force two-norm initial, final = 10.2118 0.0842853 - Force max component initial, final = 6.13448 0.0464771 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.299119 (65.5841) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00249052 (0.546065) -Outpt time (%) = 0.00221395 (0.485426) -Other time (%) = 0.152261 (33.3845) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14236 ave 14236 max 14236 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14236 -Ave neighs/atom = 27.8591 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2211.4115 -2211.4115 -3460.9921 3460.9921 - 2310 6.1357838e-12 -2211.4115 -2211.4115 -3460.9922 3460.9922 - 2320 6.7269136e-11 -2211.4115 -2211.4115 -3460.9927 3460.9927 - 2330 3.2831677e-10 -2211.4115 -2211.4115 -3460.9952 3460.9952 - 2340 1.7606595e-09 -2211.4115 -2211.4115 -3461.0088 3461.0088 - 2350 6.8610004e-09 -2211.4115 -2211.4115 -3461.0581 3461.0581 - 2360 3.1172121e-08 -2211.4116 -2211.4116 -3461.304 3461.304 - 2370 9.3110618e-08 -2211.4116 -2211.4116 -3462.0989 3462.0989 - 2380 1.10249e-07 -2211.4118 -2211.4118 -3464.329 3464.329 - 2390 2.3404583e-07 -2211.4122 -2211.4122 -3462.7757 3462.7757 - 2400 6.3854813e-07 -2211.4144 -2211.4144 -3461.7021 3461.7021 - 2410 3.662572e-10 -2211.4161 -2211.4161 -3462.9382 3462.9382 - 2415 3.8575819e-09 -2211.4162 -2211.4162 -3463.1024 3463.1024 -Loop time of 0.268196 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.41153138 -2211.41615143 -2211.41617359 - Force two-norm initial, final = 0.0842853 0.00956962 - Force max component initial, final = 0.0464771 0.0017633 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.473541 (176.565) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00394392 (1.47054) -Outpt time (%) = 0.00333548 (1.24367) -Other time (%) = -0.212624 (-79.2794) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14242 ave 14242 max 14242 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14242 -Ave neighs/atom = 27.8708 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2212.7722 -2212.7722 -3589.4211 3589.4211 - 2260 9.1041372e-10 -2212.7722 -2212.7722 -3589.4209 3589.4209 - 2270 9.9818099e-09 -2212.7722 -2212.7722 -3589.4185 3589.4185 - 2280 4.873074e-08 -2212.7722 -2212.7722 -3589.408 3589.408 - 2290 2.6169996e-07 -2212.7723 -2212.7723 -3589.3509 3589.3509 - 2300 1.0254345e-06 -2212.7728 -2212.7728 -3589.1421 3589.1421 - 2310 4.7880467e-06 -2212.7751 -2212.7751 -3588.075 3588.075 - 2320 1.6024335e-05 -2212.782 -2212.782 -3584.2688 3584.2688 - 2330 3.888374e-05 -2212.7983 -2212.7983 -3565.9336 3565.9336 - 2340 3.4521065e-05 -2212.8103 -2212.8103 -3544.6661 3544.6661 - 2350 3.0056285e-05 -2212.8207 -2212.8207 -3514.1465 3514.1465 - 2360 6.9374042e-06 -2212.8244 -2212.8244 -3514.0377 3514.0377 - 2370 1.5643346e-06 -2212.8252 -2212.8252 -3518.0192 3518.0192 - 2380 2.3682612e-06 -2212.8262 -2212.8262 -3524.1021 3524.1021 - 2390 6.6862765e-07 -2212.8268 -2212.8268 -3533.6307 3533.6307 - 2400 6.655295e-08 -2212.8269 -2212.8269 -3533.3607 3533.3607 - 2410 3.249557e-07 -2212.8271 -2212.8271 -3533.5876 3533.5876 - 2420 5.7285421e-07 -2212.8273 -2212.8273 -3536.9187 3536.9187 - 2430 1.9165335e-08 -2212.8273 -2212.8273 -3537.7939 3537.7939 - 2431 2.3078329e-08 -2212.8273 -2212.8273 -3537.8243 3537.8243 -Loop time of 0.42395 on 1 procs for 181 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.7721717 -2212.82728832 -2212.82729008 - Force two-norm initial, final = 1.02668 0.00579851 - Force max component initial, final = 0.231587 0.000650075 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 181 181 - -Pair time (%) = 0.274416 (64.7284) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00225854 (0.532737) -Outpt time (%) = 0.0019536 (0.46081) -Other time (%) = 0.145322 (34.2781) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2431 0 -2212.8273 -2212.8273 -3537.8243 3537.8243 - 2432 2.3725792e-16 -2212.8273 -2212.8273 -3537.8243 3537.8243 -Loop time of 0.00468588 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82729008 -2212.82729008 -2212.82729008 - Force two-norm initial, final = 0.00582033 0.00582033 - Force max component initial, final = 0.000700972 0.000700972 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.277577 (5923.69) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228548 (48.7738) -Outpt time (%) = 0.0019536 (41.6913) -Other time (%) = -0.27713 (-5914.16) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2209.2468 -2209.2468 -3059.7841 3059.7841 - 2410 9.027398e-08 -2209.2468 -2209.2468 -3059.7975 3059.7975 - 2420 9.8965789e-07 -2209.2474 -2209.2474 -3059.9375 3059.9375 - 2430 4.8290699e-06 -2209.2497 -2209.2497 -3060.5472 3060.5472 - 2440 2.586332e-05 -2209.2625 -2209.2625 -3063.8773 3063.8773 - 2450 0.00010034273 -2209.3082 -2209.3082 -3075.8177 3075.8177 - 2460 0.00044631277 -2209.5186 -2209.5186 -3131.9019 3131.9019 - 2470 0.001283892 -2210.0343 -2210.0343 -3280.1595 3280.1595 - 2480 0.0019985584 -2210.8577 -2210.8577 -3532.509 3532.509 - 2490 6.5626923e-06 -2211.2564 -2211.2564 -3440.2879 3440.2879 - 2500 0.00012586037 -2211.3302 -2211.3302 -3492.9458 3492.9458 - 2510 0.00012624668 -2211.424 -2211.424 -3457.2287 3457.2287 - 2520 7.5956418e-06 -2211.4745 -2211.4745 -3463.508 3463.508 - 2530 1.1566923e-05 -2211.46 -2211.46 -3469.735 3469.735 - 2540 1.6952132e-06 -2211.4131 -2211.4131 -3469.5628 3469.5628 - 2550 1.0188388e-06 -2211.4128 -2211.4128 -3462.7827 3462.7827 - 2560 8.8472589e-07 -2211.4085 -2211.4085 -3457.1306 3457.1306 - 2570 3.1824868e-09 -2211.4101 -2211.4101 -3461.5546 3461.5546 - 2580 1.7442397e-07 -2211.4108 -2211.4108 -3464.723 3464.723 - 2590 3.3039833e-07 -2211.4134 -2211.4134 -3461.9028 3461.9028 - 2600 8.7819663e-08 -2211.4157 -2211.4157 -3462.1853 3462.1853 -Loop time of 0.476274 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2209.24677609 -2211.41571163 -2211.41571664 - Force two-norm initial, final = 10.2235 0.0322687 - Force max component initial, final = 6.14088 0.0175135 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.299321 (62.8464) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00252175 (0.529475) -Outpt time (%) = 0.00214982 (0.451383) -Other time (%) = 0.172281 (36.1727) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14234 ave 14234 max 14234 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14234 -Ave neighs/atom = 27.8552 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2211.4157 -2211.4157 -3462.1853 3462.1853 - 2610 8.9935276e-13 -2211.4157 -2211.4157 -3462.1853 3462.1853 - 2620 9.8600363e-12 -2211.4157 -2211.4157 -3462.1855 3462.1855 - 2630 4.8123998e-11 -2211.4157 -2211.4157 -3462.1864 3462.1864 - 2640 2.5810697e-10 -2211.4157 -2211.4157 -3462.1913 3462.1913 - 2650 1.0060187e-09 -2211.4157 -2211.4157 -3462.209 3462.209 - 2660 4.5819922e-09 -2211.4157 -2211.4157 -3462.297 3462.297 - 2670 1.3785993e-08 -2211.4157 -2211.4157 -3462.5791 3462.5791 - 2680 2.3072679e-08 -2211.4157 -2211.4157 -3463.3766 3463.3766 - 2690 5.3609989e-08 -2211.4157 -2211.4157 -3462.9195 3462.9195 - 2700 1.5645114e-07 -2211.4174 -2211.4174 -3462.64 3462.64 - 2705 2.1220631e-07 -2211.4203 -2211.4203 -3463.3095 3463.3095 -Loop time of 0.257281 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.41571664 -2211.41970302 -2211.42031534 - Force two-norm initial, final = 0.0322687 0.00670979 - Force max component initial, final = 0.0175135 0.00350172 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.45927 (178.509) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00388432 (1.50976) -Outpt time (%) = 0.00319934 (1.24352) -Other time (%) = -0.209073 (-81.2625) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14242 ave 14242 max 14242 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14242 -Ave neighs/atom = 27.8708 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2212.757 -2212.757 -3585.2519 3585.2519 - 2560 9.9347618e-10 -2212.757 -2212.757 -3585.2516 3585.2516 - 2570 1.0892523e-08 -2212.757 -2212.757 -3585.2493 3585.2493 - 2580 5.3177391e-08 -2212.757 -2212.757 -3585.2391 3585.2391 - 2590 2.85591e-07 -2212.7572 -2212.7572 -3585.1833 3585.1833 - 2600 1.1193333e-06 -2212.7577 -2212.7577 -3584.9792 3584.9792 - 2610 5.2306812e-06 -2212.7602 -2212.7602 -3583.933 3583.933 - 2620 1.7603187e-05 -2212.7678 -2212.7678 -3580.1584 3580.1584 - 2630 4.3183242e-05 -2212.7854 -2212.7854 -3561.2753 3561.2753 - 2640 3.8133743e-05 -2212.799 -2212.799 -3538.1932 3538.1932 - 2650 4.1149285e-05 -2212.8155 -2212.8155 -3506.2535 3506.2535 - 2660 1.3310006e-05 -2212.8145 -2212.8145 -3503.0661 3503.0661 - 2670 3.8149405e-06 -2212.8258 -2212.8258 -3517.8025 3517.8025 - 2680 2.0928766e-07 -2212.8261 -2212.8261 -3517.7391 3517.7391 - 2690 9.576827e-07 -2212.8266 -2212.8266 -3522.9733 3522.9733 - 2700 3.7551171e-09 -2212.8271 -2212.8271 -3532.3202 3532.3202 - 2710 3.9753492e-09 -2212.8272 -2212.8272 -3532.4925 3532.4925 - 2720 4.1935398e-08 -2212.8272 -2212.8272 -3532.9388 3532.9388 - 2730 1.2794468e-07 -2212.8272 -2212.8272 -3535.2036 3535.2036 -Loop time of 0.441448 on 1 procs for 180 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75701694 -2212.82723323 -2212.82724229 - Force two-norm initial, final = 1.07249 0.00960281 - Force max component initial, final = 0.264594 0.00140235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 180 180 - -Pair time (%) = 0.272219 (61.6651) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00227761 (0.515941) -Outpt time (%) = 0.0018332 (0.41527) -Other time (%) = 0.165118 (37.4037) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14240 ave 14240 max 14240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14240 -Ave neighs/atom = 27.8669 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2730 0 -2212.8272 -2212.8272 -3535.2036 3535.2036 - 2731 6.6353722e-16 -2212.8272 -2212.8272 -3535.2036 3535.2036 -Loop time of 0.00450492 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82724229 -2212.82724229 -2212.82724229 - Force two-norm initial, final = 0.00973351 0.00973351 - Force max component initial, final = 0.0016775 0.0016775 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.275387 (6113.04) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00230384 (51.1405) -Outpt time (%) = 0.0018332 (40.6933) -Other time (%) = -0.275019 (-6104.87) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2209.1641 -2209.1641 -3042.2297 3042.2297 - 2710 9.3495661e-08 -2209.1641 -2209.1641 -3042.2435 3042.2435 - 2720 1.0249738e-06 -2209.1647 -2209.1647 -3042.3882 3042.3882 - 2730 5.0013324e-06 -2209.1671 -2209.1671 -3043.0181 3043.0181 - 2740 2.678411e-05 -2209.1804 -2209.1804 -3046.4583 3046.4583 - 2750 0.00010388899 -2209.2277 -2209.2277 -3058.7903 3058.7903 - 2760 0.00046153979 -2209.4452 -2209.4452 -3116.6441 3116.6441 - 2770 0.0013228737 -2209.9755 -2209.9755 -3269.0666 3269.0666 - 2780 0.0020536839 -2210.8145 -2210.8145 -3528.4444 3528.4444 - 2790 6.6825543e-06 -2211.2218 -2211.2218 -3437.7397 3437.7397 - 2800 0.00012749854 -2211.2967 -2211.2967 -3491.4104 3491.4104 - 2810 0.00012740606 -2211.3945 -2211.3945 -3457.4622 3457.4622 - 2820 7.3609714e-06 -2211.4554 -2211.4554 -3464.0213 3464.0213 - 2830 1.1419427e-05 -2211.4476 -2211.4476 -3468.4882 3468.4882 - 2840 1.8129057e-06 -2211.415 -2211.415 -3468.1657 3468.1657 - 2850 1.1087009e-06 -2211.4147 -2211.4147 -3462.0458 3462.0458 - 2860 6.1514658e-08 -2211.411 -2211.411 -3460.0691 3460.0691 - 2870 3.7932743e-07 -2211.4117 -2211.4117 -3464.7043 3464.7043 - 2880 8.4629714e-07 -2211.4127 -2211.4127 -3465.9147 3465.9147 - 2890 2.2913587e-07 -2211.413 -2211.413 -3463.6307 3463.6307 - 2900 4.0095611e-08 -2211.4131 -2211.4131 -3463.54 3463.54 -Loop time of 0.499788 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2209.16405018 -2211.41306903 -2211.41308557 - Force two-norm initial, final = 10.4043 0.0210593 - Force max component initial, final = 6.30602 0.00815881 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.301313 (60.2881) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00252867 (0.505948) -Outpt time (%) = 0.00226903 (0.453998) -Other time (%) = 0.193678 (38.752) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14236 ave 14236 max 14236 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14236 -Ave neighs/atom = 27.8591 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2211.4131 -2211.4131 -3463.54 3463.54 - 2910 3.8305173e-13 -2211.4131 -2211.4131 -3463.54 3463.54 - 2920 4.1998877e-12 -2211.4131 -2211.4131 -3463.54 3463.54 - 2930 2.050539e-11 -2211.4131 -2211.4131 -3463.5396 3463.5396 - 2940 1.1017889e-10 -2211.4131 -2211.4131 -3463.5378 3463.5378 - 2950 4.3243978e-10 -2211.4131 -2211.4131 -3463.531 3463.531 - 2960 2.0407008e-09 -2211.4131 -2211.4131 -3463.4976 3463.4976 - 2970 7.1342074e-09 -2211.4131 -2211.4131 -3463.3926 3463.3926 - 2980 2.7682373e-08 -2211.4132 -2211.4132 -3463.093 3463.093 - 2990 9.2888868e-08 -2211.4136 -2211.4136 -3463.2241 3463.2241 - 3000 3.1200963e-07 -2211.4156 -2211.4156 -3463.2627 3463.2627 - 3003 3.7462749e-07 -2211.4174 -2211.4174 -3462.9093 3462.9093 -Loop time of 0.264972 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.41308557 -2211.41674311 -2211.41742768 - Force two-norm initial, final = 0.0210593 0.00734388 - Force max component initial, final = 0.00815881 0.00280677 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.458359 (172.984) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0038538 (1.45442) -Outpt time (%) = 0.00329328 (1.24288) -Other time (%) = -0.200534 (-75.6811) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14242 ave 14242 max 14242 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14242 -Ave neighs/atom = 27.8708 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2212.7602 -2212.7602 -3583.5856 3583.5856 - 2860 9.0878635e-10 -2212.7602 -2212.7602 -3583.5853 3583.5853 - 2870 9.9639759e-09 -2212.7602 -2212.7602 -3583.583 3583.583 - 2880 4.8643735e-08 -2212.7602 -2212.7602 -3583.5728 3583.5728 - 2890 2.6123716e-07 -2212.7604 -2212.7604 -3583.5167 3583.5167 - 2900 1.0236332e-06 -2212.7608 -2212.7608 -3583.312 3583.312 - 2910 4.7810943e-06 -2212.7631 -2212.7631 -3582.2664 3582.2664 - 2920 1.6004174e-05 -2212.7701 -2212.7701 -3578.5456 3578.5456 - 2930 3.9742508e-05 -2212.787 -2212.787 -3560.753 3560.753 - 2940 3.9005824e-05 -2212.8007 -2212.8007 -3539.232 3539.232 - 2950 4.2394488e-05 -2212.817 -2212.817 -3506.2515 3506.2515 - 2960 1.0903904e-05 -2212.8222 -2212.8222 -3508.7341 3508.7341 - 2970 7.9210885e-07 -2212.8258 -2212.8258 -3515.6417 3515.6417 - 2980 2.0200403e-06 -2212.8266 -2212.8266 -3522.7814 3522.7814 - 2990 8.6750337e-08 -2212.827 -2212.827 -3536.5601 3536.5601 - 3000 4.2234653e-08 -2212.8271 -2212.8271 -3537.5014 3537.5014 - 3010 1.6124156e-07 -2212.8272 -2212.8272 -3537.0431 3537.0431 - 3018 9.816697e-09 -2212.8273 -2212.8273 -3536.5194 3536.5194 -Loop time of 0.435938 on 1 procs for 168 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.76019425 -2212.82725953 -2212.82726079 - Force two-norm initial, final = 1.02576 0.00859213 - Force max component initial, final = 0.227789 0.000860338 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 168 168 - -Pair time (%) = 0.255414 (58.5896) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00214195 (0.491344) -Outpt time (%) = 0.00167322 (0.383821) -Other time (%) = 0.176708 (40.5352) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3018 0 -2212.8273 -2212.8273 -3536.5194 3536.5194 - 3019 5.1961003e-16 -2212.8273 -2212.8273 -3536.5194 3536.5194 -Loop time of 0.00472689 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82726079 -2212.82726079 -2212.82726079 - Force two-norm initial, final = 0.00861342 0.00861342 - Force max component initial, final = 0.000859006 0.000859006 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.258605 (5470.94) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00216603 (45.8237) -Outpt time (%) = 0.00167322 (35.398) -Other time (%) = -0.257717 (-5452.16) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2209.4461 -2209.4461 -3095.9455 3095.9455 - 3010 8.1261481e-08 -2209.4462 -2209.4462 -3095.9576 3095.9576 - 3020 8.908636e-07 -2209.4467 -2209.4467 -3096.0841 3096.0841 - 3030 4.3471775e-06 -2209.4488 -2209.4488 -3096.6348 3096.6348 - 3040 2.3287655e-05 -2209.4603 -2209.4603 -3099.6434 3099.6434 - 3050 9.0423375e-05 -2209.5015 -2209.5015 -3110.4397 3110.4397 - 3060 0.00040379235 -2209.6922 -2209.6922 -3161.3418 3161.3418 - 3070 0.0011756897 -2210.1685 -2210.1685 -3297.4165 3297.4165 - 3080 0.0019028122 -2210.9629 -2210.9629 -3531.9216 3531.9216 - 3090 6.2137419e-06 -2211.3429 -2211.3429 -3443.7797 3443.7797 - 3100 0.00012068499 -2211.4141 -2211.4141 -3493.5598 3493.5598 - 3110 0.00011788007 -2211.5046 -2211.5046 -3461.828 3461.828 - 3120 8.2324007e-06 -2211.5473 -2211.5473 -3467.6533 3467.6533 - 3130 1.674278e-05 -2211.5256 -2211.5256 -3472.8796 3472.8796 - 3140 2.7916007e-06 -2211.4382 -2211.4382 -3471.9168 3471.9168 - 3150 2.0061065e-06 -2211.4354 -2211.4354 -3463.3969 3463.3969 - 3160 1.1132457e-07 -2211.4243 -2211.4243 -3460.3027 3460.3027 - 3170 7.9501587e-07 -2211.4224 -2211.4224 -3466.2137 3466.2137 - 3180 1.5693447e-06 -2211.4157 -2211.4157 -3467.5643 3467.5643 - 3190 4.5073873e-07 -2211.4159 -2211.4159 -3464.4349 3464.4349 - 3200 4.5605608e-08 -2211.4159 -2211.4159 -3461.1485 3461.1485 -Loop time of 0.531252 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2209.44612981 -2211.41591394 -2211.41592602 - Force two-norm initial, final = 9.69974 0.0858341 - Force max component initial, final = 5.72119 0.047264 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.300814 (56.6236) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00256991 (0.483747) -Outpt time (%) = 0.00208426 (0.392329) -Other time (%) = 0.225784 (42.5003) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14236 ave 14236 max 14236 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14236 -Ave neighs/atom = 27.8591 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3200 0 -2211.4159 -2211.4159 -3461.1485 3461.1485 - 3210 6.3633514e-12 -2211.4159 -2211.4159 -3461.1485 3461.1485 - 3220 6.9764074e-11 -2211.4159 -2211.4159 -3461.1491 3461.1491 - 3230 3.4049413e-10 -2211.4159 -2211.4159 -3461.1516 3461.1516 - 3240 1.8259761e-09 -2211.4159 -2211.4159 -3461.1654 3461.1654 - 3250 7.1157226e-09 -2211.4159 -2211.4159 -3461.2154 3461.2154 - 3260 3.2334024e-08 -2211.4159 -2211.4159 -3461.465 3461.465 - 3270 9.6643573e-08 -2211.416 -2211.416 -3462.2715 3462.2715 - 3280 1.1522968e-07 -2211.416 -2211.416 -3464.531 3464.531 - 3290 2.436077e-07 -2211.416 -2211.416 -3462.9343 3462.9343 - 3300 6.6523309e-07 -2211.4164 -2211.4164 -3461.7677 3461.7677 - 3310 3.9228965e-10 -2211.4171 -2211.4171 -3462.9868 3462.9868 - 3315 4.1235142e-09 -2211.4172 -2211.4172 -3463.1569 3463.1569 -Loop time of 0.313808 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.41592602 -2211.41716658 -2211.41718539 - Force two-norm initial, final = 0.0858341 0.00985993 - Force max component initial, final = 0.047264 0.00176473 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.47555 (151.542) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00405979 (1.29372) -Outpt time (%) = 0.00321102 (1.02324) -Other time (%) = -0.169013 (-53.8586) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14242 ave 14242 max 14242 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14242 -Ave neighs/atom = 27.8708 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2212.7843 -2212.7843 -3595.2514 3595.2514 - 2460 8.5183106e-10 -2212.7843 -2212.7843 -3595.2512 3595.2512 - 2470 9.3395002e-09 -2212.7844 -2212.7844 -3595.2488 3595.2488 - 2480 4.5594855e-08 -2212.7844 -2212.7844 -3595.2386 3595.2386 - 2490 2.4485455e-07 -2212.7845 -2212.7845 -3595.1822 3595.1822 - 2500 9.5935967e-07 -2212.7849 -2212.7849 -3594.9762 3594.9762 - 2510 4.477836e-06 -2212.7871 -2212.7871 -3593.9243 3593.9243 - 2520 1.4961607e-05 -2212.7936 -2212.7936 -3590.1803 3590.1803 - 2530 3.5496467e-05 -2212.8084 -2212.8084 -3572.2591 3572.2591 - 2540 2.5631025e-05 -2212.8169 -2212.8169 -3552.706 3552.706 - 2550 1.9884537e-05 -2212.8226 -2212.8226 -3529.3403 3529.3403 - 2560 9.2947192e-06 -2212.8231 -2212.8231 -3526.0053 3526.0053 - 2570 6.9140458e-07 -2212.8262 -2212.8262 -3528.8317 3528.8317 - 2580 1.3513093e-06 -2212.8269 -2212.8269 -3532.3881 3532.3881 - 2590 5.4419317e-08 -2212.8272 -2212.8272 -3538.7396 3538.7396 - 2600 3.394569e-08 -2212.8273 -2212.8273 -3539.7127 3539.7127 - 2610 8.2312576e-08 -2212.8273 -2212.8273 -3538.9121 3538.9121 - 2620 1.1207289e-08 -2212.8273 -2212.8273 -3538.3012 3538.3012 -Loop time of 0.472719 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.78434679 -2212.8272881 -2212.82728957 - Force two-norm initial, final = 0.993099 0.00850767 - Force max component initial, final = 0.219189 0.00125433 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.258832 (54.7539) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00226498 (0.479138) -Outpt time (%) = 0.00174093 (0.36828) -Other time (%) = 0.209881 (44.3987) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2620 0 -2212.8273 -2212.8273 -3538.3012 3538.3012 - 2621 5.1311696e-16 -2212.8273 -2212.8273 -3538.3012 3538.3012 -Loop time of 0.00509191 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728957 -2212.82728957 -2212.82728957 - Force two-norm initial, final = 0.00855943 0.00855943 - Force max component initial, final = 0.00125025 0.00125025 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.262024 (5145.9) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228977 (44.9689) -Outpt time (%) = 0.00174093 (34.1902) -Other time (%) = -0.260963 (-5125.06) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2212.7569 -2212.7569 -3576.0451 3576.0451 - 2710 9.7188068e-10 -2212.7569 -2212.7569 -3576.0448 3576.0448 - 2720 1.0655727e-08 -2212.7569 -2212.7569 -3576.0423 3576.0423 - 2730 5.2020408e-08 -2212.7569 -2212.7569 -3576.0313 3576.0313 - 2740 2.7935936e-07 -2212.7571 -2212.7571 -3575.9708 3575.9708 - 2750 1.0944557e-06 -2212.7576 -2212.7576 -3575.75 3575.75 - 2760 5.1075637e-06 -2212.76 -2212.76 -3574.6212 3574.6212 - 2770 1.7028743e-05 -2212.7675 -2212.7675 -3570.5953 3570.5953 - 2780 4.0679004e-05 -2212.785 -2212.785 -3551.2495 3551.2495 - 2790 3.9470732e-05 -2212.799 -2212.799 -3527.7597 3527.7597 - 2800 4.8517836e-05 -2212.8172 -2212.8172 -3502.3963 3502.3963 - 2810 8.7285573e-06 -2212.8241 -2212.8241 -3514.6913 3514.6913 - 2820 9.8939597e-07 -2212.8256 -2212.8256 -3517.317 3517.317 - 2830 1.8116437e-06 -2212.8264 -2212.8264 -3522.5611 3522.5611 - 2840 2.7149667e-07 -2212.8269 -2212.8269 -3531.9314 3531.9314 - 2850 4.3695263e-08 -2212.8271 -2212.8271 -3532.9231 3532.9231 - 2860 1.6559846e-07 -2212.8271 -2212.8271 -3533.7939 3533.7939 - 2870 2.8425824e-07 -2212.8272 -2212.8272 -3536.1616 3536.1616 - 2874 3.9903523e-08 -2212.8273 -2212.8273 -3536.1954 3536.1954 -Loop time of 0.495231 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75691608 -2212.82725719 -2212.82726209 - Force two-norm initial, final = 1.06077 0.00846157 - Force max component initial, final = 0.264354 0.000819038 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.264313 (53.3716) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00223708 (0.451725) -Outpt time (%) = 0.00192595 (0.388898) -Other time (%) = 0.226755 (45.7878) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2874 0 -2212.8273 -2212.8273 -3536.1954 3536.1954 - 2875 5.0194754e-16 -2212.8273 -2212.8273 -3536.1954 3536.1954 -Loop time of 0.00517392 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82726209 -2212.82726209 -2212.82726209 - Force two-norm initial, final = 0.00846576 0.00846576 - Force max component initial, final = 0.000818597 0.000818597 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.267508 (5170.31) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00226092 (43.6984) -Outpt time (%) = 0.00192595 (37.2241) -Other time (%) = -0.266521 (-5151.23) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2950 0 -2212.776 -2212.776 -3598.3431 3598.3431 - 2960 8.8762323e-10 -2212.776 -2212.776 -3598.3429 3598.3429 - 2970 9.731925e-09 -2212.776 -2212.776 -3598.3405 3598.3405 - 2980 4.7510618e-08 -2212.776 -2212.776 -3598.33 3598.33 - 2990 2.5514165e-07 -2212.7762 -2212.7762 -3598.2726 3598.2726 - 3000 9.9965191e-07 -2212.7766 -2212.7766 -3598.0629 3598.0629 - 3010 4.6655048e-06 -2212.7789 -2212.7789 -3596.9913 3596.9913 - 3020 1.5579348e-05 -2212.7856 -2212.7856 -3593.1718 3593.1718 - 3030 3.6638909e-05 -2212.8011 -2212.8011 -3574.8621 3574.8621 - 3040 2.887574e-05 -2212.8109 -2212.8109 -3554.7553 3554.7553 - 3050 3.0677791e-05 -2212.8214 -2212.8214 -3531.3628 3531.3628 - 3060 1.1181293e-05 -2212.8227 -2212.8227 -3524.6183 3524.6183 - 3070 6.842464e-07 -2212.8262 -2212.8262 -3529.3546 3529.3546 - 3080 1.3419575e-06 -2212.8269 -2212.8269 -3532.5419 3532.5419 - 3090 7.1418657e-08 -2212.8272 -2212.8272 -3537.9361 3537.9361 - 3100 2.8169056e-08 -2212.8272 -2212.8272 -3538.9238 3538.9238 - 3110 7.5142637e-08 -2212.8273 -2212.8273 -3538.5997 3538.5997 - 3117 4.4031689e-09 -2212.8273 -2212.8273 -3538.0896 3538.0896 -Loop time of 0.492959 on 1 procs for 167 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77601704 -2212.82728707 -2212.82728788 - Force two-norm initial, final = 1.01375 0.00815424 - Force max component initial, final = 0.227712 0.000986795 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 167 167 - -Pair time (%) = 0.25331 (51.3856) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00214624 (0.43538) -Outpt time (%) = 0.00186706 (0.378745) -Other time (%) = 0.235636 (47.8002) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3117 0 -2212.8273 -2212.8273 -3538.0896 3538.0896 - 3118 4.8497707e-16 -2212.8273 -2212.8273 -3538.0896 3538.0896 -Loop time of 0.00528216 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728788 -2212.82728788 -2212.82728788 - Force two-norm initial, final = 0.00832142 0.00832142 - Force max component initial, final = 0.00115855 0.00115855 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.256483 (4855.64) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00217128 (41.1058) -Outpt time (%) = 0.00186706 (35.3464) -Other time (%) = -0.255239 (-4832.09) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 -Loop time of 47.8075 on 1 procs for 22 steps with 511 atoms - -TAD stats: - NEB time (%) = 13.7634 (28.7893) - Dynamics time (%) = 0 (0) - Quench time (%) = 0 (0) - Comm time (%) = 0 (0) - Output time (%) = 0 (0) - Other time (%) = 34.044 (71.2107) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14250 ave 14250 max 14250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14250 -Ave neighs/atom = 27.8865 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/tad/log.tad.2.28Mar11.linux.3 b/examples/tad/log.tad.2.28Mar11.linux.3 deleted file mode 100644 index c37cca0a1f..0000000000 --- a/examples/tad/log.tad.2.28Mar11.linux.3 +++ /dev/null @@ -1,2868 +0,0 @@ -LAMMPS (27 Mar 2011) -Processor partition = 2 -# temperature accelerated dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperatures -variable tlo equal 1800.0 -variable thi equal 2400.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create ${thi} 5287286 mom yes rot yes dist gaussian -velocity all create 2400 5287286 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nve -fix 2 all langevin ${thi} ${thi} 0.1 48278 -fix 2 all langevin 2400 ${thi} 0.1 48278 -fix 2 all langevin 2400 2400 0.1 48278 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.02216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 2397.3877 -2211.666 0 -2053.6238 16437.395 - 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 - 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 - 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 - 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 - 50 1355.5121 -2075.899 0 -1986.54 15232.765 - 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 - 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 - 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 - 90 1856.846 -2074.3867 0 -1951.9784 14679.213 - 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 - 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 - 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 - 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 - 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 - 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 - 160 2250.38 -2061.9776 0 -1913.6265 14775.208 - 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 - 180 2133.2342 -2054.0585 0 -1913.43 14703.698 - 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 - 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 - 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 - 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 - 230 2236.7528 -2050.463 0 -1903.0103 15555.164 - 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 - 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 - 260 2315.568 -2051.1362 0 -1898.4877 16359.564 - 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 - 280 2309.251 -2049.7917 0 -1897.5597 14754.994 - 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 - 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 - 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 - 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 - 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 - 340 2310.4682 -2042.508 0 -1890.1957 16597.877 - 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 - 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 - 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 - 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 - 390 2241.238 -2035.6191 0 -1887.8707 16413.388 - 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 - 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 - 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 - 430 2419.621 -2039.4524 0 -1879.9446 17277.841 - 440 2400.3962 -2036.392 0 -1878.1515 17353.749 - 450 2400.084 -2034.8541 0 -1876.6341 17301.395 - 460 2443.232 -2038.2591 0 -1877.1947 15880.125 - 470 2399.563 -2032.3026 0 -1874.117 14524.504 - 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 - 490 2257.134 -2030.7105 0 -1881.9142 13267.538 - 500 2303.4365 -2033.254 0 -1881.4053 13303.626 - 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 - 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 - 530 2244.3528 -2036.563 0 -1888.6093 13611.835 - 540 2289.2186 -2033.577 0 -1882.6656 14593.524 - 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 - 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 - 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 - 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 - 590 2483.692 -2034.8435 0 -1871.1118 16533.816 - 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 - 610 2369.1226 -2030.2599 0 -1874.081 15171.807 - 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 - 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 - 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 - 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 - 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 - 670 2379.955 -2030.0505 0 -1873.1575 15633.06 - 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 - 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 - 700 2475.846 -2034.693 0 -1871.4786 18851.309 - 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 - 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 - 730 2435.1585 -2037.6942 0 -1877.162 16882.364 - 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 - 750 2326.452 -2029.9922 0 -1876.6263 16117.229 - 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 - 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 - 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 - 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 - 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 - 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 - 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 - 830 2323.0047 -2033.1056 0 -1879.967 17703.971 - 840 2498.7372 -2040.984 0 -1876.2606 17876.907 - 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 - 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 - 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 - 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 - 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 - 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 - 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 - 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 - 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 - 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 - 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 - 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 - 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 - 980 2477.0203 -2028.29 0 -1864.9982 14789.439 - 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 - 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 -Loop time of 4.15605 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 4.02438 (96.8318) -Neigh time (%) = 0.0548184 (1.319) -Comm time (%) = 0.0144262 (0.347114) -Outpt time (%) = 0.00140834 (0.0338865) -Other time (%) = 0.0610187 (1.46819) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1021 ave 1021 max 1021 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 13046 ave 13046 max 13046 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13046 -Ave neighs/atom = 25.5303 -Neighbor list builds = 56 -Dangerous builds = 0 - -# Eliminate COM motion -velocity all zero linear - -# only output atoms near vacancy - -compute coord all coord/atom $r -compute coord all coord/atom 2.835 -dump events all custom 1 dump.prd id type x y z -dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute event all event/displace 1.0 - -unfix 1 -unfix 2 -fix 1 all nvt temp ${thi} ${thi} 0.1 -fix 1 all nvt temp 2400 ${thi} 0.1 -fix 1 all nvt temp 2400 2400 0.1 - -# tad nsteps nevent tlo thi delta_conf tmax compute -# [min etol ftol niter neval] -# [neb etol_neb ftol_neb n1steps n2steps nevery] -# [min_style min_style] -# [neb_style min_style] -# [neb_log logfile] - -tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb -Memory usage per processor = 4.42542 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 - 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 - 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 - 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 -Loop time of 0.0958531 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.94753371 -2213.26863148 -2213.28029768 - Force two-norm initial, final = 70.3784 0.377272 - Force max component initial, final = 5.75308 0.037084 - Final line search alpha, max atom move = 0.0625 0.00231775 - Iterations, force evaluations = 22 50 - -Pair time (%) = 0.0917189 (95.687) -Neigh time (%) = 0.00187016 (1.95106) -Comm time (%) = 0.000709295 (0.739982) -Outpt time (%) = 0.000208139 (0.217144) -Other time (%) = 0.00134659 (1.40485) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 2 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 - 1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654 - 1170 5.4924821e-09 -2210.3277 -2210.3277 -2894.16 2894.16 - 1180 2.6823133e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364 - 1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072 - 1200 5.6941398e-07 -2210.3281 -2210.3281 -2893.536 2893.536 - 1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444 - 1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466 - 1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405 - 1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077 - 1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238 - 1260 7.8610016e-06 -2210.3556 -2210.3556 -2950.2635 2950.2635 - 1270 3.103334e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128 - 1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994 - 1290 3.2733192e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865 - 1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904 - 1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686 - 1320 1.2250414e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221 - 1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733 - 1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275 - 1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624 -Loop time of 0.342435 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.32771293 -2210.37997743 -2210.37935652 - Force two-norm initial, final = 0.761559 0.223978 - Force max component initial, final = 0.141109 0.115869 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.306291 (89.4449) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00255966 (0.747489) -Outpt time (%) = 0.00222898 (0.650919) -Other time (%) = 0.0313556 (9.15667) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624 - 1360 4.3328897e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621 - 1370 4.7501888e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594 - 1380 2.3179453e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476 - 1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827 - 1400 4.8191865e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472 - 1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734 - 1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038 - 1430 3.5192588e-07 -2210.38 -2210.38 -2884.9637 2884.9637 - 1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413 - 1450 3.4131705e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337 - 1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776 - 1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585 - 1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841 - 1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409 - 1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758 - 1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871 -Loop time of 0.273327 on 1 procs for 160 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.37935652 -2210.37998812 -2210.37999469 - Force two-norm initial, final = 0.223978 0.00662292 - Force max component initial, final = 0.115869 0.00339832 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 160 160 - -Pair time (%) = 0.553116 (202.364) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0045836 (1.67697) -Outpt time (%) = 0.00386 (1.41223) -Other time (%) = -0.288233 (-105.454) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254 - 1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251 - 1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 - 1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 - 1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 - 1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687 - 1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209 - 1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889 - 1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784 - 1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143 - 1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397 - 1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793 - 1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535 - 1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317 - 1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522 - 1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 -Loop time of 0.284381 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.3373777 -2213.33737924 - Force two-norm initial, final = 0.469509 0.00806101 - Force max component initial, final = 0.0569166 0.00101257 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.242888 (85.4092) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00208926 (0.73467) -Outpt time (%) = 0.0017879 (0.628699) -Other time (%) = 0.0376163 (13.2274) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 - 1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875 -Loop time of 0.00381088 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737924 -2213.33737924 -2213.33737924 - Force two-norm initial, final = 0.00806101 0.00806101 - Force max component initial, final = 0.00101257 0.00101257 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.245931 (6453.38) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00211334 (55.4555) -Outpt time (%) = 0.0017879 (46.9157) -Other time (%) = -0.246021 (-6455.75) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 - 1960 1.5298966e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341 - 1970 1.6774528e-09 -2210.3201 -2210.3201 -2984.637 2984.637 - 1980 8.191603e-09 -2210.3201 -2210.3201 -2984.6497 2984.6497 - 1990 4.4043301e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196 - 2000 1.7366997e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736 - 2010 8.297322e-07 -2210.3206 -2210.3206 -2986.245 2986.245 - 2020 3.1280964e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143 - 2030 1.0321816e-05 -2210.3256 -2210.3256 -3001.3548 3001.3548 - 2040 2.357197e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566 - 2050 6.5744998e-08 -2210.352 -2210.352 -2977.6133 2977.6133 - 2060 5.679337e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595 - 2070 1.7533511e-06 -2210.3578 -2210.3578 -2960.0546 2960.0546 - 2080 6.3990688e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118 - 2090 1.2071724e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833 - 2100 5.3510699e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078 - 2110 3.1027511e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323 - 2120 3.8245441e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031 - 2130 1.6048234e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563 - 2140 8.3390839e-08 -2210.3662 -2210.3662 -2927.144 2927.144 - 2150 1.1404808e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368 -Loop time of 0.352986 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.32008704 -2210.36646754 -2210.36646754 - Force two-norm initial, final = 0.420868 0.0176185 - Force max component initial, final = 0.164469 0.00364235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.308185 (87.3079) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0025475 (0.721701) -Outpt time (%) = 0.00225759 (0.639568) -Other time (%) = 0.0399961 (11.3308) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14222 ave 14222 max 14222 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14222 -Ave neighs/atom = 27.8317 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368 - 2160 2.6810821e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368 - 2170 2.9399041e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367 - 2180 1.4362194e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367 - 2190 7.7377017e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363 - 2200 3.0758218e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347 - 2210 1.5285848e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267 - 2220 6.9065411e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925 - 2230 5.2984383e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599 - 2240 9.1976986e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703 - 2250 1.8852591e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062 - 2260 8.4849735e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636 - 2263 2.8403341e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108 -Loop time of 0.204397 on 1 procs for 113 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.36646754 -2210.36667402 -2210.36667448 - Force two-norm initial, final = 0.0176185 0.00939525 - Force max component initial, final = 0.00364235 0.00201016 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 113 113 - -Pair time (%) = 0.483943 (236.766) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00397134 (1.94295) -Outpt time (%) = 0.00348854 (1.70675) -Other time (%) = -0.287005 (-140.416) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623 - 2360 2.4136667e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623 - 2370 2.6463453e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624 - 2380 1.2919181e-08 -2213.3235 -2213.3235 -3384.2627 3384.2627 - 2390 6.9375323e-08 -2213.3235 -2213.3235 -3384.2643 3384.2643 - 2400 2.7177454e-07 -2213.3236 -2213.3236 -3384.2698 3384.2698 - 2410 1.2674865e-06 -2213.3242 -2213.3242 -3384.2943 3384.2943 - 2420 4.2353126e-06 -2213.326 -2213.326 -3384.3357 3384.3357 - 2430 1.0918156e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338 - 2440 1.1142884e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492 - 2450 5.3493768e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646 - 2460 3.8701101e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529 - 2470 6.3677821e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689 - 2480 5.6946741e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752 - 2490 1.3585e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484 - 2500 1.4404819e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376 - 2510 5.0415102e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787 - 2520 8.3323661e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002 - 2527 1.1571819e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143 -Loop time of 0.317994 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32344576 -2213.33738416 -2213.33738484 - Force two-norm initial, final = 0.528633 0.00481446 - Force max component initial, final = 0.0645648 0.000839477 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.259034 (81.4588) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00227404 (0.71512) -Outpt time (%) = 0.00196147 (0.616826) -Other time (%) = 0.0547242 (17.2092) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2530 1.461046e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2540 4.3853445e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2550 3.7656964e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2560 1.7392824e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2570 9.0265585e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2580 3.5138669e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142 - 2584 6.5583557e-11 -2213.3374 -2213.3374 -3383.414 3383.414 -Loop time of 0.105243 on 1 procs for 57 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738484 -2213.33738487 -2213.33738488 - Force two-norm initial, final = 0.00481446 0.00469678 - Force max component initial, final = 0.000839477 0.000834097 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 57 57 - -Pair time (%) = 0.343805 (326.677) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0029974 (2.84807) -Outpt time (%) = 0.00260758 (2.47768) -Other time (%) = -0.244167 (-232.003) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 - 2810 5.8798631e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684 - 2820 6.4472507e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673 - 2830 3.1492006e-08 -2210.2792 -2210.2792 -2897.8628 2897.8628 - 2840 1.6951859e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377 - 2850 6.7193658e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461 - 2860 3.2821352e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741 - 2870 1.3585261e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205 - 2880 4.5479354e-05 -2210.3028 -2210.3028 -2886.963 2886.963 - 2890 4.8228068e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603 - 2900 4.8688085e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748 - 2910 2.1476454e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476 - 2920 3.3235415e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434 - 2930 8.7216515e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658 - 2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084 - 2950 5.4237764e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897 - 2960 1.1053916e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001 - 2970 4.2797501e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886 - 2980 4.952366e-07 -2210.3652 -2210.3652 -2896.735 2896.735 - 2990 1.4667392e-06 -2210.366 -2210.366 -2898.7478 2898.7478 - 3000 2.0477085e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784 -Loop time of 0.371146 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.27913224 -2210.36659674 -2210.36659674 - Force two-norm initial, final = 0.825083 0.0135736 - Force max component initial, final = 0.110945 0.00166236 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.309733 (83.4531) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00252056 (0.679129) -Outpt time (%) = 0.00236082 (0.63609) -Other time (%) = 0.0565317 (15.2317) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784 - 3010 1.5913469e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784 - 3020 1.7449697e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 - 3030 8.5246065e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 - 3040 4.5926457e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787 - 3050 1.8254823e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795 - 3060 9.0686205e-10 -2210.3666 -2210.3666 -2901.584 2901.584 - 3070 4.0615759e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008 - 3080 2.6210723e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047 - 3090 5.7025661e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006 - 3100 1.3012628e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849 - 3105 4.2214238e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252 -Loop time of 0.198343 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.36659674 -2210.3667094 -2210.36671018 - Force two-norm initial, final = 0.0135736 0.00748907 - Force max component initial, final = 0.00166236 0.000944124 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.473441 (238.698) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00384712 (1.93963) -Outpt time (%) = 0.00347471 (1.75187) -Other time (%) = -0.28242 (-142.39) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2213.2899 -2213.2899 -3385.937 3385.937 - 1660 1.6514742e-10 -2213.2899 -2213.2899 -3385.937 3385.937 - 1670 1.8107911e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 - 1680 8.8429266e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 - 1690 4.7562721e-08 -2213.2899 -2213.2899 -3385.933 3385.933 - 1700 1.875695e-07 -2213.29 -2213.29 -3385.9211 3385.9211 - 1710 9.0194482e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 - 1720 3.4130694e-06 -2213.2919 -2213.2919 -3385.6613 3385.6613 - 1730 1.5458203e-05 -2213.2983 -2213.2983 -3384.9513 3384.9513 - 1740 3.2718002e-05 -2213.3117 -2213.3117 -3385.2967 3385.2967 - 1750 4.2259541e-05 -2213.3305 -2213.3305 -3384.3635 3384.3635 - 1760 8.0694276e-07 -2213.3354 -2213.3354 -3383.3067 3383.3067 - 1770 3.5713925e-07 -2213.3359 -2213.3359 -3383.6245 3383.6245 - 1780 1.3395549e-06 -2213.3366 -2213.3366 -3383.6602 3383.6602 - 1790 4.2564211e-08 -2213.3372 -2213.3372 -3383.3519 3383.3519 - 1800 1.8883478e-08 -2213.3373 -2213.3373 -3383.5519 3383.5519 - 1810 1.1196663e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368 - 1820 1.0030553e-07 -2213.3374 -2213.3374 -3383.4809 3383.4809 - 1824 5.4149631e-09 -2213.3374 -2213.3374 -3383.4061 3383.4061 -Loop time of 0.326903 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2898737 -2213.33737885 -2213.33737963 - Force two-norm initial, final = 0.437271 0.00494911 - Force max component initial, final = 0.0416374 0.000430705 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.254989 (78.0014) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00231504 (0.708174) -Outpt time (%) = 0.00197053 (0.602787) -Other time (%) = 0.0676286 (20.6877) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1824 0 -2213.3374 -2213.3374 -3383.4061 3383.4061 - 1825 1.7154617e-16 -2213.3374 -2213.3374 -3383.4061 3383.4061 -Loop time of 0.00378513 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737963 -2213.33737963 -2213.33737963 - Force two-norm initial, final = 0.00494911 0.00494911 - Force max component initial, final = 0.000430705 0.000430705 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.258049 (6817.44) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00234079 (61.8418) -Outpt time (%) = 0.00197053 (52.0597) -Other time (%) = -0.258575 (-6831.34) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.3036 -2213.3036 -3387.8693 3387.8693 - 1760 2.0392855e-10 -2213.3036 -2213.3036 -3387.8693 3387.8693 - 1770 2.2358989e-09 -2213.3036 -2213.3036 -3387.8691 3387.8691 - 1780 1.091602e-08 -2213.3036 -2213.3036 -3387.8687 3387.8687 - 1790 5.8635183e-08 -2213.3036 -2213.3036 -3387.8659 3387.8659 - 1800 2.299593e-07 -2213.3037 -2213.3037 -3387.8559 3387.8559 - 1810 1.0784023e-06 -2213.3043 -2213.3043 -3387.8034 3387.8034 - 1820 3.6877896e-06 -2213.3059 -2213.3059 -3387.5993 3387.5993 - 1830 1.1170775e-05 -2213.3105 -2213.3105 -3386.4665 3386.4665 - 1840 1.9177706e-05 -2213.3182 -2213.3182 -3385.7524 3385.7524 - 1850 3.171378e-05 -2213.3325 -2213.3325 -3383.624 3383.624 - 1860 3.3368732e-06 -2213.336 -2213.336 -3382.669 3382.669 - 1870 6.3720493e-07 -2213.3364 -2213.3364 -3383.2616 3383.2616 - 1880 9.9199401e-07 -2213.3369 -2213.3369 -3383.1426 3383.1426 - 1890 1.8056942e-07 -2213.3372 -2213.3372 -3383.1428 3383.1428 - 1900 3.2780456e-08 -2213.3373 -2213.3373 -3383.428 3383.428 - 1910 9.748656e-08 -2213.3373 -2213.3373 -3383.3712 3383.3712 - 1920 8.1989127e-09 -2213.3374 -2213.3374 -3383.3646 3383.3646 - 1929 2.6918762e-08 -2213.3374 -2213.3374 -3383.4028 3383.4028 -Loop time of 0.340273 on 1 procs for 179 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30360857 -2213.33736719 -2213.33737 - Force two-norm initial, final = 0.485909 0.00530168 - Force max component initial, final = 0.043725 0.000398973 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 179 179 - -Pair time (%) = 0.26235 (77.0999) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228262 (0.67082) -Outpt time (%) = 0.0019989 (0.58744) -Other time (%) = 0.0736415 (21.6419) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1929 0 -2213.3374 -2213.3374 -3383.4028 3383.4028 - 1930 1.9685779e-16 -2213.3374 -2213.3374 -3383.4028 3383.4028 -Loop time of 0.00398517 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737 -2213.33737 -2213.33737 - Force two-norm initial, final = 0.00530168 0.00530168 - Force max component initial, final = 0.000398973 0.000398973 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.265584 (6664.32) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00230861 (57.93) -Outpt time (%) = 0.0019989 (50.1585) -Other time (%) = -0.265907 (-6672.41) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2926 -2213.2926 -3388.1739 3388.1739 - 1860 1.0120689e-10 -2213.2926 -2213.2926 -3388.1739 3388.1739 - 1870 1.1096724e-09 -2213.2926 -2213.2926 -3388.1738 3388.1738 - 1880 5.4182789e-09 -2213.2926 -2213.2926 -3388.1735 3388.1735 - 1890 2.9122394e-08 -2213.2926 -2213.2926 -3388.1715 3388.1715 - 1900 1.1451388e-07 -2213.2926 -2213.2926 -3388.1641 3388.1641 - 1910 5.4354842e-07 -2213.2929 -2213.2929 -3388.1266 3388.1266 - 1920 1.9596564e-06 -2213.2937 -2213.2937 -3387.9927 3387.9927 - 1930 7.8690633e-06 -2213.2969 -2213.2969 -3387.3845 3387.3845 - 1940 1.9828788e-05 -2213.3051 -2213.3051 -3386.7502 3386.7502 - 1950 4.8227525e-05 -2213.3274 -2213.3274 -3384.6954 3384.6954 - 1960 6.6942333e-07 -2213.3369 -2213.3369 -3383.3845 3383.3845 - 1970 1.4009561e-07 -2213.337 -2213.337 -3383.4408 3383.4408 - 1980 2.4954537e-07 -2213.3371 -2213.3371 -3383.4566 3383.4566 - 1990 4.657633e-08 -2213.3372 -2213.3372 -3383.3451 3383.3451 - 2000 1.1817561e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344 - 2010 6.9535889e-08 -2213.3373 -2213.3373 -3383.424 3383.424 - 2020 1.3402677e-07 -2213.3374 -2213.3374 -3383.4766 3383.4766 - 2024 1.2268312e-08 -2213.3374 -2213.3374 -3383.4058 3383.4058 -Loop time of 0.335251 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29255922 -2213.33737059 -2213.33737216 - Force two-norm initial, final = 0.34231 0.00537878 - Force max component initial, final = 0.0293883 0.000432119 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.255008 (76.0649) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00225711 (0.67326) -Outpt time (%) = 0.00203872 (0.608117) -Other time (%) = 0.0759468 (22.6537) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2024 0 -2213.3374 -2213.3374 -3383.4058 3383.4058 - 2025 2.0262509e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058 -Loop time of 0.00383401 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737216 -2213.33737216 -2213.33737216 - Force two-norm initial, final = 0.00537878 0.00537878 - Force max component initial, final = 0.000432119 0.000432119 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.25804 (6730.3) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228119 (59.4988) -Outpt time (%) = 0.00203872 (53.1746) -Other time (%) = -0.258526 (-6742.97) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2225 -2213.2225 -3395.5414 3395.5414 - 1960 2.1724451e-10 -2213.2225 -2213.2225 -3395.5414 3395.5414 - 1970 2.3819892e-09 -2213.2225 -2213.2225 -3395.5413 3395.5413 - 1980 1.1631548e-08 -2213.2225 -2213.2225 -3395.541 3395.541 - 1990 6.2540698e-08 -2213.2225 -2213.2225 -3395.539 3395.539 - 2000 2.4628316e-07 -2213.2226 -2213.2226 -3395.5319 3395.5319 - 2010 1.1770353e-06 -2213.2232 -2213.2232 -3395.4944 3395.4944 - 2020 4.352982e-06 -2213.2251 -2213.2251 -3395.3518 3395.3518 - 2030 1.8934409e-05 -2213.233 -2213.233 -3394.5564 3394.5564 - 2040 5.3859797e-05 -2213.2553 -2213.2553 -3392.6851 3392.6851 - 2050 0.00013099824 -2213.3141 -2213.3141 -3386.3055 3386.3055 - 2060 3.5868294e-07 -2213.3366 -2213.3366 -3383.3877 3383.3877 - 2070 1.2007654e-07 -2213.3368 -2213.3368 -3383.3978 3383.3978 - 2080 3.9546845e-07 -2213.337 -2213.337 -3383.3502 3383.3502 - 2090 2.3427813e-08 -2213.3372 -2213.3372 -3383.4558 3383.4558 - 2100 1.0574463e-08 -2213.3372 -2213.3372 -3383.3832 3383.3832 - 2110 9.0522992e-08 -2213.3373 -2213.3373 -3383.3891 3383.3891 - 2120 1.4458449e-07 -2213.3374 -2213.3374 -3383.3316 3383.3316 - 2124 1.4141236e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866 -Loop time of 0.339596 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2224704 -2213.33736964 -2213.33737137 - Force two-norm initial, final = 0.501521 0.00561915 - Force max component initial, final = 0.0467143 0.000483905 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.256334 (75.4821) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00226021 (0.665558) -Outpt time (%) = 0.00201201 (0.592473) -Other time (%) = 0.0789895 (23.2599) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2124 0 -2213.3374 -2213.3374 -3383.3866 3383.3866 - 2125 2.211402e-16 -2213.3374 -2213.3374 -3383.3866 3383.3866 -Loop time of 0.00386906 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737137 -2213.33737137 -2213.33737137 - Force two-norm initial, final = 0.00561915 0.00561915 - Force max component initial, final = 0.000483905 0.000483905 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.259385 (6704.09) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228524 (59.0646) -Outpt time (%) = 0.00201201 (52.0027) -Other time (%) = -0.259813 (-6715.16) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.3054 -2213.3054 -3389.0464 3389.0464 - 2060 1.7035757e-10 -2213.3054 -2213.3054 -3389.0463 3389.0463 - 2070 1.867801e-09 -2213.3054 -2213.3054 -3389.046 3389.046 - 2080 9.1183661e-09 -2213.3054 -2213.3054 -3389.0443 3389.0443 - 2090 4.8964662e-08 -2213.3055 -2213.3055 -3389.0353 3389.0353 - 2100 1.9179495e-07 -2213.3055 -2213.3055 -3389.0025 3389.0025 - 2110 8.9432467e-07 -2213.306 -2213.306 -3388.8361 3388.8361 - 2120 2.9832592e-06 -2213.3073 -2213.3073 -3388.2645 3388.2645 - 2130 7.9101592e-06 -2213.3106 -2213.3106 -3386.0113 3386.0113 - 2140 1.405974e-05 -2213.316 -2213.316 -3385.9997 3385.9997 - 2150 3.1447587e-05 -2213.3305 -2213.3305 -3384.2969 3384.2969 - 2160 9.2626657e-07 -2213.3369 -2213.3369 -3382.9752 3382.9752 - 2170 7.9014496e-08 -2213.3373 -2213.3373 -3383.4377 3383.4377 - 2180 1.0390015e-07 -2213.3373 -2213.3373 -3383.4703 3383.4703 - 2190 1.8468897e-08 -2213.3373 -2213.3373 -3383.5298 3383.5298 - 2200 6.6229392e-09 -2213.3374 -2213.3374 -3383.3845 3383.3845 - 2210 1.5304291e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909 - 2216 4.2859741e-09 -2213.3374 -2213.3374 -3383.3991 3383.3991 -Loop time of 0.328678 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30543094 -2213.3373842 -2213.33738492 - Force two-norm initial, final = 0.444116 0.00596568 - Force max component initial, final = 0.0413268 0.000511123 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.243757 (74.1628) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00214338 (0.652122) -Outpt time (%) = 0.00188494 (0.57349) -Other time (%) = 0.080893 (24.6116) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2216 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 - 2217 2.4925603e-16 -2213.3374 -2213.3374 -3383.3991 3383.3991 -Loop time of 0.00390005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738492 -2213.33738492 -2213.33738492 - Force two-norm initial, final = 0.00596568 0.00596568 - Force max component initial, final = 0.000511123 0.000511123 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.246819 (6328.6) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00216818 (55.5936) -Outpt time (%) = 0.00188494 (48.3311) -Other time (%) = -0.246972 (-6332.53) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 1860 9.759104e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 - 1870 1.0700432e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 1880 5.2252036e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 - 1890 2.8095858e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 - 1900 1.1066536e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 - 1910 5.2926042e-07 -2213.286 -2213.286 -3388.6225 3388.6225 - 1920 1.9688234e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 - 1930 8.9708788e-06 -2213.2904 -2213.2904 -3388.4321 3388.4321 - 1940 2.5679603e-05 -2213.3006 -2213.3006 -3387.164 3387.164 - 1950 5.398913e-05 -2213.3268 -2213.3268 -3384.478 3384.478 - 1960 9.333835e-07 -2213.3366 -2213.3366 -3383.6052 3383.6052 - 1970 1.9692679e-07 -2213.3368 -2213.3368 -3383.5047 3383.5047 - 1980 4.6996224e-07 -2213.337 -2213.337 -3383.446 3383.446 - 1990 1.7097307e-08 -2213.3372 -2213.3372 -3383.4242 3383.4242 - 2000 1.1357801e-07 -2213.3373 -2213.3373 -3383.4483 3383.4483 - 2010 2.8598062e-08 -2213.3373 -2213.3373 -3383.3935 3383.3935 - 2020 8.6657802e-08 -2213.3373 -2213.3373 -3383.3997 3383.3997 -Loop time of 0.341685 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28569783 -2213.33732567 -2213.33733387 - Force two-norm initial, final = 0.33614 0.00828103 - Force max component initial, final = 0.0352185 0.000575638 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.249417 (72.9961) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00219584 (0.642649) -Outpt time (%) = 0.00192475 (0.563312) -Other time (%) = 0.0881476 (25.7979) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2020 0 -2213.3373 -2213.3373 -3383.3997 3383.3997 - 2021 4.80281e-16 -2213.3373 -2213.3373 -3383.3997 3383.3997 -Loop time of 0.003901 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733387 -2213.33733387 -2213.33733387 - Force two-norm initial, final = 0.00828103 0.00828103 - Force max component initial, final = 0.000575638 0.000575638 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.25248 (6472.18) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00222373 (57.004) -Outpt time (%) = 0.00192475 (49.3399) -Other time (%) = -0.252728 (-6478.52) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2819 -2213.2819 -3379.494 3379.494 - 2060 4.1041294e-10 -2213.2819 -2213.2819 -3379.4942 3379.4942 - 2070 4.4998678e-09 -2213.2819 -2213.2819 -3379.4953 3379.4953 - 2080 2.197028e-08 -2213.2819 -2213.2819 -3379.5002 3379.5002 - 2090 1.1804492e-07 -2213.282 -2213.282 -3379.5272 3379.5272 - 2100 4.634777e-07 -2213.2822 -2213.2822 -3379.6254 3379.6254 - 2110 2.1842279e-06 -2213.2833 -2213.2833 -3380.1168 3380.1168 - 2120 7.5990359e-06 -2213.2866 -2213.2866 -3381.7368 3381.7368 - 2130 2.2687897e-05 -2213.2958 -2213.2958 -3387.4723 3387.4723 - 2140 2.4331339e-05 -2213.3047 -2213.3047 -3388.3212 3388.3212 - 2150 4.5521183e-05 -2213.3265 -2213.3265 -3387.284 3387.284 - 2160 1.7480414e-06 -2213.3361 -2213.3361 -3381.9907 3381.9907 - 2170 2.1179382e-07 -2213.337 -2213.337 -3383.6583 3383.6583 - 2180 1.1293923e-08 -2213.3371 -2213.3371 -3383.2411 3383.2411 - 2190 1.2268729e-07 -2213.3372 -2213.3372 -3383.497 3383.497 - 2200 2.5870696e-07 -2213.3373 -2213.3373 -3383.3039 3383.3039 - 2210 1.5433334e-08 -2213.3373 -2213.3373 -3383.3466 3383.3466 - 2220 6.8343454e-09 -2213.3373 -2213.3373 -3383.3999 3383.3999 - 2227 2.7344684e-08 -2213.3373 -2213.3373 -3383.3964 3383.3964 -Loop time of 0.360718 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28193621 -2213.33734644 -2213.3373494 - Force two-norm initial, final = 0.689328 0.00700012 - Force max component initial, final = 0.0833432 0.000442433 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.260188 (72.1306) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00228453 (0.633328) -Outpt time (%) = 0.00203872 (0.565183) -Other time (%) = 0.0962067 (26.6709) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2227 0 -2213.3373 -2213.3373 -3383.3964 3383.3964 - 2228 3.4319161e-16 -2213.3373 -2213.3373 -3383.3964 3383.3964 -Loop time of 0.00395823 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373494 -2213.3373494 -2213.3373494 - Force two-norm initial, final = 0.00700012 0.00700012 - Force max component initial, final = 0.000442433 0.000442433 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.263231 (6650.23) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0023098 (58.3544) -Outpt time (%) = 0.00203872 (51.5058) -Other time (%) = -0.263621 (-6660.09) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2572 -2213.2572 -3375.5826 3375.5826 - 2260 4.8449217e-10 -2213.2572 -2213.2572 -3375.5828 3375.5828 - 2270 5.3122686e-09 -2213.2572 -2213.2572 -3375.5844 3375.5844 - 2280 2.5941132e-08 -2213.2572 -2213.2572 -3375.5916 3375.5916 - 2290 1.3949918e-07 -2213.2572 -2213.2572 -3375.631 3375.631 - 2300 5.496241e-07 -2213.2575 -2213.2575 -3375.7742 3375.7742 - 2310 2.6322907e-06 -2213.2588 -2213.2588 -3376.4904 3376.4904 - 2320 9.7636186e-06 -2213.263 -2213.263 -3378.843 3378.843 - 2330 3.9612435e-05 -2213.2795 -2213.2795 -3386.9494 3386.9494 - 2340 4.844093e-05 -2213.2982 -2213.2982 -3386.5143 3386.5143 - 2350 6.3444828e-05 -2213.3261 -2213.3261 -3382.6591 3382.6591 - 2360 1.4017166e-06 -2213.3362 -2213.3362 -3385.3554 3385.3554 - 2370 3.7843556e-07 -2213.3367 -2213.3367 -3382.4013 3382.4013 - 2380 5.725823e-07 -2213.3371 -2213.3371 -3383.1216 3383.1216 - 2390 5.2771817e-08 -2213.3372 -2213.3372 -3384.3511 3384.3511 - 2400 1.4337797e-07 -2213.3373 -2213.3373 -3384.3743 3384.3743 - 2410 4.1351672e-08 -2213.3373 -2213.3373 -3382.5717 3382.5717 - 2420 8.5422702e-08 -2213.3373 -2213.3373 -3383.6531 3383.6531 -Loop time of 0.350099 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25716336 -2213.33732655 -2213.33733571 - Force two-norm initial, final = 0.748959 0.00987454 - Force max component initial, final = 0.0606848 0.00111504 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.24957 (71.2856) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00217152 (0.620258) -Outpt time (%) = 0.00192761 (0.550591) -Other time (%) = 0.0964298 (27.5436) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2420 0 -2213.3373 -2213.3373 -3383.6531 3383.6531 - 2421 6.8290513e-16 -2213.3373 -2213.3373 -3383.6531 3383.6531 -Loop time of 0.00419092 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733571 -2213.33733571 -2213.33733571 - Force two-norm initial, final = 0.00987454 0.00987454 - Force max component initial, final = 0.00111504 0.00111504 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.25261 (6027.55) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0021975 (52.4349) -Outpt time (%) = 0.00192761 (45.995) -Other time (%) = -0.252544 (-6025.98) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.3278 -2213.3278 -3384.4225 3384.4225 - 2460 4.2863897e-11 -2213.3278 -2213.3278 -3384.4225 3384.4225 - 2470 4.6998571e-10 -2213.3278 -2213.3278 -3384.4224 3384.4224 - 2480 2.2950669e-09 -2213.3278 -2213.3278 -3384.4224 3384.4224 - 2490 1.2341748e-08 -2213.3278 -2213.3278 -3384.4224 3384.4224 - 2500 4.8632291e-08 -2213.3278 -2213.3278 -3384.4221 3384.4221 - 2510 2.329476e-07 -2213.328 -2213.328 -3384.4204 3384.4204 - 2520 8.6881864e-07 -2213.3283 -2213.3283 -3384.4132 3384.4132 - 2530 3.6881124e-06 -2213.3298 -2213.3298 -3384.3595 3384.3595 - 2540 5.7627872e-06 -2213.3321 -2213.3321 -3384.2982 3384.2982 - 2550 7.403341e-06 -2213.3357 -2213.3357 -3383.1036 3383.1036 - 2560 2.2965045e-07 -2213.337 -2213.337 -3383.564 3383.564 - 2570 7.7478716e-08 -2213.3372 -2213.3372 -3383.3603 3383.3603 - 2580 6.7369487e-09 -2213.3372 -2213.3372 -3383.3773 3383.3773 - 2590 8.4148346e-08 -2213.3373 -2213.3373 -3383.3081 3383.3081 - 2600 1.3490159e-07 -2213.3374 -2213.3374 -3383.3498 3383.3498 - 2610 6.5002916e-09 -2213.3374 -2213.3374 -3383.3844 3383.3844 - 2620 2.14697e-09 -2213.3374 -2213.3374 -3383.3776 3383.3776 - 2627 5.9437554e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863 -Loop time of 0.369664 on 1 procs for 177 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.327815 -2213.33738222 -2213.33738274 - Force two-norm initial, final = 0.222772 0.00285014 - Force max component initial, final = 0.0222752 0.000188521 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 177 177 - -Pair time (%) = 0.259344 (70.1568) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00224829 (0.608198) -Outpt time (%) = 0.00202131 (0.546797) -Other time (%) = 0.10605 (28.6882) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2627 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 - 2628 5.689301e-17 -2213.3374 -2213.3374 -3383.3863 3383.3863 -Loop time of 0.00399399 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738274 -2213.33738274 -2213.33738274 - Force two-norm initial, final = 0.00285014 0.00285014 - Force max component initial, final = 0.000188521 0.000188521 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.262414 (6570.21) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00227523 (56.9663) -Outpt time (%) = 0.00202131 (50.6089) -Other time (%) = -0.262716 (-6577.79) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 1960 9.6005254e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 - 1970 1.0526574e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 - 1980 5.1403568e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 - 1990 2.7640834e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 - 2000 1.088961e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 - 2010 5.2120027e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 - 2020 1.9445433e-06 -2213.3089 -2213.3089 -3386.112 3386.112 - 2030 8.7364973e-06 -2213.3123 -2213.3123 -3385.5994 3385.5994 - 2040 1.885014e-05 -2213.3201 -2213.3201 -3385.1573 3385.1573 - 2050 2.3891935e-05 -2213.3315 -2213.3315 -3383.613 3383.613 - 2060 7.8691887e-07 -2213.3368 -2213.3368 -3383.3122 3383.3122 - 2070 1.373561e-07 -2213.3371 -2213.3371 -3383.5316 3383.5316 - 2080 4.4003097e-07 -2213.3373 -2213.3373 -3383.4249 3383.4249 - 2090 1.6069711e-08 -2213.3374 -2213.3374 -3383.3855 3383.3855 - 2100 2.863136e-08 -2213.3374 -2213.3374 -3383.375 3383.375 - 2110 4.945556e-09 -2213.3374 -2213.3374 -3383.4204 3383.4204 - 2120 1.8255411e-08 -2213.3374 -2213.3374 -3383.378 3383.378 - 2125 4.0832471e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 -Loop time of 0.370278 on 1 procs for 175 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30773728 -2213.33738167 -2213.33738232 - Force two-norm initial, final = 0.333397 0.00513242 - Force max component initial, final = 0.0311417 0.000345599 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 175 175 - -Pair time (%) = 0.256255 (69.2062) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00226951 (0.612919) -Outpt time (%) = 0.00206518 (0.557738) -Other time (%) = 0.109688 (29.6232) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2125 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 - 2126 1.8448885e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967 -Loop time of 0.00402403 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738232 -2213.33738232 -2213.33738232 - Force two-norm initial, final = 0.00513242 0.00513242 - Force max component initial, final = 0.000345599 0.000345599 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.259305 (6443.93) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00230861 (57.3705) -Outpt time (%) = 0.00206518 (51.3212) -Other time (%) = -0.259655 (-6452.62) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.279 -2213.279 -3383.9095 3383.9095 - 2060 2.7846724e-10 -2213.279 -2213.279 -3383.9096 3383.9096 - 2070 3.0531193e-09 -2213.279 -2213.279 -3383.9106 3383.9106 - 2080 1.4905078e-08 -2213.279 -2213.279 -3383.9151 3383.9151 - 2090 8.0041566e-08 -2213.279 -2213.279 -3383.9398 3383.9398 - 2100 3.1359035e-07 -2213.2792 -2213.2792 -3384.0291 3384.0291 - 2110 1.4634578e-06 -2213.2799 -2213.2799 -3384.4729 3384.4729 - 2120 4.9142257e-06 -2213.282 -2213.282 -3385.8876 3385.8876 - 2130 1.4128597e-05 -2213.2877 -2213.2877 -3390.0451 3390.0451 - 2140 2.9224413e-05 -2213.2995 -2213.2995 -3387.4629 3387.4629 - 2150 5.6498393e-05 -2213.3266 -2213.3266 -3384.1584 3384.1584 - 2160 4.0749621e-06 -2213.336 -2213.336 -3385.0199 3385.0199 - 2170 8.2333707e-07 -2213.3364 -2213.3364 -3382.892 3382.892 - 2180 1.0497411e-06 -2213.3368 -2213.3368 -3383.4746 3383.4746 - 2190 2.7608407e-07 -2213.3371 -2213.3371 -3384.5949 3384.5949 - 2200 6.1062305e-08 -2213.3372 -2213.3372 -3383.104 3383.104 - 2210 1.5256637e-07 -2213.3373 -2213.3373 -3383.2975 3383.2975 - 2220 2.6704776e-08 -2213.3373 -2213.3373 -3383.6073 3383.6073 - 2230 6.8526531e-08 -2213.3373 -2213.3373 -3383.5852 3383.5852 - 2236 2.1545614e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888 -Loop time of 0.399357 on 1 procs for 186 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2789707 -2213.33734712 -2213.33734808 - Force two-norm initial, final = 0.56781 0.00735174 - Force max component initial, final = 0.0624999 0.000470745 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 186 186 - -Pair time (%) = 0.274025 (68.6166) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00238442 (0.597066) -Outpt time (%) = 0.00219631 (0.549962) -Other time (%) = 0.120751 (30.2364) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2236 0 -2213.3373 -2213.3373 -3383.3888 3383.3888 - 2237 3.7853526e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888 -Loop time of 0.00408602 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734808 -2213.33734808 -2213.33734808 - Force two-norm initial, final = 0.00735174 0.00735174 - Force max component initial, final = 0.000470745 0.000470745 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.27708 (6781.18) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00241041 (58.9917) -Outpt time (%) = 0.00219631 (53.7519) -Other time (%) = -0.277601 (-6793.92) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2611 -2213.2611 -3398.2674 3398.2674 - 2160 4.7985916e-10 -2213.2611 -2213.2611 -3398.2673 3398.2673 - 2170 5.2611464e-09 -2213.2611 -2213.2611 -3398.266 3398.266 - 2180 2.5683617e-08 -2213.2611 -2213.2611 -3398.2604 3398.2604 - 2190 1.3789869e-07 -2213.2612 -2213.2612 -3398.2297 3398.2297 - 2200 5.3988794e-07 -2213.2614 -2213.2614 -3398.1179 3398.1179 - 2210 2.5107266e-06 -2213.2626 -2213.2626 -3397.5511 3397.5511 - 2220 8.2992314e-06 -2213.2662 -2213.2662 -3395.6017 3395.6017 - 2230 2.0633248e-05 -2213.2745 -2213.2745 -3388.0163 3388.0163 - 2240 3.3601886e-05 -2213.2879 -2213.2879 -3389.4631 3389.4631 - 2250 7.0060091e-05 -2213.3216 -2213.3216 -3384.6395 3384.6395 - 2260 7.9442471e-06 -2213.3343 -2213.3343 -3374.7414 3374.7414 - 2270 7.2349361e-07 -2213.3363 -2213.3363 -3383.5294 3383.5294 - 2280 1.1398037e-06 -2213.3367 -2213.3367 -3384.2951 3384.2951 - 2290 3.2511041e-07 -2213.3372 -2213.3372 -3382.3635 3382.3635 - 2300 4.6408908e-08 -2213.3372 -2213.3372 -3383.6608 3383.6608 - 2310 1.4104968e-07 -2213.3373 -2213.3373 -3383.9878 3383.9878 - 2320 2.4891624e-08 -2213.3373 -2213.3373 -3383.1277 3383.1277 - 2330 6.2609454e-09 -2213.3373 -2213.3373 -3383.5759 3383.5759 - 2333 9.4099917e-09 -2213.3373 -2213.3373 -3383.403 3383.403 -Loop time of 0.397547 on 1 procs for 183 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26108707 -2213.33733837 -2213.33733897 - Force two-norm initial, final = 0.745372 0.00781094 - Force max component initial, final = 0.0730043 0.000540572 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 183 183 - -Pair time (%) = 0.269941 (67.9016) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00239038 (0.601284) -Outpt time (%) = 0.00228548 (0.574896) -Other time (%) = 0.122931 (30.9223) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2333 0 -2213.3373 -2213.3373 -3383.403 3383.403 - 2334 4.2730004e-16 -2213.3373 -2213.3373 -3383.403 3383.403 -Loop time of 0.00408411 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733897 -2213.33733897 -2213.33733897 - Force two-norm initial, final = 0.00781094 0.00781094 - Force max component initial, final = 0.000540572 0.000540572 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.272988 (6684.16) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00241566 (59.1477) -Outpt time (%) = 0.00228548 (55.9603) -Other time (%) = -0.273605 (-6699.26) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.3202 -2213.3202 -3392.9844 3392.9844 - 2260 7.5019653e-11 -2213.3202 -2213.3202 -3392.9843 3392.9843 - 2270 8.2255249e-10 -2213.3202 -2213.3202 -3392.983 3392.983 - 2280 4.0165421e-09 -2213.3202 -2213.3202 -3392.9772 3392.9772 - 2290 2.1593415e-08 -2213.3202 -2213.3202 -3392.9454 3392.9454 - 2300 8.5000284e-08 -2213.3202 -2213.3202 -3392.83 3392.83 - 2310 4.052674e-07 -2213.3204 -2213.3204 -3392.251 3392.251 - 2320 1.489638e-06 -2213.321 -2213.321 -3390.3312 3390.3312 - 2330 6.3507651e-06 -2213.3235 -2213.3235 -3383.617 3383.617 - 2340 1.191892e-05 -2213.3285 -2213.3285 -3385.1363 3385.1363 - 2350 1.4402284e-05 -2213.3355 -2213.3355 -3383.4328 3383.4328 - 2360 6.6855013e-07 -2213.3363 -2213.3363 -3378.8113 3378.8113 - 2370 2.2765416e-07 -2213.3366 -2213.3366 -3383.4181 3383.4181 - 2380 8.7597804e-07 -2213.337 -2213.337 -3384.07 3384.07 - 2390 3.9800502e-08 -2213.3373 -2213.3373 -3382.7384 3382.7384 - 2400 9.5799426e-09 -2213.3374 -2213.3374 -3383.5819 3383.5819 - 2410 4.1403479e-08 -2213.3374 -2213.3374 -3383.7938 3383.7938 - 2420 3.5463739e-09 -2213.3374 -2213.3374 -3383.1829 3383.1829 - 2421 4.3850646e-09 -2213.3374 -2213.3374 -3383.3282 3383.3282 -Loop time of 0.377889 on 1 procs for 171 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32015716 -2213.33738337 -2213.33738379 - Force two-norm initial, final = 0.294715 0.00452904 - Force max component initial, final = 0.0683943 0.00121876 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 171 171 - -Pair time (%) = 0.251202 (66.4751) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00221467 (0.586064) -Outpt time (%) = 0.00220799 (0.584297) -Other time (%) = 0.122264 (32.3546) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2421 0 -2213.3374 -2213.3374 -3383.3282 3383.3282 - 2422 1.4366066e-16 -2213.3374 -2213.3374 -3383.3282 3383.3282 -Loop time of 0.00412202 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738379 -2213.33738379 -2213.33738379 - Force two-norm initial, final = 0.00452904 0.00452904 - Force max component initial, final = 0.00121876 0.00121876 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.254243 (6167.92) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00224066 (54.3583) -Outpt time (%) = 0.00220799 (53.5659) -Other time (%) = -0.25457 (-6175.85) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2843 -2213.2843 -3394.0285 3394.0285 - 2360 2.2311233e-10 -2213.2843 -2213.2843 -3394.0284 3394.0284 - 2370 2.4462873e-09 -2213.2843 -2213.2843 -3394.0274 3394.0274 - 2380 1.1944573e-08 -2213.2843 -2213.2843 -3394.0231 3394.0231 - 2390 6.4197289e-08 -2213.2844 -2213.2844 -3393.9996 3393.9996 - 2400 2.5239247e-07 -2213.2845 -2213.2845 -3393.914 3393.914 - 2410 1.1967713e-06 -2213.2851 -2213.2851 -3393.4824 3393.4824 - 2420 4.2889227e-06 -2213.2869 -2213.2869 -3392.0216 3392.0216 - 2430 1.5964058e-05 -2213.2933 -2213.2933 -3386.3863 3386.3863 - 2440 2.8858876e-05 -2213.305 -2213.305 -3386.1329 3386.1329 - 2450 4.7229155e-05 -2213.327 -2213.327 -3382.3121 3382.3121 - 2460 1.2378792e-06 -2213.336 -2213.336 -3379.1759 3379.1759 - 2470 2.9889404e-07 -2213.3367 -2213.3367 -3383.3725 3383.3725 - 2480 8.5955479e-07 -2213.3371 -2213.3371 -3383.6767 3383.6767 - 2490 4.756932e-09 -2213.3373 -2213.3373 -3384.1802 3384.1802 - 2500 1.2052012e-08 -2213.3374 -2213.3374 -3383.2438 3383.2438 - 2510 3.1320517e-08 -2213.3374 -2213.3374 -3383.1235 3383.1235 - 2520 3.1015979e-10 -2213.3374 -2213.3374 -3383.4805 3383.4805 - 2526 2.1687083e-09 -2213.3374 -2213.3374 -3383.4174 3383.4174 -Loop time of 0.3926 on 1 procs for 176 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28432503 -2213.33737947 -2213.33737967 - Force two-norm initial, final = 0.508249 0.00407659 - Force max component initial, final = 0.0632065 0.000344708 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 176 176 - -Pair time (%) = 0.259579 (66.1179) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0022819 (0.581229) -Outpt time (%) = 0.00217056 (0.552869) -Other time (%) = 0.128569 (32.748) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2526 0 -2213.3374 -2213.3374 -3383.4174 3383.4174 - 2530 1.8622615e-15 -2213.3374 -2213.3374 -3383.4174 3383.4174 - 2540 4.0177889e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174 - 2550 3.1426513e-13 -2213.3374 -2213.3374 -3383.4173 3383.4173 - 2560 1.472613e-12 -2213.3374 -2213.3374 -3383.4173 3383.4173 - 2570 7.3857946e-12 -2213.3374 -2213.3374 -3383.4172 3383.4172 - 2580 2.9626513e-11 -2213.3374 -2213.3374 -3383.4167 3383.4167 - 2590 1.3703204e-10 -2213.3374 -2213.3374 -3383.4146 3383.4146 -Loop time of 0.146372 on 1 procs for 64 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737967 -2213.33737974 -2213.33737975 - Force two-norm initial, final = 0.00407659 0.00403716 - Force max component initial, final = 0.000344708 0.000336869 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 64 64 - -Pair time (%) = 0.354327 (242.073) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00310874 (2.12386) -Outpt time (%) = 0.0028851 (1.97107) -Other time (%) = -0.213949 (-146.168) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2210.7729 -2210.7729 -2967.8793 2967.8793 - 2110 4.1246452e-10 -2210.7729 -2210.7729 -2967.879 2967.879 - 2120 4.5225648e-09 -2210.7729 -2210.7729 -2967.8762 2967.8762 - 2130 2.2088126e-08 -2210.7729 -2210.7729 -2967.8643 2967.8643 - 2140 1.1883188e-07 -2210.773 -2210.773 -2967.7986 2967.7986 - 2150 4.6983302e-07 -2210.7732 -2210.7732 -2967.5592 2967.5592 - 2160 2.2700474e-06 -2210.7743 -2210.7743 -2966.3447 2966.3447 - 2170 8.9301043e-06 -2210.7777 -2210.7777 -2962.1294 2962.1294 - 2180 2.4920114e-05 -2210.7869 -2210.7869 -2947.0925 2947.0925 - 2190 1.262884e-07 -2210.7923 -2210.7923 -2947.6718 2947.6718 - 2200 3.6077583e-06 -2210.7941 -2210.7941 -2947.8637 2947.8637 - 2210 1.2392248e-05 -2210.7997 -2210.7997 -2944.7107 2944.7107 - 2220 6.0604778e-07 -2210.8059 -2210.8059 -2939.1749 2939.1749 - 2230 6.4295139e-06 -2210.8091 -2210.8091 -2936.6174 2936.6174 - 2240 7.4418792e-08 -2210.8164 -2210.8164 -2927.8213 2927.8213 - 2250 1.9477738e-07 -2210.8167 -2210.8167 -2927.3382 2927.3382 - 2260 1.2755961e-08 -2210.8173 -2210.8173 -2926.5328 2926.5328 - 2270 5.4045482e-07 -2210.8177 -2210.8177 -2926.0356 2926.0356 - 2280 2.9465387e-08 -2210.8186 -2210.8186 -2924.4239 2924.4239 - 2290 7.1059808e-08 -2210.8187 -2210.8187 -2924.2802 2924.2802 - 2300 3.6569334e-09 -2210.8189 -2210.8189 -2923.8212 2923.8212 -Loop time of 0.456093 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.77293329 -2210.81885658 -2210.81885774 - Force two-norm initial, final = 0.691048 0.0260478 - Force max component initial, final = 0.105579 0.00180945 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.305355 (66.9502) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00257969 (0.565606) -Outpt time (%) = 0.00261974 (0.574388) -Other time (%) = 0.145538 (31.9098) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2210.8189 -2210.8189 -2923.8212 2923.8212 - 2310 5.8602129e-13 -2210.8189 -2210.8189 -2923.8212 2923.8212 - 2320 6.4258879e-12 -2210.8189 -2210.8189 -2923.8212 2923.8212 - 2330 3.1390419e-11 -2210.8189 -2210.8189 -2923.8211 2923.8211 - 2340 1.690798e-10 -2210.8189 -2210.8189 -2923.8209 2923.8209 - 2350 6.7127566e-10 -2210.8189 -2210.8189 -2923.8202 2923.8202 - 2360 3.3186453e-09 -2210.8189 -2210.8189 -2923.8163 2923.8163 - 2370 1.4301134e-08 -2210.8189 -2210.8189 -2923.802 2923.802 - 2380 8.1184048e-08 -2210.8189 -2210.8189 -2923.7212 2923.7212 - 2390 2.0875283e-07 -2210.819 -2210.819 -2923.4777 2923.4777 - 2400 5.8802412e-07 -2210.8193 -2210.8193 -2922.4958 2922.4958 - 2410 1.8769501e-10 -2210.8194 -2210.8194 -2921.9696 2921.9696 - 2415 2.4146444e-09 -2210.8194 -2210.8194 -2921.9615 2921.9615 -Loop time of 0.268199 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.81885774 -2210.81938017 -2210.81938057 - Force two-norm initial, final = 0.0260478 0.00887173 - Force max component initial, final = 0.00180945 0.000613346 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.482671 (179.967) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00410485 (1.53053) -Outpt time (%) = 0.00401592 (1.49737) -Other time (%) = -0.222592 (-82.9952) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 - 2260 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 - 2270 1.5334499e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 - 2280 7.4876526e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 - 2290 4.0248894e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 - 2300 1.5833911e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 - 2310 7.5293719e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 - 2320 2.7365968e-06 -2213.2973 -2213.2973 -3385.3952 3385.3952 - 2330 1.1244908e-05 -2213.3018 -2213.3018 -3386.0244 3386.0244 - 2340 2.5840358e-05 -2213.3122 -2213.3122 -3384.1289 3384.1289 - 2350 4.1152976e-05 -2213.3323 -2213.3323 -3384.0168 3384.0168 - 2360 1.4553288e-06 -2213.3351 -2213.3351 -3384.719 3384.719 - 2370 5.4767715e-07 -2213.3354 -2213.3354 -3384.0382 3384.0382 - 2380 1.6854941e-06 -2213.3362 -2213.3362 -3384.0122 3384.0122 - 2390 1.5598342e-07 -2213.3369 -2213.3369 -3383.4317 3383.4317 - 2400 4.0305464e-08 -2213.3369 -2213.3369 -3383.4469 3383.4469 - 2410 3.4028295e-07 -2213.3371 -2213.3371 -3383.5493 3383.5493 - 2420 4.4445467e-07 -2213.3374 -2213.3374 -3383.1509 3383.1509 - 2430 3.9187365e-09 -2213.3374 -2213.3374 -3383.4685 3383.4685 - 2431 4.8187567e-09 -2213.3374 -2213.3374 -3383.4184 3383.4184 -Loop time of 0.423933 on 1 procs for 181 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29571451 -2213.3373868 -2213.3373872 - Force two-norm initial, final = 0.402399 0.00318128 - Force max component initial, final = 0.0392624 0.000297337 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 181 181 - -Pair time (%) = 0.266435 (62.8485) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00240946 (0.568358) -Outpt time (%) = 0.00229001 (0.540182) -Other time (%) = 0.152798 (36.043) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2431 0 -2213.3374 -2213.3374 -3383.4184 3383.4184 - 2432 7.0880864e-17 -2213.3374 -2213.3374 -3383.4184 3383.4184 -Loop time of 0.00468898 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373872 -2213.3373872 -2213.3373872 - Force two-norm initial, final = 0.00318128 0.00318128 - Force max component initial, final = 0.000297337 0.000297337 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.2695 (5747.53) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00243616 (51.9551) -Outpt time (%) = 0.00229001 (48.8382) -Other time (%) = -0.269538 (-5748.32) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2210.788 -2210.788 -2941.4701 2941.4701 - 2410 2.7177215e-10 -2210.788 -2210.788 -2941.47 2941.47 - 2420 2.9799431e-09 -2210.788 -2210.788 -2941.4692 2941.4692 - 2430 1.4554839e-08 -2210.788 -2210.788 -2941.4659 2941.4659 - 2440 7.83261e-08 -2210.7881 -2210.7881 -2941.4479 2941.4479 - 2450 3.1006369e-07 -2210.7882 -2210.7882 -2941.3819 2941.3819 - 2460 1.5065665e-06 -2210.7889 -2210.7889 -2941.0444 2941.0444 - 2470 6.0840142e-06 -2210.7912 -2210.7912 -2939.8331 2939.8331 - 2480 2.0190615e-05 -2210.7986 -2210.7986 -2934.8229 2934.8229 - 2490 8.42716e-08 -2210.8052 -2210.8052 -2934.681 2934.681 - 2500 2.4753364e-06 -2210.8064 -2210.8064 -2935.7736 2935.7736 - 2510 8.9188855e-06 -2210.8105 -2210.8105 -2934.8988 2934.8988 - 2520 3.2188109e-07 -2210.8138 -2210.8138 -2931.5796 2931.5796 - 2530 2.8652215e-06 -2210.8152 -2210.8152 -2930.5088 2930.5088 - 2540 6.5344105e-08 -2210.8181 -2210.8181 -2926.2236 2926.2236 - 2550 8.6690367e-08 -2210.8182 -2210.8182 -2925.2698 2925.2698 - 2560 6.9449454e-07 -2210.8187 -2210.8187 -2924.4086 2924.4086 - 2570 2.8724965e-10 -2210.8189 -2210.8189 -2923.9471 2923.9471 - 2580 5.5647644e-08 -2210.819 -2210.819 -2923.8536 2923.8536 - 2590 2.3757794e-07 -2210.8191 -2210.8191 -2923.4132 2923.4132 - 2600 4.6174835e-09 -2210.8193 -2210.8193 -2922.481 2922.481 -Loop time of 0.476228 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.78801151 -2210.81930562 -2210.81930692 - Force two-norm initial, final = 0.560941 0.0127789 - Force max component initial, final = 0.150366 0.000849706 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.305694 (64.1908) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00263214 (0.552706) -Outpt time (%) = 0.00266838 (0.560316) -Other time (%) = 0.165233 (34.6962) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2210.8193 -2210.8193 -2922.481 2922.481 - 2610 1.4104607e-13 -2210.8193 -2210.8193 -2922.481 2922.481 - 2620 1.5465917e-12 -2210.8193 -2210.8193 -2922.481 2922.481 - 2630 7.554491e-12 -2210.8193 -2210.8193 -2922.481 2922.481 - 2640 4.0677579e-11 -2210.8193 -2210.8193 -2922.4809 2922.4809 - 2650 1.6121204e-10 -2210.8193 -2210.8193 -2922.4805 2922.4805 - 2660 7.9134966e-10 -2210.8193 -2210.8193 -2922.4788 2922.4788 - 2670 3.252677e-09 -2210.8193 -2210.8193 -2922.4725 2922.4725 - 2680 1.6588652e-08 -2210.8193 -2210.8193 -2922.4389 2922.4389 - 2690 5.0737653e-08 -2210.8193 -2210.8193 -2922.3285 2922.3285 - 2700 1.5431381e-07 -2210.8194 -2210.8194 -2921.8145 2921.8145 - 2705 1.3283534e-07 -2210.8194 -2210.8194 -2921.3323 2921.3323 -Loop time of 0.25728 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.81930692 -2210.8194398 -2210.81944388 - Force two-norm initial, final = 0.0127789 0.00258959 - Force max component initial, final = 0.000849706 0.000179098 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.468739 (182.19) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00402331 (1.56379) -Outpt time (%) = 0.00399542 (1.55294) -Other time (%) = -0.219478 (-85.307) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2565 -2213.2565 -3376.0644 3376.0644 - 2560 4.7353696e-10 -2213.2565 -2213.2565 -3376.0646 3376.0646 - 2570 5.1918337e-09 -2213.2565 -2213.2565 -3376.0671 3376.0671 - 2580 2.5345317e-08 -2213.2565 -2213.2565 -3376.0777 3376.0777 - 2590 1.3608448e-07 -2213.2566 -2213.2566 -3376.1356 3376.1356 - 2600 5.3281351e-07 -2213.2568 -2213.2568 -3376.3462 3376.3462 - 2610 2.4786204e-06 -2213.258 -2213.258 -3377.3963 3377.3963 - 2620 8.205095e-06 -2213.2616 -2213.2616 -3380.8079 3380.8079 - 2630 2.0903366e-05 -2213.27 -2213.27 -3391.8895 3391.8895 - 2640 3.5733329e-05 -2213.284 -2213.284 -3388.8351 3388.8351 - 2650 7.3789844e-05 -2213.3202 -2213.3202 -3388.7434 3388.7434 - 2660 5.9960748e-06 -2213.3324 -2213.3324 -3392.9043 3392.9043 - 2670 2.6098027e-06 -2213.3367 -2213.3367 -3382.4314 3382.4314 - 2680 2.0817612e-07 -2213.3368 -2213.3368 -3384.1442 3384.1442 - 2690 4.5811267e-07 -2213.337 -2213.337 -3382.7857 3382.7857 - 2700 9.3155315e-09 -2213.3372 -2213.3372 -3382.9373 3382.9373 - 2710 6.4521476e-09 -2213.3373 -2213.3373 -3383.4922 3383.4922 - 2720 2.0009401e-08 -2213.3373 -2213.3373 -3383.3668 3383.3668 - 2730 8.5425342e-08 -2213.3374 -2213.3374 -3383.4398 3383.4398 -Loop time of 0.44144 on 1 procs for 180 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2565065 -2213.3373643 -2213.33737054 - Force two-norm initial, final = 0.740445 0.00745892 - Force max component initial, final = 0.0685478 0.000883886 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 180 180 - -Pair time (%) = 0.266219 (60.3069) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00246525 (0.558456) -Outpt time (%) = 0.00227809 (0.516059) -Other time (%) = 0.170478 (38.6186) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2730 0 -2213.3374 -2213.3374 -3383.4398 3383.4398 - 2731 3.8965259e-16 -2213.3374 -2213.3374 -3383.4398 3383.4398 -Loop time of 0.00451183 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737054 -2213.33737054 -2213.33737054 - Force two-norm initial, final = 0.00745892 0.00745892 - Force max component initial, final = 0.000883886 0.000883886 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.269274 (5968.17) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00249004 (55.1892) -Outpt time (%) = 0.00227809 (50.4914) -Other time (%) = -0.26953 (-5973.85) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2210.7875 -2210.7875 -2921.2253 2921.2253 - 2710 4.3849911e-10 -2210.7875 -2210.7875 -2921.2254 2921.2254 - 2720 4.8080811e-09 -2210.7875 -2210.7875 -2921.2261 2921.2261 - 2730 2.3484005e-08 -2210.7875 -2210.7875 -2921.2291 2921.2291 - 2740 1.263786e-07 -2210.7875 -2210.7875 -2921.2454 2921.2454 - 2750 5.0030963e-07 -2210.7878 -2210.7878 -2921.3051 2921.3051 - 2760 2.4309814e-06 -2210.7889 -2210.7889 -2921.6058 2921.6058 - 2770 9.8029409e-06 -2210.7927 -2210.7927 -2922.6363 2922.6363 - 2780 2.972774e-05 -2210.8036 -2210.8036 -2926.3268 2926.3268 - 2790 7.7909637e-08 -2210.8078 -2210.8078 -2927.8729 2927.8729 - 2800 2.2359707e-06 -2210.8089 -2210.8089 -2927.4122 2927.4122 - 2810 6.1963937e-06 -2210.8118 -2210.8118 -2926.7828 2926.7828 - 2820 2.4428465e-07 -2210.8147 -2210.8147 -2926.9446 2926.9446 - 2830 2.5773607e-06 -2210.8159 -2210.8159 -2925.837 2925.837 - 2840 3.3120256e-08 -2210.8184 -2210.8184 -2923.7207 2923.7207 - 2850 6.6456956e-08 -2210.8185 -2210.8185 -2923.6978 2923.6978 - 2860 4.3130784e-09 -2210.8187 -2210.8187 -2923.3292 2923.3292 - 2870 1.8148796e-07 -2210.8189 -2210.8189 -2923.1346 2923.1346 - 2880 9.8118478e-09 -2210.8192 -2210.8192 -2922.422 2922.422 - 2890 2.3962003e-08 -2210.8192 -2210.8192 -2922.368 2922.368 - 2900 1.0538229e-08 -2210.8192 -2210.8192 -2922.3417 2922.3417 -Loop time of 0.499796 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.78746296 -2210.81919575 -2210.81919728 - Force two-norm initial, final = 0.712523 0.0170138 - Force max component initial, final = 0.0715418 0.00121796 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.306407 (61.3065) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00268626 (0.537472) -Outpt time (%) = 0.00276828 (0.553882) -Other time (%) = 0.187934 (37.6021) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2210.8192 -2210.8192 -2922.3417 2922.3417 - 2910 2.5001917e-13 -2210.8192 -2210.8192 -2922.3417 2922.3417 - 2920 2.7414211e-12 -2210.8192 -2210.8192 -2922.3417 2922.3417 - 2930 1.3388198e-11 -2210.8192 -2210.8192 -2922.3417 2922.3417 - 2940 7.2031891e-11 -2210.8192 -2210.8192 -2922.3416 2922.3416 - 2950 2.8428345e-10 -2210.8192 -2210.8192 -2922.3413 2922.3413 - 2960 1.3740546e-09 -2210.8192 -2210.8192 -2922.3395 2922.3395 - 2970 5.2326343e-09 -2210.8192 -2210.8192 -2922.3332 2922.3332 - 2980 2.446158e-08 -2210.8192 -2210.8192 -2922.3017 2922.3017 - 2990 8.6005165e-08 -2210.8192 -2210.8192 -2922.1935 2922.1935 - 3000 3.0664624e-07 -2210.8194 -2210.8194 -2921.698 2921.698 - 3003 3.7174634e-07 -2210.8194 -2210.8194 -2921.4041 2921.4041 -Loop time of 0.264974 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.81919728 -2210.81941514 -2210.81942806 - Force two-norm initial, final = 0.0170138 0.00497533 - Force max component initial, final = 0.00121796 0.000351084 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.465848 (175.809) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00405788 (1.53143) -Outpt time (%) = 0.00412893 (1.55824) -Other time (%) = -0.209061 (-78.8985) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.2626 -2213.2626 -3389.6783 3389.6783 - 2860 2.3366668e-10 -2213.2626 -2213.2626 -3389.6783 3389.6783 - 2870 2.5620529e-09 -2213.2626 -2213.2626 -3389.6783 3389.6783 - 2880 1.2510919e-08 -2213.2626 -2213.2626 -3389.6781 3389.6781 - 2890 6.7270647e-08 -2213.2627 -2213.2627 -3389.6773 3389.6773 - 2900 2.6495468e-07 -2213.2628 -2213.2628 -3389.6744 3389.6744 - 2910 1.2667002e-06 -2213.2634 -2213.2634 -3389.6583 3389.6583 - 2920 4.6875287e-06 -2213.2654 -2213.2654 -3389.5875 3389.5875 - 2930 1.9552722e-05 -2213.2733 -2213.2733 -3389.0209 3389.0209 - 2940 3.6464705e-05 -2213.2879 -2213.2879 -3387.5863 3387.5863 - 2950 7.3647373e-05 -2213.323 -2213.323 -3384.6976 3384.6976 - 2960 7.9006491e-07 -2213.3361 -2213.3361 -3383.7939 3383.7939 - 2970 2.8206527e-07 -2213.3366 -2213.3366 -3383.5591 3383.5591 - 2980 7.9844771e-07 -2213.337 -2213.337 -3383.5259 3383.5259 - 2990 4.8234315e-08 -2213.3373 -2213.3373 -3383.3264 3383.3264 - 3000 2.4855016e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588 - 3010 3.5744809e-08 -2213.3374 -2213.3374 -3383.3867 3383.3867 - 3018 1.1826306e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 -Loop time of 0.435934 on 1 procs for 168 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26262303 -2213.33737828 -2213.33737942 - Force two-norm initial, final = 0.520132 0.00492247 - Force max component initial, final = 0.0761579 0.0003736 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 168 168 - -Pair time (%) = 0.248736 (57.0581) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00226879 (0.520444) -Outpt time (%) = 0.00215673 (0.494739) -Other time (%) = 0.182773 (41.9267) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3018 0 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 3019 1.6970397e-16 -2213.3374 -2213.3374 -3383.3948 3383.3948 -Loop time of 0.00472093 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737942 -2213.33737942 -2213.33737942 - Force two-norm initial, final = 0.00492247 0.00492247 - Force max component initial, final = 0.0003736 0.0003736 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.251804 (5333.78) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00229836 (48.6844) -Outpt time (%) = 0.00215673 (45.6846) -Other time (%) = -0.251538 (-5328.15) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2210.7635 -2210.7635 -2990.3416 2990.3416 - 3010 9.2424381e-10 -2210.7635 -2210.7635 -2990.3416 2990.3416 - 3020 1.0133779e-08 -2210.7635 -2210.7635 -2990.3414 2990.3414 - 3030 4.9484916e-08 -2210.7635 -2210.7635 -2990.3405 2990.3405 - 3040 2.6600945e-07 -2210.7636 -2210.7636 -2990.3357 2990.3357 - 3050 1.0480178e-06 -2210.7641 -2210.7641 -2990.3175 2990.3175 - 3060 4.9842953e-06 -2210.7664 -2210.7664 -2990.2086 2990.2086 - 3070 1.8196264e-05 -2210.7736 -2210.7736 -2989.6083 2989.6083 - 3080 3.4802906e-05 -2210.787 -2210.787 -2983.8059 2983.8059 - 3090 1.3412361e-07 -2210.7915 -2210.7915 -2977.0237 2977.0237 - 3100 3.4970535e-06 -2210.7933 -2210.7933 -2976.2013 2976.2013 - 3110 1.2101076e-05 -2210.7986 -2210.7986 -2968.5601 2968.5601 - 3120 7.5960062e-07 -2210.805 -2210.805 -2956.7557 2956.7557 - 3130 6.9281381e-06 -2210.8084 -2210.8084 -2950.3744 2950.3744 - 3140 2.1488533e-07 -2210.8161 -2210.8161 -2932.0356 2932.0356 - 3150 2.2681149e-07 -2210.8165 -2210.8165 -2931.1533 2931.1533 - 3160 1.3924035e-08 -2210.8172 -2210.8172 -2929.7223 2929.7223 - 3170 5.7727508e-07 -2210.8176 -2210.8176 -2928.8451 2928.8451 - 3180 3.1480146e-08 -2210.8185 -2210.8185 -2926.1092 2926.1092 - 3190 7.5484339e-08 -2210.8186 -2210.8186 -2925.88 2925.88 - 3200 3.8950695e-09 -2210.8188 -2210.8188 -2925.1602 2925.1602 -Loop time of 0.531235 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.76347198 -2210.81881501 -2210.81881625 - Force two-norm initial, final = 1.03445 0.0268825 - Force max component initial, final = 0.102996 0.00189104 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.306699 (57.7333) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00277948 (0.523212) -Outpt time (%) = 0.00270414 (0.50903) -Other time (%) = 0.219052 (41.2345) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3200 0 -2210.8188 -2210.8188 -2925.1602 2925.1602 - 3210 6.2418273e-13 -2210.8188 -2210.8188 -2925.1602 2925.1602 - 3220 6.844338e-12 -2210.8188 -2210.8188 -2925.1602 2925.1602 - 3230 3.3434517e-11 -2210.8188 -2210.8188 -2925.1601 2925.1601 - 3240 1.800894e-10 -2210.8188 -2210.8188 -2925.1598 2925.1598 - 3250 7.1497241e-10 -2210.8188 -2210.8188 -2925.1586 2925.1586 - 3260 3.534411e-09 -2210.8188 -2210.8188 -2925.1525 2925.1525 - 3270 1.5223551e-08 -2210.8188 -2210.8188 -2925.1301 2925.1301 - 3280 8.6448553e-08 -2210.8189 -2210.8189 -2925.0031 2925.0031 - 3290 2.2273365e-07 -2210.819 -2210.819 -2924.6231 2924.6231 - 3300 6.2810183e-07 -2210.8193 -2210.8193 -2923.116 2923.116 - 3310 2.0249268e-10 -2210.8194 -2210.8194 -2922.3256 2922.3256 - 3315 2.6067965e-09 -2210.8194 -2210.8194 -2922.3149 2922.3149 -Loop time of 0.313811 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.81881625 -2210.81937404 -2210.81937447 - Force two-norm initial, final = 0.0268825 0.00921546 - Force max component initial, final = 0.00189104 0.000621013 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.484146 (154.279) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00433731 (1.38214) -Outpt time (%) = 0.00423527 (1.34962) -Other time (%) = -0.178907 (-57.0112) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14228 ave 14228 max 14228 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14228 -Ave neighs/atom = 27.8434 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.3047 -2213.3047 -3388.4226 3388.4226 - 2460 7.7584831e-11 -2213.3047 -2213.3047 -3388.4226 3388.4226 - 2470 8.5068556e-10 -2213.3047 -2213.3047 -3388.4223 3388.4223 - 2480 4.1540982e-09 -2213.3047 -2213.3047 -3388.4212 3388.4212 - 2490 2.23378e-08 -2213.3047 -2213.3047 -3388.4152 3388.4152 - 2500 8.8010891e-08 -2213.3047 -2213.3047 -3388.3933 3388.3933 - 2510 4.2138097e-07 -2213.3049 -2213.3049 -3388.2832 3388.2832 - 2520 1.5768747e-06 -2213.3056 -2213.3056 -3387.9123 3387.9123 - 2530 7.3455651e-06 -2213.3084 -2213.3084 -3386.5075 3386.5075 - 2540 1.6663381e-05 -2213.3153 -2213.3153 -3385.9638 3385.9638 - 2550 3.0708248e-05 -2213.3304 -2213.3304 -3384.1457 3384.1457 - 2560 2.3946455e-07 -2213.3371 -2213.3371 -3382.7852 3382.7852 - 2570 5.7378494e-08 -2213.3372 -2213.3372 -3383.4046 3383.4046 - 2580 1.7649546e-07 -2213.3373 -2213.3373 -3383.5059 3383.5059 - 2590 4.2237427e-09 -2213.3374 -2213.3374 -3383.5793 3383.5793 - 2600 4.5271829e-09 -2213.3374 -2213.3374 -3383.3548 3383.3548 - 2610 2.3127078e-08 -2213.3374 -2213.3374 -3383.3329 3383.3329 - 2620 1.9690978e-09 -2213.3374 -2213.3374 -3383.4164 3383.4164 -Loop time of 0.472732 on 1 procs for 170 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30468666 -2213.33738096 -2213.33738123 - Force two-norm initial, final = 0.299711 0.00416019 - Force max component initial, final = 0.0331461 0.0003742 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 170 170 - -Pair time (%) = 0.249048 (52.6826) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00247598 (0.523759) -Outpt time (%) = 0.00221491 (0.468534) -Other time (%) = 0.218993 (46.3251) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2620 0 -2213.3374 -2213.3374 -3383.4164 3383.4164 - 2621 1.2121402e-16 -2213.3374 -2213.3374 -3383.4164 3383.4164 -Loop time of 0.00508904 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738123 -2213.33738123 -2213.33738123 - Force two-norm initial, final = 0.00416019 0.00416019 - Force max component initial, final = 0.0003742 0.0003742 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.252119 (4954.14) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00250411 (49.2059) -Outpt time (%) = 0.00221491 (43.5231) -Other time (%) = -0.251749 (-4946.87) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.2289 -2213.2289 -3402.4916 3402.4916 - 2710 2.4265009e-10 -2213.2289 -2213.2289 -3402.4915 3402.4915 - 2720 2.6605663e-09 -2213.2289 -2213.2289 -3402.4902 3402.4902 - 2730 1.2992346e-08 -2213.2289 -2213.2289 -3402.4844 3402.4844 - 2740 6.9868979e-08 -2213.2289 -2213.2289 -3402.4527 3402.4527 - 2750 2.7535502e-07 -2213.2291 -2213.2291 -3402.3376 3402.3376 - 2760 1.320096e-06 -2213.2297 -2213.2297 -3401.7582 3401.7582 - 2770 4.9526967e-06 -2213.2318 -2213.2318 -3399.8181 3399.8181 - 2780 2.2613267e-05 -2213.2409 -2213.2409 -3392.6408 3392.6408 - 2790 5.6803736e-05 -2213.2643 -2213.2643 -3391.6055 3391.6055 - 2800 0.00011279577 -2213.3168 -2213.3168 -3385.0447 3385.0447 - 2810 1.8480249e-06 -2213.3351 -2213.3351 -3381.3634 3381.3634 - 2820 4.9280565e-07 -2213.3356 -2213.3356 -3383.7767 3383.7767 - 2830 1.5104499e-06 -2213.3364 -2213.3364 -3383.3308 3383.3308 - 2840 1.0380188e-07 -2213.3371 -2213.3371 -3382.141 3382.141 - 2850 2.5554683e-08 -2213.3371 -2213.3371 -3383.7295 3383.7295 - 2860 1.6313303e-07 -2213.3372 -2213.3372 -3383.5007 3383.5007 - 2870 2.5474346e-07 -2213.3374 -2213.3374 -3383.9541 3383.9541 - 2874 1.3718409e-08 -2213.3374 -2213.3374 -3383.5084 3383.5084 -Loop time of 0.495229 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.22889351 -2213.33735543 -2213.3373574 - Force two-norm initial, final = 0.530036 0.0076394 - Force max component initial, final = 0.0541312 0.000707933 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.257283 (51.9523) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00242186 (0.489038) -Outpt time (%) = 0.00242257 (0.489182) -Other time (%) = 0.233102 (47.0695) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2874 0 -2213.3374 -2213.3374 -3383.5084 3383.5084 - 2875 4.0873747e-16 -2213.3374 -2213.3374 -3383.5084 3383.5084 -Loop time of 0.00517488 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373574 -2213.3373574 -2213.3373574 - Force two-norm initial, final = 0.0076394 0.0076394 - Force max component initial, final = 0.000707933 0.000707933 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.260333 (5030.71) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00246096 (47.5559) -Outpt time (%) = 0.00242257 (46.8141) -Other time (%) = -0.260041 (-5025.08) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 2950 0 -2213.267 -2213.267 -3390.271 3390.271 - 2960 1.4574506e-10 -2213.267 -2213.267 -3390.271 3390.271 - 2970 1.5980039e-09 -2213.267 -2213.267 -3390.271 3390.271 - 2980 7.8026561e-09 -2213.267 -2213.267 -3390.2708 3390.2708 - 2990 4.1936597e-08 -2213.267 -2213.267 -3390.2699 3390.2699 - 3000 1.6489009e-07 -2213.2671 -2213.2671 -3390.2668 3390.2668 - 3010 7.8232095e-07 -2213.2674 -2213.2674 -3390.2497 3390.2497 - 3020 2.8276892e-06 -2213.2687 -2213.2687 -3390.1775 3390.1775 - 3030 1.2077663e-05 -2213.2734 -2213.2734 -3389.7067 3389.7067 - 3040 3.2131267e-05 -2213.2867 -2213.2867 -3388.6469 3388.6469 - 3050 7.2886828e-05 -2213.3219 -2213.3219 -3385.42 3385.42 - 3060 3.9366116e-07 -2213.3369 -2213.3369 -3383.3665 3383.3665 - 3070 1.0511685e-07 -2213.337 -2213.337 -3383.4665 3383.4665 - 3080 3.0631318e-07 -2213.3372 -2213.3372 -3383.5085 3383.5085 - 3090 3.6617976e-08 -2213.3373 -2213.3373 -3383.3692 3383.3692 - 3100 2.0533972e-08 -2213.3373 -2213.3373 -3383.3501 3383.3501 - 3110 4.471123e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 - 3117 6.584217e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018 -Loop time of 0.492946 on 1 procs for 167 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26696085 -2213.33737238 -2213.33737354 - Force two-norm initial, final = 0.410783 0.0086436 - Force max component initial, final = 0.0411416 0.000542985 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 167 167 - -Pair time (%) = 0.245529 (49.8085) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00248241 (0.503588) -Outpt time (%) = 0.00242901 (0.492754) -Other time (%) = 0.242506 (49.1952) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.27283 Mbytes -Step Temp PotEng pe Press press - 3117 0 -2213.3374 -2213.3374 -3383.4018 3383.4018 - 3118 5.2325739e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018 -Loop time of 0.00526905 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737354 -2213.33737354 -2213.33737354 - Force two-norm initial, final = 0.0086436 0.0086436 - Force max component initial, final = 0.000542985 0.000542985 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.248614 (4718.38) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00251055 (47.6471) -Outpt time (%) = 0.00242901 (46.0995) -Other time (%) = -0.248284 (-4712.12) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Loop time of 47.8071 on 1 procs for 22 steps with 511 atoms - -TAD stats: - NEB time (%) = 13.7616 (28.7856) - Dynamics time (%) = 0 (0) - Quench time (%) = 0 (0) - Comm time (%) = 0 (0) - Output time (%) = 0 (0) - Other time (%) = 34.0456 (71.2144) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/tad/log.tad.28Mar11.linux.3 b/examples/tad/log.tad.28Mar11.linux.3 deleted file mode 100644 index 9a7fa788b6..0000000000 --- a/examples/tad/log.tad.28Mar11.linux.3 +++ /dev/null @@ -1,39 +0,0 @@ -LAMMPS (27 Mar 2011) -Running on 3 partitions of processors -Step CPU N M Status Barrier Margin t_lo delt_lo -1000 0.000 0 0 E 0.000 0.000 0.000 0.000 -1150 1.543 0 0 DF 2.957 0.000 0.000 17626.816 -1550 4.348 0 1 DF 0.510 0.049 0.000 1251.448 -1950 7.461 0 2 D 2.971 0.610 0.000 114049.225 -2350 10.432 0 3 D 0.510 0.867 0.000 3071.754 -2800 13.868 0 4 D 2.971 1.156 0.000 216085.667 -1550 13.868 1 1 E 0.510 0.000 1251.448 1251.448 -1650 14.838 1 0 DF 0.510 0.000 1251.448 227.532 -1750 15.811 1 1 D 0.510 0.461 1251.448 455.047 -1850 16.807 1 2 D 0.510 0.692 1251.448 682.596 -1950 17.784 1 3 D 0.510 0.923 1251.448 910.144 -2050 18.781 1 4 D 0.510 1.154 1251.448 1137.675 -1650 18.781 2 0 E 0.510 0.000 1478.980 227.532 -1850 20.399 2 0 DF 0.510 0.000 1478.980 455.054 -2050 22.028 2 1 D 0.510 0.549 1478.980 910.140 -2250 23.656 2 2 D 0.510 0.823 1478.980 1365.169 -2450 25.304 2 3 D 0.510 1.098 1478.980 1820.232 -1850 25.304 3 0 E 0.510 0.000 1934.033 455.054 -1950 26.326 3 0 DF 0.510 0.000 1934.033 227.541 -2050 27.381 3 1 D 0.510 0.461 1934.033 455.092 -2150 28.410 3 2 D 0.510 0.692 1934.033 682.654 -2250 29.439 3 3 D 0.510 0.923 1934.033 910.147 -2350 30.618 3 4 D 0.510 1.154 1934.033 1137.725 -1950 30.618 4 0 E 0.510 0.000 2161.574 227.541 -2100 32.278 4 0 DF 2.518 0.000 2161.574 8681.348 -2250 33.632 4 1 DF 0.510 0.045 2161.574 682.611 -2400 35.322 4 2 D 2.518 0.455 2161.574 26042.889 -2550 36.694 4 3 D 0.510 0.607 2161.574 1365.321 -2700 38.417 4 4 D 2.518 0.759 2161.574 43403.531 -2850 39.797 4 5 D 0.510 0.911 2161.574 2047.918 -3000 41.603 4 6 D 2.518 1.063 2161.574 60770.044 -2250 41.603 5 1 E 0.510 0.000 2844.185 682.611 -2450 43.345 5 0 DF 0.510 0.000 2844.185 455.071 -2700 45.402 5 1 D 0.510 0.617 2844.185 1023.952 -2950 47.493 5 2 D 0.510 0.960 2844.185 1592.756 -Loop time of 47.7979 on 3 procs for 2000 steps with 511 atoms diff --git a/examples/tad/log.tad.neb.28Mar11.linux.3 b/examples/tad/log.tad.neb.28Mar11.linux.3 deleted file mode 100644 index 3bee489bd7..0000000000 --- a/examples/tad/log.tad.neb.28Mar11.linux.3 +++ /dev/null @@ -1,487 +0,0 @@ -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1150 11.6554 6.62337 0.377272 0.761559 11.8694 5.1085 2.15591 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33 -1170 11.6512 6.62037 0.377248 0.761453 11.8653 5.10773 2.15515 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33 -1190 11.5433 6.54347 0.376636 0.758709 11.7601 5.08807 2.13555 2.7281 0 -2213.28 0.499996 -2208.19 1 -2210.33 -1210 9.72273 5.2217 0.36548 0.70781 9.99449 4.75847 1.8071 2.72903 0 -2213.28 0.499949 -2208.52 1 -2210.33 -1230 4.03625 1.89401 0.285681 0.33788 4.64048 3.01397 0.0693848 2.84058 0 -2213.29 0.503837 -2210.27 1 -2210.34 -1250 2.91187 0.632304 0.149015 0.285227 0.285227 2.95113 0 4.16068 0 -2213.32 0.483278 -2212.44 1 -2210.37 -1270 2.21864 0.412087 0.0735697 0.213012 0.213012 2.9596 0 5.43034 0 -2213.34 0.415854 -2210.57 1 -2210.38 -1290 1.26025 0.240655 0.0851694 0.274204 0.274204 2.95838 0 4.65566 0 -2213.34 0.426179 -2212.71 1 -2210.38 -1310 1.19063 0.562065 0.178273 1.12853 1.12853 2.97311 0 3.93499 0 -2213.34 0.442578 -2213.23 1 -2210.36 -1330 0.895322 0.472645 0.0176755 0.895322 0.895322 2.96769 0 3.68571 0 -2213.34 0.470276 -2213.3 1 -2210.37 -1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 -1370 0.335823 0.115843 0.00293641 0.223928 0.223928 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 -1390 0.335758 0.115176 0.00292783 0.222641 0.222641 2.95802 0 3.61669 0 -2213.34 0.479095 -2213.29 1 -2210.38 -1410 0.334544 0.102935 0.0027735 0.199029 0.199029 2.9579 0 3.61655 0 -2213.34 0.479146 -2213.29 1 -2210.38 -1430 0.315628 0.0285281 0.00192657 0.0510591 0.0510591 2.95743 0 3.61286 0 -2213.34 0.480234 -2213.29 1 -2210.38 -1450 0.119947 0.0618074 0.00138469 0.119947 0.119947 2.95758 0 3.56152 0 -2213.34 0.49978 -2213.23 1 -2210.38 -1470 0.0579776 0.029747 0.000739585 0.0579776 0.0579776 2.95744 0 3.56502 0 -2213.34 0.503437 -2213.22 1 -2210.38 -1490 0.0278376 0.0143442 0.000335725 0.0278376 0.0278376 2.9574 0 3.571 0 -2213.34 0.501089 -2213.24 1 -2210.38 -1510 0.00809973 0.00339832 0.000224324 0.00662292 0.00662292 2.95739 0 3.57185 0 -2213.34 0.500243 -2213.24 1 -2210.38 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1550 0.997487 0.231841 0.377272 0.469509 0.99882 0.492541 0.448998 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24 -1570 0.99736 0.231816 0.377248 0.469487 0.998693 0.492536 0.448994 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24 -1590 0.994079 0.231185 0.376636 0.468915 0.995416 0.492412 0.448881 1.93121 0 -2213.28 0.499998 -2212.79 1 -2213.24 -1610 0.933531 0.219448 0.365631 0.4586 0.93495 0.490188 0.446871 1.93068 0 -2213.28 0.499962 -2212.79 1 -2213.24 -1630 0.375577 0.0561858 0.287182 0.375577 0.308748 0.474594 0.435012 1.92179 0 -2213.29 0.499365 -2212.81 1 -2213.25 -1650 0.305843 0.0564951 0.146318 0.173362 0.305756 0.502736 0.494561 1.78494 0 -2213.33 0.504227 -2212.82 1 -2213.32 -1670 0.0660515 0.0139069 0.0286019 0.0581794 0.0660189 0.510608 0.509844 1.73932 0 -2213.34 0.503366 -2212.83 1 -2213.34 -1690 0.0938827 0.00850809 0.0658485 0.0871284 0.0939675 0.510236 0.510117 1.7431 0 -2213.34 0.498559 -2212.83 1 -2213.34 -1710 0.015938 0.0015162 0.0106223 0.0153275 0.0159323 0.5101 0.510089 1.74154 0 -2213.34 0.500123 -2212.83 1 -2213.34 -1716 0.00937149 0.00102351 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1716 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 -1717 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1950 9.66579 5.33469 0.377272 0.420868 10.0934 3.90418 0.943966 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32 -1970 9.66276 5.33259 0.377248 0.420812 10.0906 3.90365 0.943439 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32 -1990 9.58501 5.27857 0.376636 0.419364 10.018 3.89012 0.929915 2.04885 0 -2213.28 0.500002 -2209.39 1 -2210.32 -2010 8.24737 4.3339 0.365508 0.392952 8.78496 3.65982 0.699697 2.0491 0 -2213.28 0.500082 -2209.62 1 -2210.32 -2030 2.90751 1.32314 0.285411 0.255973 0.255973 2.96135 0 2.151 0 -2213.29 0.509189 -2210.93 1 -2210.33 -2050 1.8118 0.323286 0.191894 0.184345 0.184345 2.96791 0 2.47639 0 -2213.32 0.426354 -2212.42 1 -2210.35 -2070 0.91671 0.235455 0.122249 0.130442 0.130442 2.96954 0 2.24338 0 -2213.33 0.419591 -2212.14 1 -2210.36 -2090 0.396851 0.21211 0.0812484 0.0752039 0.0752039 2.97033 0 2.23813 0 -2213.33 0.478539 -2211.6 1 -2210.36 -2110 0.179174 0.0738539 0.0513511 0.0489922 0.0489922 2.97062 0 2.23658 0 -2213.34 0.493184 -2211.44 1 -2210.36 -2130 0.205743 0.112934 0.033966 0.0336078 0.0336078 2.97071 0 2.24428 0 -2213.34 0.497571 -2211.38 1 -2210.37 -2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 -2170 0.127931 0.0713768 0.0163295 0.0176184 0.0176184 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 -2190 0.127142 0.0709263 0.0163276 0.0176159 0.0176159 2.9707 0 2.24796 0 -2213.34 0.498359 -2211.34 1 -2210.37 -2210 0.112633 0.0626267 0.0162914 0.0175702 0.0175702 2.9707 0 2.248 0 -2213.34 0.498367 -2211.34 1 -2210.37 -2230 0.0489489 0.0243788 0.015609 0.0168856 0.0168856 2.97069 0 2.24866 0 -2213.34 0.498505 -2211.34 1 -2210.37 -2250 0.0128754 0.00397205 0.00914949 0.0105864 0.0105864 2.97067 0 2.25308 0 -2213.34 0.49915 -2211.32 1 -2210.37 -2263 0.00946178 0.00261171 0.00794995 0.00939525 0.00939525 2.97066 0 2.25378 0 -2213.34 0.499217 -2211.32 1 -2210.37 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2350 1.04323 0.23682 0.377272 0.528633 1.04504 0.499935 0.543083 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32 -2370 1.0431 0.236795 0.377248 0.528564 1.0449 0.49993 0.543078 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32 -2390 1.03964 0.236164 0.376636 0.52677 1.04145 0.499792 0.542961 1.80322 0 -2213.28 0.500003 -2212.78 1 -2213.32 -2410 0.975729 0.224408 0.365622 0.493823 0.977684 0.497323 0.54084 1.80267 0 -2213.28 0.500052 -2212.78 1 -2213.32 -2430 0.313898 0.0651164 0.286579 0.21056 0.31975 0.479891 0.523927 1.79411 0 -2213.29 0.500889 -2212.81 1 -2213.33 -2450 0.368714 0.0658953 0.143978 0.147406 0.368888 0.504843 0.515405 1.74252 0 -2213.33 0.49593 -2212.82 1 -2213.34 -2470 0.0774982 0.0147639 0.0415413 0.0480402 0.0811687 0.509946 0.510594 1.74615 0 -2213.34 0.492687 -2212.83 1 -2213.34 -2490 0.0296877 0.00551982 0.0272649 0.0138884 0.0320966 0.509846 0.510355 1.74093 0 -2213.34 0.497743 -2212.83 1 -2213.34 -2510 0.0222406 0.00287926 0.0222406 0.00802056 0.0205251 0.509891 0.510271 1.74079 0 -2213.34 0.498679 -2212.83 1 -2213.34 -2527 0.00967123 0.00197849 0.00613088 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2527 0.010164 0.00221896 0.00613088 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 -2547 0.0101634 0.00221894 0.00613027 0.00481407 0.0101634 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 -2567 0.010149 0.0022186 0.00611473 0.00480409 0.010149 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 -2584 0.00999437 0.00221473 0.00594804 0.00469678 0.00999437 0.510098 0.510109 1.74091 0 -2213.34 0.500875 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2800 11.0399 6.46908 0.377272 0.825083 11.3892 4.43199 1.43082 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28 -2820 11.0359 6.46633 0.377248 0.825009 11.3854 4.4313 1.43014 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28 -2840 10.9344 6.39578 0.376636 0.823086 11.2884 4.41366 1.41258 2.15145 0 -2213.28 0.500002 -2208.87 1 -2210.28 -2860 9.20859 5.17667 0.365481 0.787236 9.65277 4.11769 1.11805 2.15179 0 -2213.28 0.500088 -2209.16 1 -2210.28 -2880 3.20288 1.49713 0.285234 0.393643 0.393643 2.98421 0 2.26254 0 -2213.29 0.50896 -2210.65 1 -2210.3 -2900 3.40331 1.53436 0.159731 0.294584 0.294584 2.97084 0 2.56277 0 -2213.32 0.408982 -2212.36 1 -2210.35 -2920 1.19524 0.681719 0.121667 0.117788 0.117788 2.96965 0 2.39729 0 -2213.33 0.400443 -2212.36 1 -2210.36 -2940 0.609388 0.284608 0.0615082 0.0601282 0.0601282 2.97048 0 2.27611 0 -2213.33 0.505136 -2211.21 1 -2210.36 -2960 0.066563 0.0218099 0.0492357 0.0480547 0.0480547 2.97057 0 2.27859 0 -2213.34 0.50329 -2211.25 1 -2210.36 -2980 0.0458954 0.0127066 0.0441669 0.0427633 0.0427633 2.9706 0 2.27959 0 -2213.34 0.502755 -2211.26 1 -2210.37 -3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 -3020 0.0851005 0.042605 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 -3040 0.0845841 0.0422986 0.0128524 0.0135723 0.0135723 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 -3060 0.0751118 0.0366524 0.0128306 0.0135485 0.0135485 2.97065 0 2.26719 0 -2213.34 0.498188 -2211.3 1 -2210.37 -3080 0.0377055 0.022783 0.0123463 0.0130421 0.0130421 2.97065 0 2.26701 0 -2213.34 0.49843 -2211.3 1 -2210.37 -3100 0.0333719 0.0194216 0.0069713 0.00762863 0.00762863 2.97064 0 2.26555 0 -2213.34 0.500451 -2211.28 1 -2210.37 -3105 0.00924307 0.00347619 0.00683845 0.00748907 0.00748907 2.97064 0 2.26545 0 -2213.34 0.50042 -2211.28 1 -2210.37 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1650 1.04323 0.254204 0.469509 0.437271 1.04342 0.490208 0.543327 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29 -1670 1.04311 0.254178 0.469487 0.437252 1.04329 0.490203 0.543322 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29 -1690 1.03988 0.253523 0.468915 0.436762 1.04007 0.490077 0.543191 1.79102 0 -2213.24 0.499996 -2212.75 1 -2213.29 -1710 0.980544 0.241339 0.458605 0.427805 0.980738 0.487814 0.54085 1.79071 0 -2213.24 0.499931 -2212.75 1 -2213.29 -1730 0.392925 0.070632 0.375934 0.32886 0.393102 0.471903 0.523603 1.78673 0 -2213.25 0.498691 -2212.77 1 -2213.3 -1750 0.315643 0.0548588 0.173453 0.139362 0.316436 0.502085 0.514484 1.75517 0 -2213.32 0.491871 -2212.82 1 -2213.33 -1770 0.0836219 0.0149353 0.0611587 0.0714119 0.0842677 0.510189 0.509993 1.7481 0 -2213.34 0.499239 -2212.83 1 -2213.34 -1790 0.0820862 0.0110115 0.0345932 0.0354318 0.0821162 0.510122 0.510179 1.74275 0 -2213.34 0.499823 -2212.83 1 -2213.34 -1810 0.0132645 0.00114201 0.0132645 0.0102348 0.0128348 0.510035 0.510101 1.74254 0 -2213.34 0.499933 -2212.83 1 -2213.34 -1824 0.00661539 0.000714038 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1824 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 -1825 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1750 1.04284 0.261627 0.469509 0.485909 1.04532 0.49243 0.559283 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3 -1770 1.04272 0.261601 0.469487 0.485854 1.04519 0.492425 0.559278 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3 -1790 1.03942 0.260948 0.468915 0.484436 1.0419 0.492299 0.559155 1.73643 0 -2213.24 0.500001 -2212.74 1 -2213.3 -1810 0.978646 0.248805 0.458598 0.458528 0.981277 0.49004 0.556922 1.73655 0 -2213.24 0.500025 -2212.75 1 -2213.3 -1830 0.382002 0.0766396 0.375475 0.249481 0.387441 0.474704 0.538515 1.74043 0 -2213.25 0.500349 -2212.77 1 -2213.31 -1850 0.332152 0.0602748 0.173138 0.113594 0.333604 0.502554 0.517733 1.74541 0 -2213.32 0.49102 -2212.81 1 -2213.33 -1870 0.0883173 0.0154087 0.0634502 0.0603986 0.0909643 0.510136 0.510641 1.74059 0 -2213.34 0.493269 -2212.83 1 -2213.34 -1890 0.0854635 0.00968635 0.0418161 0.0645812 0.0853611 0.510085 0.510227 1.74431 0 -2213.34 0.502231 -2212.83 1 -2213.34 -1910 0.0158716 0.00165467 0.0158716 0.0113115 0.0156279 0.510017 0.510146 1.74172 0 -2213.34 0.500515 -2212.83 1 -2213.34 -1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 -1930 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1850 1.03888 0.258546 0.469509 0.34231 1.03913 0.495895 0.551699 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29 -1870 1.03876 0.25852 0.469487 0.342283 1.039 0.49589 0.551694 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29 -1890 1.03554 0.25786 0.468915 0.341573 1.03578 0.495765 0.551554 1.77756 0 -2213.24 0.499996 -2212.74 1 -2213.29 -1910 0.976161 0.245586 0.458601 0.328746 0.976408 0.493526 0.549031 1.77731 0 -2213.24 0.499932 -2212.74 1 -2213.29 -1930 0.388696 0.0721148 0.375688 0.23815 0.388876 0.477929 0.528255 1.77449 0 -2213.25 0.498708 -2212.77 1 -2213.3 -1950 0.322139 0.0547331 0.17394 0.122024 0.323173 0.503617 0.513746 1.75128 0 -2213.32 0.492611 -2212.81 1 -2213.33 -1970 0.0792069 0.0148936 0.0609789 0.0296465 0.0799153 0.510045 0.510968 1.74857 0 -2213.34 0.498945 -2212.83 1 -2213.34 -1990 0.0717325 0.00922189 0.0353019 0.0333551 0.0717505 0.510086 0.510214 1.74291 0 -2213.34 0.499919 -2212.83 1 -2213.34 -2010 0.0146049 0.00128062 0.0146049 0.0109095 0.0138486 0.510037 0.51011 1.74269 0 -2213.34 0.499985 -2212.83 1 -2213.34 -2024 0.00730227 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2024 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 -2025 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1950 1.04658 0.272824 0.469509 0.501521 1.04685 0.535735 0.52145 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22 -1970 1.04646 0.272798 0.469487 0.501492 1.04673 0.53573 0.521445 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22 -1990 1.04341 0.272125 0.468915 0.500734 1.04368 0.535603 0.521323 1.72855 0 -2213.24 0.500005 -2212.7 1 -2213.22 -2010 0.98738 0.25963 0.458607 0.487117 0.987669 0.533314 0.519115 1.72872 0 -2213.24 0.5001 -2212.7 1 -2213.22 -2030 0.453268 0.0837992 0.376219 0.392432 0.453877 0.515452 0.502012 1.73336 0 -2213.25 0.501724 -2212.73 1 -2213.23 -2050 0.317313 0.0492381 0.174992 0.194783 0.317325 0.511265 0.50793 1.74612 0 -2213.32 0.501603 -2212.81 1 -2213.31 -2070 0.0794155 0.0136423 0.0560461 0.0372835 0.0792902 0.510298 0.510738 1.74044 0 -2213.34 0.498539 -2212.83 1 -2213.34 -2090 0.0603955 0.00875978 0.0307324 0.0251612 0.0604301 0.510148 0.510161 1.74443 0 -2213.34 0.501497 -2212.83 1 -2213.34 -2110 0.0134192 0.00108978 0.0134192 0.0121379 0.0134935 0.510092 0.510091 1.74198 0 -2213.34 0.500189 -2212.83 1 -2213.34 -2124 0.00710228 0.000711432 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2124 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 -2125 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 1.0445 0.255151 0.469509 0.444116 1.04494 0.489093 0.557769 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31 -2070 1.04437 0.255126 0.469487 0.444059 1.04481 0.489088 0.557764 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31 -2090 1.04107 0.254481 0.468915 0.442589 1.04151 0.488962 0.557634 1.78015 0 -2213.24 0.499996 -2212.75 1 -2213.31 -2110 0.980321 0.242484 0.458597 0.415671 0.980779 0.486693 0.555286 1.7799 0 -2213.24 0.499922 -2212.75 1 -2213.31 -2130 0.378293 0.0712051 0.375376 0.202584 0.378788 0.471274 0.535141 1.77699 0 -2213.25 0.498483 -2212.78 1 -2213.31 -2150 0.331507 0.0578658 0.173556 0.13232 0.3327 0.501863 0.515313 1.75216 0 -2213.32 0.491098 -2212.82 1 -2213.33 -2170 0.0730576 0.0143627 0.0586407 0.0185188 0.0739207 0.510181 0.511099 1.74861 0 -2213.34 0.49933 -2212.83 1 -2213.34 -2190 0.0964106 0.00852229 0.0701176 0.0639029 0.0964171 0.510194 0.510292 1.74188 0 -2213.34 0.500303 -2212.83 1 -2213.34 -2210 0.0156796 0.00150999 0.0117599 0.00904826 0.0156845 0.510093 0.510107 1.74203 0 -2213.34 0.500045 -2212.83 1 -2213.34 -2216 0.00980696 0.000921796 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2216 0.00984731 0.000927893 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 -2217 0.00984731 0.000927893 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1850 0.981907 0.210156 0.437271 0.33614 0.981976 0.505479 0.501303 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29 -1870 0.981783 0.210134 0.437252 0.336119 0.981852 0.505475 0.501298 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29 -1890 0.978592 0.209555 0.436762 0.335588 0.978662 0.505362 0.501174 1.81299 0 -2213.29 0.499999 -2212.78 1 -2213.29 -1910 0.919738 0.198795 0.427801 0.325992 0.919813 0.503353 0.498951 1.81277 0 -2213.29 0.499978 -2212.79 1 -2213.29 -1930 0.327953 0.0558812 0.327953 0.257002 0.317156 0.490415 0.482494 1.81009 0 -2213.3 0.499645 -2212.81 1 -2213.29 -1950 0.310691 0.0542981 0.141794 0.119776 0.310763 0.507763 0.504145 1.76178 0 -2213.33 0.5029 -2212.82 1 -2213.33 -1970 0.0777893 0.0109954 0.0705257 0.0406362 0.0776658 0.509714 0.510614 1.74409 0 -2213.34 0.501699 -2212.83 1 -2213.34 -1990 0.0369547 0.00452618 0.0297545 0.018503 0.0371449 0.509965 0.510031 1.74403 0 -2213.34 0.498928 -2212.83 1 -2213.34 -2010 0.0305468 0.0028626 0.0172222 0.0129669 0.0306436 0.51004 0.510035 1.7419 0 -2213.34 0.499733 -2212.83 1 -2213.34 -2020 0.00857419 0.000717184 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2020 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 -2021 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 1.06816 0.23287 0.437271 0.689328 1.06817 0.533582 0.525644 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28 -2070 1.06803 0.232844 0.437252 0.68926 1.06803 0.533576 0.525641 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28 -2090 1.06462 0.232184 0.436762 0.687498 1.06463 0.533438 0.525544 1.74355 0 -2213.29 0.500001 -2212.76 1 -2213.28 -2110 1.00183 0.219926 0.4278 0.654882 1.00184 0.530962 0.523809 1.74341 0 -2213.29 0.500027 -2212.76 1 -2213.28 -2130 0.364028 0.0569251 0.327436 0.276671 0.364071 0.513543 0.510944 1.74296 0 -2213.3 0.500439 -2212.78 1 -2213.3 -2150 0.336522 0.0521192 0.142419 0.243493 0.336573 0.513489 0.509791 1.7464 0 -2213.33 0.502275 -2212.82 1 -2213.33 -2170 0.127261 0.0172089 0.0747287 0.0442807 0.127263 0.50992 0.511029 1.74436 0 -2213.34 0.499921 -2212.83 1 -2213.34 -2190 0.073988 0.0103244 0.0524331 0.0255024 0.0739926 0.509878 0.510557 1.7438 0 -2213.34 0.499902 -2212.83 1 -2213.34 -2210 0.0288354 0.00375284 0.0176777 0.00979293 0.0288466 0.510089 0.510124 1.74219 0 -2213.34 0.500035 -2212.83 1 -2213.34 -2227 0.00937128 0.00083182 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2227 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 -2228 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2250 1.04287 0.218919 0.437271 0.748959 1.04307 0.511728 0.479017 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26 -2270 1.04275 0.218896 0.437252 0.748921 1.04294 0.511723 0.479014 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26 -2290 1.03955 0.218315 0.436762 0.747947 1.03974 0.511592 0.478938 1.81622 0 -2213.29 0.500001 -2212.78 1 -2213.26 -2310 0.980544 0.207525 0.427809 0.729822 0.98074 0.509254 0.477596 1.81586 0 -2213.29 0.50002 -2212.78 1 -2213.26 -2330 0.461735 0.0615012 0.329122 0.461735 0.364978 0.492267 0.473499 1.81118 0 -2213.3 0.500313 -2212.81 1 -2213.28 -2350 0.310395 0.0502434 0.147267 0.178366 0.31044 0.50813 0.503663 1.76363 0 -2213.33 0.50231 -2212.82 1 -2213.33 -2370 0.0813051 0.0101348 0.0740651 0.0629995 0.0814367 0.509633 0.510567 1.74704 0 -2213.34 0.501225 -2212.83 1 -2213.34 -2390 0.0410537 0.00446406 0.0321619 0.031961 0.0411064 0.509984 0.51002 1.74297 0 -2213.34 0.499673 -2212.83 1 -2213.34 -2410 0.0350811 0.00326861 0.0184579 0.0169826 0.0351173 0.510052 0.510044 1.74189 0 -2213.34 0.499805 -2212.83 1 -2213.34 -2420 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2420 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 -2421 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2450 0.994296 0.202592 0.437271 0.222772 0.994737 0.512259 0.5502 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33 -2470 0.994171 0.20257 0.437252 0.222759 0.994613 0.512254 0.550195 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33 -2490 0.990966 0.202006 0.436762 0.222431 0.991408 0.512138 0.550058 1.73927 0 -2213.29 0.499999 -2212.78 1 -2213.33 -2510 0.931835 0.191528 0.4278 0.216371 0.932296 0.510064 0.547599 1.73916 0 -2213.29 0.499984 -2212.78 1 -2213.33 -2530 0.327583 0.0522569 0.327583 0.141092 0.326228 0.496393 0.527785 1.7389 0 -2213.3 0.499684 -2212.8 1 -2213.33 -2550 0.328018 0.055305 0.144909 0.0744174 0.328349 0.509583 0.514932 1.7459 0 -2213.33 0.496259 -2212.82 1 -2213.34 -2570 0.11779 0.0151659 0.0758845 0.0313355 0.11805 0.509664 0.51102 1.74654 0 -2213.34 0.497947 -2212.83 1 -2213.34 -2590 0.0712323 0.00962094 0.0540428 0.0194492 0.0714806 0.509719 0.510585 1.74487 0 -2213.34 0.498723 -2212.83 1 -2213.34 -2610 0.0300608 0.0037913 0.0182772 0.00569048 0.0300424 0.510067 0.51015 1.74157 0 -2213.34 0.500369 -2212.83 1 -2213.34 -2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 -2628 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1950 0.997919 0.221204 0.33614 0.333397 0.998738 0.518465 0.540505 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31 -1970 0.997795 0.221181 0.336119 0.333377 0.998615 0.51846 0.5405 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31 -1990 0.994607 0.220571 0.335588 0.332855 0.995429 0.518332 0.540371 1.75275 0 -2213.29 0.500003 -2212.77 1 -2213.31 -2010 0.935821 0.209238 0.325989 0.323372 0.936703 0.516022 0.538057 1.75269 0 -2213.29 0.500051 -2212.77 1 -2213.31 -2030 0.348349 0.0576607 0.256932 0.240451 0.350796 0.498254 0.52012 1.75327 0 -2213.29 0.500922 -2212.79 1 -2213.31 -2050 0.325858 0.0594428 0.121566 0.121106 0.325857 0.507736 0.51271 1.74437 0 -2213.33 0.49933 -2212.82 1 -2213.33 -2070 0.0822712 0.0152207 0.0322371 0.0377336 0.0840189 0.511317 0.511303 1.74544 0 -2213.34 0.495622 -2212.83 1 -2213.34 -2090 0.0267698 0.00373441 0.0125378 0.00975336 0.0268072 0.510208 0.510239 1.74664 0 -2213.34 0.500198 -2212.83 1 -2213.34 -2110 0.0259636 0.00277018 0.0120379 0.0124437 0.0259851 0.510138 0.510155 1.74375 0 -2213.34 0.499888 -2212.83 1 -2213.34 -2125 0.00966941 0.000778797 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2125 0.00966719 0.000852177 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 -2126 0.00966719 0.000852177 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 1.0029 0.226947 0.33614 0.56781 1.00299 0.529868 0.523141 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28 -2070 1.00278 0.226924 0.336119 0.567736 1.00287 0.529863 0.523137 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28 -2090 0.99956 0.22634 0.335588 0.565841 0.999654 0.529733 0.523038 1.68204 0 -2213.29 0.499999 -2212.76 1 -2213.28 -2110 0.940239 0.215468 0.325985 0.53125 0.94034 0.527397 0.521242 1.68236 0 -2213.29 0.499977 -2212.76 1 -2213.28 -2130 0.352214 0.0621839 0.256843 0.290692 0.35263 0.509426 0.506624 1.69058 0 -2213.29 0.499469 -2212.78 1 -2213.29 -2150 0.346483 0.0677538 0.126792 0.172126 0.347213 0.511196 0.511793 1.75095 0 -2213.33 0.493454 -2212.81 1 -2213.33 -2170 0.0806858 0.0141501 0.0417583 0.0573244 0.0820847 0.511042 0.510767 1.75282 0 -2213.34 0.501133 -2212.83 1 -2213.34 -2190 0.0780329 0.00817447 0.030645 0.0767452 0.0784496 0.510285 0.510238 1.74497 0 -2213.34 0.502213 -2212.83 1 -2213.34 -2210 0.0188017 0.00191346 0.0131587 0.018631 0.0193436 0.510164 0.510183 1.7432 0 -2213.34 0.500727 -2212.83 1 -2213.34 -2230 0.0250467 0.00196804 0.00823152 0.0250467 0.01857 0.510126 0.510129 1.74291 0 -2213.34 0.500079 -2212.83 1 -2213.34 -2236 0.00951366 0.000827147 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2236 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 -2237 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2150 1.06394 0.242878 0.33614 0.745372 1.06394 0.532151 0.507541 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26 -2170 1.0638 0.242852 0.336119 0.745266 1.0638 0.532146 0.507537 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26 -2190 1.06023 0.242168 0.335588 0.742552 1.06023 0.531997 0.507453 1.73685 0 -2213.29 0.500003 -2212.75 1 -2213.26 -2210 0.994362 0.229462 0.32598 0.692805 0.994362 0.529336 0.505937 1.73688 0 -2213.29 0.500053 -2212.76 1 -2213.26 -2230 0.364883 0.0566757 0.256713 0.320454 0.36492 0.509481 0.493441 1.73939 0 -2213.29 0.500921 -2212.78 1 -2213.27 -2250 0.373483 0.071274 0.132675 0.216457 0.37358 0.511027 0.506977 1.75424 0 -2213.33 0.499109 -2212.81 1 -2213.32 -2270 0.0825645 0.0162987 0.0351032 0.0518506 0.0824026 0.511489 0.510813 1.75518 0 -2213.34 0.49849 -2212.83 1 -2213.34 -2290 0.0489606 0.0065091 0.020071 0.0416946 0.0491796 0.510276 0.510172 1.74714 0 -2213.34 0.501942 -2212.83 1 -2213.34 -2310 0.0266206 0.0031489 0.0108576 0.0256646 0.0267344 0.510184 0.51013 1.74459 0 -2213.34 0.500376 -2212.83 1 -2213.34 -2330 0.0124618 0.00154357 0.00672691 0.0106036 0.0124415 0.510139 0.510119 1.74358 0 -2213.34 0.499793 -2212.83 1 -2213.34 -2333 0.00990034 0.00107295 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2333 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 -2334 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2250 0.996415 0.226541 0.33614 0.294715 0.998142 0.507062 0.541521 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32 -2270 0.996288 0.226516 0.336119 0.294694 0.998016 0.507057 0.541516 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32 -2290 0.993027 0.225873 0.335588 0.294144 0.99476 0.506929 0.541384 1.75559 0 -2213.29 0.500004 -2212.78 1 -2213.32 -2310 0.932829 0.213927 0.325987 0.284121 0.934675 0.50463 0.539014 1.7554 0 -2213.29 0.500067 -2212.78 1 -2213.32 -2330 0.317772 0.0558429 0.256826 0.194665 0.322529 0.487675 0.520672 1.75348 0 -2213.29 0.501174 -2212.8 1 -2213.32 -2350 0.336471 0.058994 0.125201 0.0813743 0.337252 0.505663 0.5149 1.74235 0 -2213.33 0.494492 -2212.82 1 -2213.34 -2370 0.0805508 0.0152189 0.0341883 0.0511 0.0823246 0.510855 0.510463 1.75083 0 -2213.34 0.492865 -2212.83 1 -2213.34 -2390 0.0429446 0.00673353 0.0202532 0.0185029 0.0428344 0.510144 0.510179 1.74345 0 -2213.34 0.502622 -2212.83 1 -2213.34 -2410 0.0184444 0.00219777 0.0101706 0.00892228 0.0184911 0.5101 0.510129 1.74292 0 -2213.34 0.500302 -2212.83 1 -2213.34 -2421 0.00886009 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2421 0.00878744 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 -2422 0.00878744 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2350 1.04273 0.240655 0.33614 0.508249 1.04401 0.527557 0.526184 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28 -2370 1.0426 0.240629 0.336119 0.508207 1.04388 0.527551 0.526179 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28 -2390 1.03932 0.239956 0.335588 0.5071 1.0406 0.52741 0.526059 1.76273 0 -2213.29 0.500007 -2212.76 1 -2213.28 -2410 0.978793 0.227464 0.32599 0.486861 0.980188 0.524858 0.523892 1.76246 0 -2213.29 0.50013 -2212.76 1 -2213.29 -2430 0.371763 0.0583308 0.256947 0.300972 0.37612 0.504695 0.507551 1.75915 0 -2213.29 0.502365 -2212.79 1 -2213.29 -2450 0.338848 0.0691689 0.122243 0.180359 0.338853 0.5096 0.51009 1.74028 0 -2213.33 0.501023 -2212.82 1 -2213.33 -2470 0.092183 0.0202091 0.0318257 0.0591619 0.0945665 0.511374 0.510966 1.75436 0 -2213.34 0.491425 -2212.83 1 -2213.34 -2490 0.0963363 0.0144314 0.0440435 0.0324312 0.0971622 0.510364 0.510383 1.74148 0 -2213.34 0.503903 -2212.83 1 -2213.34 -2510 0.0405848 0.0036363 0.0186432 0.0156764 0.0407552 0.510144 0.510144 1.74223 0 -2213.34 0.500904 -2212.83 1 -2213.34 -2526 0.00967745 0.00195758 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2526 0.0101524 0.00221708 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 -2546 0.0101522 0.00221703 0.0038585 0.00407655 0.0101522 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 -2566 0.0101476 0.00221581 0.00385645 0.00407535 0.0101476 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 -2586 0.010062 0.002193 0.00381945 0.0040536 0.010062 0.510119 0.510117 1.74224 0 -2213.34 0.500743 -2212.83 1 -2213.34 -2590 0.00999691 0.00217513 0.00379201 0.00403716 0.00999691 0.510119 0.510117 1.74225 0 -2213.34 0.500738 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2100 10.2118 6.13448 0.333397 0.691048 10.5287 4.03029 1.49548 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77 -2120 10.2084 6.13211 0.333377 0.690971 10.5254 4.0297 1.4949 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77 -2140 10.1208 6.07103 0.332855 0.689009 10.4416 4.0146 1.47985 1.96601 0 -2213.31 0.499998 -2209.29 1 -2210.77 -2160 8.62177 5.00813 0.323257 0.652414 9.01598 3.75933 1.22555 1.96694 0 -2213.31 0.500016 -2209.55 1 -2210.77 -2180 2.95223 1.29528 0.236832 0.265951 0.265951 2.52594 0 2.08787 0 -2213.31 0.507924 -2210.88 1 -2210.79 -2200 0.960646 0.349523 0.173565 0.203148 0.203148 2.52524 0 2.24095 0 -2213.32 0.505671 -2211.35 1 -2210.79 -2220 0.405569 0.059463 0.103759 0.131658 0.131658 2.52247 0 2.23822 0 -2213.33 0.490478 -2211.49 1 -2210.81 -2240 0.358252 0.105699 0.0522882 0.0680958 0.0680958 2.51896 0 2.23869 0 -2213.34 0.4963 -2211.42 1 -2210.82 -2260 0.135058 0.0667444 0.0406034 0.0494972 0.0494972 2.51864 0 2.25231 0 -2213.34 0.499907 -2211.41 1 -2210.82 -2280 0.119565 0.0661889 0.0256169 0.0313618 0.0313618 2.51823 0 2.25889 0 -2213.34 0.500182 -2211.41 1 -2210.82 -2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 -2320 0.0842666 0.0464656 0.0212473 0.0260477 0.0260477 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 -2340 0.0837842 0.04617 0.0212455 0.0260455 0.0260455 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 -2360 0.074964 0.0407291 0.0212113 0.026004 0.026004 2.51814 0 2.26102 0 -2213.34 0.500131 -2211.41 1 -2210.82 -2380 0.0367864 0.0172307 0.0205054 0.025147 0.025147 2.51813 0 2.26154 0 -2213.34 0.500166 -2211.41 1 -2210.82 -2400 0.0514076 0.0285844 0.0112449 0.013903 0.013903 2.518 0 2.26706 0 -2213.34 0.500245 -2211.41 1 -2210.82 -2415 0.00956962 0.0017633 0.00710127 0.00887173 0.00887173 2.51796 0 2.26996 0 -2213.34 0.500288 -2211.42 1 -2210.82 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2250 1.02668 0.231587 0.333397 0.402399 1.02688 0.535566 0.523543 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3 -2270 1.02655 0.231563 0.333377 0.402367 1.02675 0.53556 0.523538 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3 -2290 1.02324 0.230939 0.332855 0.401554 1.02344 0.535423 0.523408 1.74201 0 -2213.31 0.499999 -2212.77 1 -2213.3 -2310 0.962197 0.219348 0.323371 0.386758 0.962414 0.532957 0.521076 1.74185 0 -2213.31 0.499974 -2212.78 1 -2213.3 -2330 0.347275 0.0608878 0.240338 0.268402 0.347942 0.514008 0.503436 1.74059 0 -2213.31 0.49951 -2212.8 1 -2213.3 -2350 0.343751 0.0639803 0.121885 0.113218 0.344074 0.510887 0.511593 1.74046 0 -2213.33 0.496403 -2212.82 1 -2213.33 -2370 0.0799157 0.0136883 0.0704584 0.0605622 0.0798817 0.510054 0.510156 1.74531 0 -2213.34 0.49861 -2212.83 1 -2213.34 -2390 0.0325862 0.00467599 0.0301488 0.0250515 0.0325966 0.510002 0.510065 1.74339 0 -2213.34 0.501291 -2212.83 1 -2213.34 -2410 0.0277898 0.00427192 0.0193737 0.0205939 0.0278062 0.510058 0.510069 1.74283 0 -2213.34 0.49996 -2212.83 1 -2213.34 -2430 0.0115472 0.00143779 0.00458108 0.00554618 0.0115587 0.510099 0.510098 1.74269 0 -2213.34 0.499944 -2212.83 1 -2213.34 -2431 0.00579851 0.000650075 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2431 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 -2432 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2400 10.2235 6.14088 0.333397 0.560941 10.5304 4.06096 1.54124 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79 -2420 10.2201 6.1385 0.333377 0.560887 10.5271 4.06037 1.54065 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79 -2440 10.1323 6.07713 0.332855 0.559496 10.4429 4.04524 1.52554 1.96552 0 -2213.31 0.5 -2209.26 1 -2210.79 -2460 8.62948 5.00926 0.323256 0.533609 9.01248 3.78943 1.27028 1.96637 0 -2213.31 0.500041 -2209.52 1 -2210.79 -2480 2.97111 1.29084 0.236868 0.275829 0.275829 2.51426 0 2.08784 0 -2213.31 0.507861 -2210.86 1 -2210.8 -2500 0.959443 0.351175 0.173619 0.172681 0.172681 2.51292 0 2.24331 0 -2213.32 0.50556 -2211.33 1 -2210.81 -2520 0.38588 0.0603714 0.103802 0.0912192 0.0912192 2.51462 0 2.24375 0 -2213.33 0.491583 -2211.47 1 -2210.81 -2540 0.288587 0.0726165 0.0538558 0.0609575 0.0609575 2.51719 0 2.24671 0 -2213.34 0.497432 -2211.41 1 -2210.82 -2560 0.202676 0.106656 0.0382176 0.0309594 0.0309594 2.51749 0 2.26086 0 -2213.34 0.500857 -2211.41 1 -2210.82 -2580 0.0429794 0.0221957 0.0299599 0.0238534 0.0238534 2.51766 0 2.26336 0 -2213.34 0.500746 -2211.41 1 -2210.82 -2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 -2620 0.0322623 0.0175093 0.0158229 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 -2640 0.0320965 0.0174025 0.0158216 0.0127778 0.0127778 2.51787 0 2.26631 0 -2213.34 0.499902 -2211.42 1 -2210.82 -2660 0.0290885 0.0154397 0.0157959 0.0127563 0.0127563 2.51787 0 2.26634 0 -2213.34 0.499906 -2211.42 1 -2210.82 -2680 0.0155258 0.00477329 0.0153023 0.0123506 0.0123506 2.51787 0 2.26679 0 -2213.34 0.499984 -2211.42 1 -2210.82 -2700 0.0211868 0.0104682 0.00817366 0.00669815 0.00669815 2.51792 0 2.27114 0 -2213.34 0.500275 -2211.42 1 -2210.82 -2705 0.00670979 0.00350172 0.00300281 0.00258959 0.00258959 2.51794 0 2.2734 0 -2213.34 0.500053 -2211.42 1 -2210.82 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2550 1.07249 0.264594 0.333397 0.740445 1.07301 0.55072 0.49949 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26 -2570 1.07236 0.264567 0.333377 0.740341 1.07287 0.550714 0.499486 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26 -2590 1.06883 0.263852 0.332855 0.737674 1.06935 0.550563 0.499399 1.74626 0 -2213.31 0.500002 -2212.76 1 -2213.26 -2610 1.00377 0.250543 0.323364 0.688819 1.00431 0.547846 0.497813 1.74601 0 -2213.31 0.500031 -2212.76 1 -2213.26 -2630 0.364976 0.0625081 0.239814 0.325576 0.366173 0.527038 0.484594 1.74336 0 -2213.31 0.500503 -2212.79 1 -2213.27 -2650 0.382696 0.0730307 0.125706 0.244586 0.382887 0.515802 0.504716 1.74258 0 -2213.33 0.499732 -2212.82 1 -2213.32 -2670 0.104285 0.0162542 0.0376625 0.0582349 0.106022 0.511355 0.510917 1.75709 0 -2213.34 0.50184 -2212.83 1 -2213.34 -2690 0.0616293 0.00845784 0.0222288 0.05303 0.0634796 0.510718 0.510407 1.75285 0 -2213.34 0.502132 -2212.83 1 -2213.34 -2710 0.0256004 0.00437569 0.00763474 0.0256004 0.0219846 0.510215 0.510159 1.74627 0 -2213.34 0.501154 -2212.83 1 -2213.34 -2730 0.00960281 0.00140235 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2730 0.00973351 0.0016775 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 -2731 0.00973351 0.0016775 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2700 10.4043 6.30602 0.333397 0.712523 10.6906 4.14369 1.62341 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79 -2720 10.4008 6.30356 0.333377 0.712453 10.6872 4.14308 1.6228 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79 -2740 10.3102 6.24014 0.332855 0.710664 10.6 4.1274 1.60719 2.00091 0 -2213.31 0.500002 -2209.18 1 -2210.79 -2760 8.76124 5.13831 0.323254 0.677236 9.11961 3.8629 1.34375 2.00163 0 -2213.31 0.500076 -2209.45 1 -2210.79 -2780 3.03032 1.32078 0.236853 0.270629 0.270629 2.50926 0 2.12106 0 -2213.31 0.508274 -2210.81 1 -2210.8 -2800 0.959411 0.341284 0.173572 0.157402 0.157402 2.51044 0 2.2733 0 -2213.32 0.507033 -2211.3 1 -2210.81 -2820 0.383219 0.0557002 0.103892 0.0832242 0.0832242 2.51371 0 2.26292 0 -2213.33 0.49384 -2211.46 1 -2210.81 -2840 0.298418 0.0764882 0.0533911 0.0445197 0.0445197 2.51688 0 2.25172 0 -2213.34 0.497224 -2211.42 1 -2210.82 -2860 0.102174 0.0499693 0.0410915 0.028773 0.028773 2.5172 0 2.26291 0 -2213.34 0.500215 -2211.41 1 -2210.82 -2880 0.088089 0.0494011 0.0259378 0.0180907 0.0180907 2.51764 0 2.26622 0 -2213.34 0.500173 -2211.41 1 -2210.82 -2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 -2920 0.024413 0.00815732 0.024413 0.0170137 0.0170137 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 -2940 0.0244109 0.00811882 0.0244109 0.0170123 0.0170123 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 -2960 0.024372 0.00741607 0.024372 0.0169854 0.0169854 2.51768 0 2.26656 0 -2213.34 0.500153 -2211.41 1 -2210.82 -2980 0.0236779 0.00193974 0.0236779 0.0165065 0.0165065 2.51769 0 2.26673 0 -2213.34 0.500151 -2211.41 1 -2210.82 -3000 0.0125045 0.00465071 0.0125045 0.00879736 0.00879736 2.51787 0 2.27026 0 -2213.34 0.500225 -2211.42 1 -2210.82 -3003 0.00734388 0.00280677 0.00696949 0.00497533 0.00497533 2.51792 0 2.27235 0 -2213.34 0.500255 -2211.42 1 -2210.82 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2850 1.02576 0.227789 0.333397 0.520132 1.02731 0.547543 0.502429 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26 -2870 1.02564 0.227765 0.333377 0.5201 1.02719 0.547538 0.502424 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26 -2890 1.02243 0.227154 0.332855 0.519286 1.02399 0.547401 0.502311 1.72979 0 -2213.31 0.499998 -2212.76 1 -2213.26 -2910 0.963356 0.215807 0.323376 0.504337 0.964997 0.544937 0.500275 1.72976 0 -2213.31 0.499959 -2212.76 1 -2213.26 -2930 0.36698 0.0621231 0.240717 0.339068 0.370777 0.525273 0.486264 1.73106 0 -2213.31 0.499259 -2212.79 1 -2213.27 -2950 0.325241 0.0658099 0.120377 0.174695 0.325454 0.514627 0.506087 1.74593 0 -2213.33 0.498611 -2212.82 1 -2213.32 -2970 0.0833702 0.0131246 0.0364962 0.0514897 0.0875782 0.511304 0.510779 1.75544 0 -2213.34 0.504295 -2212.83 1 -2213.34 -2990 0.0672459 0.0101732 0.0292887 0.0479852 0.0672612 0.510291 0.51028 1.74401 0 -2213.34 0.499509 -2212.83 1 -2213.34 -3010 0.0280737 0.00215786 0.0131924 0.0280737 0.0239316 0.510147 0.510129 1.74333 0 -2213.34 0.499514 -2212.83 1 -2213.34 -3018 0.00859213 0.000860338 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3018 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 -3019 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3000 9.69974 5.72119 0.333397 1.03445 10.0369 3.86161 1.31734 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76 -3020 9.69666 5.71904 0.333377 1.0343 10.034 3.86108 1.31682 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76 -3040 9.61772 5.66396 0.332855 1.03045 9.95898 3.84745 1.30333 1.9417 0 -2213.31 0.5 -2209.46 1 -2210.76 -3060 8.2604 4.70104 0.323267 0.95884 8.67957 3.61585 1.07424 1.94241 0 -2213.31 0.500054 -2209.69 1 -2210.77 -3080 2.82078 1.21278 0.237028 0.306129 0.306129 2.5258 0 2.0574 0 -2213.31 0.508181 -2210.96 1 -2210.79 -3100 0.948828 0.346323 0.173671 0.193772 0.193772 2.52607 0 2.21131 0 -2213.32 0.505566 -2211.41 1 -2210.79 -3120 0.407957 0.0602332 0.103631 0.140457 0.140457 2.52346 0 2.2191 0 -2213.33 0.488574 -2211.55 1 -2210.8 -3140 0.364612 0.102646 0.0523422 0.108105 0.108105 2.51928 0 2.23191 0 -2213.34 0.494133 -2211.44 1 -2210.82 -3160 0.137524 0.0697319 0.0405944 0.0516647 0.0516647 2.51879 0 2.2475 0 -2213.34 0.49884 -2211.42 1 -2210.82 -3180 0.121252 0.0666785 0.0256245 0.0323847 0.0323847 2.51829 0 2.25652 0 -2213.34 0.499961 -2211.42 1 -2210.82 -3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 -3220 0.0858151 0.0472524 0.0212533 0.0268824 0.0268824 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 -3240 0.085325 0.0469521 0.0212515 0.0268802 0.0268802 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 -3260 0.0763647 0.0414249 0.0212174 0.0268374 0.0268374 2.51818 0 2.25909 0 -2213.34 0.499928 -2211.42 1 -2210.82 -3280 0.0373586 0.0171503 0.0205115 0.0259547 0.0259547 2.51817 0 2.25968 0 -2213.34 0.499969 -2211.42 1 -2210.82 -3300 0.0525021 0.0291791 0.0112418 0.0143847 0.0143847 2.51801 0 2.26611 0 -2213.34 0.500148 -2211.42 1 -2210.82 -3315 0.00985993 0.00176473 0.00709388 0.00921546 0.00921546 2.51797 0 2.2694 0 -2213.34 0.500243 -2211.42 1 -2210.82 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2450 0.993099 0.219189 0.402399 0.299711 0.9931 0.511368 0.52034 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3 -2470 0.992973 0.219166 0.402367 0.299693 0.992974 0.511363 0.520335 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3 -2490 0.989735 0.218564 0.401554 0.299221 0.989735 0.511243 0.520204 1.77347 0 -2213.3 0.499999 -2212.78 1 -2213.3 -2510 0.929951 0.207364 0.386757 0.29067 0.929952 0.50909 0.51786 1.77329 0 -2213.3 0.499981 -2212.79 1 -2213.3 -2530 0.311709 0.0591171 0.26832 0.219457 0.311721 0.49341 0.500071 1.77158 0 -2213.3 0.499654 -2212.81 1 -2213.31 -2550 0.329861 0.0581088 0.116527 0.112332 0.329932 0.509482 0.507808 1.75105 0 -2213.33 0.501354 -2212.82 1 -2213.33 -2570 0.0732633 0.0107973 0.0723075 0.0248689 0.0737526 0.509227 0.510943 1.75093 0 -2213.34 0.502102 -2212.83 1 -2213.34 -2590 0.0537146 0.00771337 0.0204217 0.0153441 0.0537728 0.510146 0.510177 1.74063 0 -2213.34 0.498757 -2212.83 1 -2213.34 -2610 0.0165171 0.0013944 0.00731874 0.00722755 0.0165147 0.510092 0.510095 1.74163 0 -2213.34 0.499642 -2212.83 1 -2213.34 -2620 0.00850767 0.00125433 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2620 0.00855943 0.00125025 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 -2621 0.00855943 0.00125025 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2700 1.06077 0.264354 0.402399 0.530036 1.06107 0.538798 0.471977 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23 -2720 1.06064 0.264327 0.402367 0.530007 1.06094 0.538793 0.471973 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23 -2740 1.05725 0.263625 0.401554 0.529264 1.05755 0.538653 0.47185 1.76905 0 -2213.3 0.500004 -2212.76 1 -2213.23 -2760 0.994796 0.250596 0.386764 0.515813 0.99511 0.536133 0.469656 1.76872 0 -2213.3 0.500086 -2212.76 1 -2213.23 -2780 0.404941 0.0701096 0.268704 0.404941 0.370314 0.516704 0.455927 1.76436 0 -2213.3 0.501563 -2212.78 1 -2213.24 -2800 0.337868 0.0612732 0.107069 0.176834 0.33791 0.515031 0.499538 1.75826 0 -2213.33 0.504663 -2212.82 1 -2213.32 -2820 0.0855987 0.0138592 0.0699199 0.0737132 0.0872703 0.51004 0.510006 1.76565 0 -2213.34 0.501259 -2212.83 1 -2213.34 -2840 0.0807166 0.011249 0.0360377 0.0510637 0.0808097 0.510304 0.510123 1.74392 0 -2213.34 0.500983 -2212.83 1 -2213.34 -2860 0.0153061 0.00168927 0.0106301 0.0153061 0.0154766 0.510175 0.510069 1.74465 0 -2213.34 0.500234 -2212.83 1 -2213.34 -2874 0.00846157 0.000819038 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2874 0.00846576 0.000818597 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 -2875 0.00846576 0.000818597 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2950 1.01375 0.227712 0.402399 0.410783 1.01377 0.519697 0.490944 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27 -2970 1.01362 0.227687 0.402367 0.410747 1.01364 0.519693 0.490939 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27 -2990 1.0103 0.227052 0.401554 0.409841 1.01032 0.519567 0.490814 1.82458 0 -2213.3 0.500003 -2212.78 1 -2213.27 -3010 0.949127 0.215248 0.386756 0.393552 0.949146 0.517305 0.48857 1.82413 0 -2213.3 0.500056 -2212.78 1 -2213.27 -3030 0.326309 0.061663 0.268408 0.297216 0.326309 0.500699 0.472314 1.81726 0 -2213.3 0.501038 -2212.8 1 -2213.27 -3050 0.332946 0.0600054 0.114537 0.162865 0.334055 0.510685 0.500574 1.75605 0 -2213.33 0.50719 -2212.82 1 -2213.32 -3070 0.0722203 0.0108067 0.0711354 0.0293276 0.0731129 0.509283 0.510779 1.75008 0 -2213.34 0.501912 -2212.83 1 -2213.34 -3090 0.060973 0.00929441 0.024278 0.0415372 0.0610094 0.510177 0.510156 1.74196 0 -2213.34 0.498623 -2212.83 1 -2213.34 -3110 0.0251508 0.00200643 0.00825568 0.0251508 0.0201461 0.5101 0.510081 1.7422 0 -2213.34 0.49985 -2212.83 1 -2213.34 -3117 0.0086436 0.000986795 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3117 0.0086436 0.00115855 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 -3118 0.0086436 0.00115855 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 From 36ae86996e02fbfb4ccf00bba2fe51c32c146eae Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:42:14 +0000 Subject: [PATCH 20/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7496 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Manual.pdf | Bin 6305519 -> 6305566 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/doc/Manual.pdf b/doc/Manual.pdf index 7ff854c4b184860a7164cf98029b77989e386d21..41d74ec2fe0b75383b24cd6dce6005340a567975 100644 GIT binary patch delta 56706 zcmaK#3;bqdx%U~zNSGlKW`@Sucn)i==Xt^i6WiI8L&ji;EplquBFtj*B$21K(O;<7 zaWchLJ3?gY6++4>a@fv#b80rFtzx&o*K=I!_xpd|$s?a@?zQgob^Wg2b=~(`^5&V# zeCLm6F7x&Cmu)6#?W|6_vvj*Nq1{=g-C4HXS+3n#zTH`&-C42S`9Qm~QoFNqyYswZ@xKgb$J)2UkX4C6q 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examples/shear/log.shear.void.9Jan12.linux.4 | 162 + examples/srd/log.srd.mixture.9Jan12.linux.1 | 223 + examples/srd/log.srd.mixture.9Jan12.linux.4 | 223 + examples/srd/log.srd.pure.9Jan12.linux.1 | 138 + examples/srd/log.srd.pure.9Jan12.linux.4 | 138 + examples/tad/log.tad.0.9Jan12.linux.3 | 7530 +++++++++++++++++ examples/tad/log.tad.1.9Jan12.linux.3 | 2868 +++++++ examples/tad/log.tad.2.9Jan12.linux.3 | 2868 +++++++ examples/tad/log.tad.9Jan12.linux.3 | 39 + examples/tad/log.tad.neb.9Jan12.linux.3 | 487 ++ 104 files changed, 30506 insertions(+) create mode 100644 examples/colloid/log.colloid.9Jan12.linux.1 create mode 100644 examples/colloid/log.colloid.9Jan12.linux.4 create mode 100644 examples/comb/log.comb.Cu.9Jan12.linux.1 create mode 100644 examples/comb/log.comb.Cu.9Jan12.linux.4 create mode 100644 examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.1 create mode 100644 examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.4 create mode 100644 examples/comb/log.comb.HfO2.9Jan12.linux.1 create mode 100644 examples/comb/log.comb.HfO2.9Jan12.linux.4 create mode 100644 examples/comb/log.comb.Si.9Jan12.linux.1 create mode 100644 examples/comb/log.comb.Si.9Jan12.linux.4 create mode 100644 examples/comb/log.comb.Si.elastic.9Jan12.linux.1 create mode 100644 examples/comb/log.comb.Si.elastic.9Jan12.linux.4 create mode 100644 examples/crack/log.crack.9Jan12.linux.1 create mode 100644 examples/crack/log.crack.9Jan12.linux.4 create mode 100644 examples/dipole/log.dipole.9Jan12.linux.1 create mode 100644 examples/dipole/log.dipole.9Jan12.linux.4 create mode 100644 examples/dreiding/log.dreiding.9Jan12.linux.1 create mode 100644 examples/dreiding/log.dreiding.9Jan12.linux.4 create mode 100644 examples/eim/log.eim.9Jan12.linux.1 create mode 100644 examples/eim/log.eim.9Jan12.linux.4 create mode 100644 examples/ellipse/log.ellipse.gayberne.9Jan12.linux.1 create mode 100644 examples/ellipse/log.ellipse.gayberne.9Jan12.linux.4 create mode 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examples/gpu/log.gpu.rhodo.9Jan12.linux.4 create mode 100644 examples/hugoniostat/log.hugoniostat.9Jan12.linux.1 create mode 100644 examples/hugoniostat/log.hugoniostat.9Jan12.linux.4 create mode 100644 examples/indent/log.indent.9Jan12.linux.1 create mode 100644 examples/indent/log.indent.9Jan12.linux.4 create mode 100644 examples/indent/log.indent.min.9Jan12.linux.1 create mode 100644 examples/indent/log.indent.min.9Jan12.linux.4 create mode 100644 examples/meam/log.meam.9Jan12.linux.1 create mode 100644 examples/meam/log.meam.9Jan12.linux.4 create mode 100644 examples/meam/log.meam.shear.9Jan12.linux.1 create mode 100644 examples/meam/log.meam.shear.9Jan12.linux.4 create mode 100644 examples/melt/log.melt.9Jan12.linux.1 create mode 100644 examples/melt/log.melt.9Jan12.linux.4 create mode 100644 examples/micelle/log.micelle.9Jan12.linux.1 create mode 100644 examples/micelle/log.micelle.9Jan12.linux.4 create mode 100644 examples/min/log.min.9Jan12.linux.1 create mode 100644 examples/min/log.min.9Jan12.linux.4 create mode 100644 examples/min/log.min.box.9Jan12.linux.1 create mode 100644 examples/min/log.min.box.9Jan12.linux.4 create mode 100644 examples/msst/log.msst.9Jan12.linux.1 create mode 100644 examples/msst/log.msst.9Jan12.linux.4 create mode 100644 examples/neb/log.neb.hop1.9Jan12.linux.4 create mode 100644 examples/neb/log.neb.hop2.9Jan12.linux.4 create mode 100644 examples/nemd/log.nemd.9Jan12.linux.1 create mode 100644 examples/nemd/log.nemd.9Jan12.linux.4 create mode 100644 examples/obstacle/log.obstacle.9Jan12.linux.1 create mode 100644 examples/obstacle/log.obstacle.9Jan12.linux.4 create mode 100644 examples/peptide/log.peptide.9Jan12.linux.1 create mode 100644 examples/peptide/log.peptide.9Jan12.linux.4 create mode 100644 examples/peri/log.peri.9Jan12.linux.1 create mode 100644 examples/peri/log.peri.9Jan12.linux.4 create mode 100644 examples/pour/log.pour.2d.9Jan12.linux.1 create mode 100644 examples/pour/log.pour.2d.9Jan12.linux.4 create mode 100644 examples/pour/log.pour.9Jan12.linux.1 create mode 100644 examples/pour/log.pour.9Jan12.linux.4 create mode 100644 examples/prd/log.prd.0.9Jan12.linux.4 create mode 100644 examples/prd/log.prd.1.9Jan12.linux.4 create mode 100644 examples/prd/log.prd.2.9Jan12.linux.4 create mode 100644 examples/prd/log.prd.3.9Jan12.linux.4 create mode 100644 examples/prd/log.prd.9Jan12.linux.4 create mode 100644 examples/reax/log.reax.rdx.9Jan12.linux.1 create mode 100644 examples/reax/log.reax.rdx.9Jan12.linux.4 create mode 100644 examples/reax/log.reax.tatb.9Jan12.linux.1 create mode 100644 examples/reax/log.reax.tatb.9Jan12.linux.4 create mode 100644 examples/reax/log.reaxc.rdx.9Jan12.linux.1 create mode 100644 examples/reax/log.reaxc.rdx.9Jan12.linux.4 create mode 100644 examples/reax/log.reaxc.tatb.9Jan12.linux.1 create mode 100644 examples/reax/log.reaxc.tatb.9Jan12.linux.4 create mode 100644 examples/rigid/log.rigid.9Jan12.linux.1 create mode 100644 examples/rigid/log.rigid.9Jan12.linux.4 create mode 100644 examples/rigid/log.rigid.poems.9Jan12.linux.1 create mode 100644 examples/rigid/log.rigid.poems.9Jan12.linux.4 create mode 100644 examples/rigid/log.rigid.poems2.9Jan12.linux.1 create mode 100644 examples/rigid/log.rigid.poems2.9Jan12.linux.4 create mode 100644 examples/shear/log.shear.9Jan12.linux.1 create mode 100644 examples/shear/log.shear.9Jan12.linux.4 create mode 100644 examples/shear/log.shear.void.9Jan12.linux.1 create mode 100644 examples/shear/log.shear.void.9Jan12.linux.4 create mode 100644 examples/srd/log.srd.mixture.9Jan12.linux.1 create mode 100644 examples/srd/log.srd.mixture.9Jan12.linux.4 create mode 100644 examples/srd/log.srd.pure.9Jan12.linux.1 create mode 100644 examples/srd/log.srd.pure.9Jan12.linux.4 create mode 100644 examples/tad/log.tad.0.9Jan12.linux.3 create mode 100644 examples/tad/log.tad.1.9Jan12.linux.3 create mode 100644 examples/tad/log.tad.2.9Jan12.linux.3 create mode 100644 examples/tad/log.tad.9Jan12.linux.3 create mode 100644 examples/tad/log.tad.neb.9Jan12.linux.3 diff --git a/examples/colloid/log.colloid.9Jan12.linux.1 b/examples/colloid/log.colloid.9Jan12.linux.1 new file mode 100644 index 0000000000..4ba8d620c6 --- /dev/null +++ b/examples/colloid/log.colloid.9Jan12.linux.1 @@ -0,0 +1,122 @@ +LAMMPS (10 Jan 2012) +# Big colloid particles and small LJ particles + +units lj +atom_style sphere +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +set type 1 mass 9 + 39 settings made for mass +set type 2 mass 1 + 861 settings made for mass + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 2.96579 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 + 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 + 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 + 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 + 5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577 + 6000 2.1073992 0.0076702482 2.1127279 0.097655994 21544.211 + 7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284 + 8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655 + 9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573 + 10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351 + 11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106 + 12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52 + 13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989 + 14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076 + 15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792 + 16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222 + 17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722 + 18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619 + 19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065 + 20000 2.0210256 0.032912605 2.0516927 0.4026689 6790.5438 + 21000 2.0346845 0.01996079 2.0523846 0.40076736 6532.5103 + 22000 2.024663 0.027946479 2.0503599 0.42145195 6305.942 + 23000 2.019905 0.039007463 2.0566681 0.48378424 6097.1834 + 24000 2.0128761 0.043306652 2.0539462 0.49890589 5931.4039 + 25000 2.0426669 0.01677892 2.0571762 0.43582414 5761.8463 + 26000 2.0048718 0.055983728 2.0586279 0.56571575 5567.6133 + 27000 2.0444253 0.020459712 2.0626134 0.48337889 5415.7979 + 28000 1.9933145 0.065049949 2.0561496 0.54116421 5309.9562 + 29000 2.0046319 0.055203466 2.057608 0.59270605 5195.3249 + 30000 2.008193 0.057534886 2.0634966 0.601137 5072.6056 + 31000 1.999698 0.06580978 2.0632859 0.67924433 4956.2611 + 32000 2.0122296 0.055833298 2.0658271 0.59245863 4874.1707 + 33000 2.0007781 0.069519235 2.0680742 0.6326113 4802.2499 + 34000 2.0066804 0.064593938 2.0690447 0.63378518 4717.4744 + 35000 2.0326851 0.042701702 2.0731283 0.62301292 4626.0976 + 36000 2.024922 0.048686129 2.0713582 0.63389098 4542.6291 + 37000 1.9933918 0.084026218 2.0752031 0.72269199 4452.0399 + 38000 2.0286434 0.05351806 2.0799074 0.73016095 4351.0179 + 39000 2.0047353 0.070614231 2.073122 0.80274462 4289.5501 + 40000 2.0379085 0.038227025 2.0738712 0.71338936 4246.7929 + 41000 1.9952571 0.088622162 2.0816623 0.81307645 4200.0671 + 42000 2.0042363 0.073467747 2.0754771 0.79982857 4148.4054 + 43000 2.0189089 0.066082632 2.0827483 0.7951291 4081.3285 + 44000 2.0380445 0.051364672 2.0871447 0.77601424 4031.596 + 45000 2.0176888 0.071201051 2.086648 0.8814278 3973.177 + 46000 2.0315294 0.062175754 2.0914479 0.80448793 3920.2923 + 47000 1.999217 0.091219176 2.0882149 0.97776147 3870.1695 + 48000 2.0031904 0.091014449 2.0919791 0.9661011 3813.1611 + 49000 1.9880642 0.10889214 2.0947474 1.0234859 3760.5992 + 50000 2.0236194 0.078957514 2.1003284 0.99741945 3720.1333 +Loop time of 8.99595 on 1 procs for 50000 steps with 900 atoms + +Pair time (%) = 4.17826 (46.446) +Neigh time (%) = 1.11062 (12.3457) +Comm time (%) = 0.42667 (4.74291) +Outpt time (%) = 0.171033 (1.90122) +Other time (%) = 3.10937 (34.5641) + +Nlocal: 900 ave 900 max 900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 564 ave 564 max 564 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6061 ave 6061 max 6061 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6061 +Ave neighs/atom = 6.73444 +Neighbor list builds = 3122 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.9Jan12.linux.4 b/examples/colloid/log.colloid.9Jan12.linux.4 new file mode 100644 index 0000000000..af2d88ef93 --- /dev/null +++ b/examples/colloid/log.colloid.9Jan12.linux.4 @@ -0,0 +1,122 @@ +LAMMPS (10 Jan 2012) +# Big colloid particles and small LJ particles + +units lj +atom_style sphere +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +set type 1 mass 9 + 39 settings made for mass +set type 2 mass 1 + 861 settings made for mass + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 2.87079 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 + 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 + 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 + 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 + 5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577 + 6000 2.1073955 0.0076739854 2.1127279 0.09765736 21544.21 + 7000 2.084383 -0.002011532 2.0800555 0.11035732 17791.249 + 8000 2.0697462 -0.0035908236 2.0638557 0.12727264 15495.564 + 9000 2.0565713 0.005100289 2.0593865 0.14847835 13885.03 + 10000 2.0498621 0.0063267281 2.0539112 0.15879624 12601.99 + 11000 2.0438679 0.018955755 2.0605527 0.18959409 11490.646 + 12000 2.053458 0.0044167998 2.0555932 0.19336438 10572.921 + 13000 2.0429256 0.013698073 2.0543538 0.21707695 9791.7501 + 14000 2.0132501 0.042422704 2.0534359 0.27926827 9147.46 + 15000 2.0501152 0.0064708164 2.0543081 0.25954559 8659.5624 + 16000 2.0371395 0.017291634 2.0521676 0.27240923 8172.3226 + 17000 2.0267747 0.025623672 2.0501464 0.32046495 7767.5953 + 18000 2.0422824 0.014182115 2.0541954 0.30856342 7387.0945 + 19000 2.002713 0.050847562 2.0513354 0.3943075 7044.3881 + 20000 2.028578 0.02503956 2.0513636 0.35569094 6770.0283 + 21000 2.0222359 0.033814924 2.0538039 0.42126528 6523.5394 + 22000 2.0312713 0.024739786 2.0537541 0.41123899 6289.3329 + 23000 1.9999306 0.055831167 2.0535396 0.46845747 6092.6534 + 24000 2.0082371 0.050865049 2.0568708 0.45467368 5945.5344 + 25000 2.0184402 0.039542114 2.0557396 0.46077228 5776.9458 + 26000 2.0197538 0.046732692 2.0642423 0.57349226 5587.6764 + 27000 2.0225605 0.036043629 2.0563569 0.48998661 5465.5575 + 28000 2.0282806 0.029362245 2.0553892 0.46801488 5344.7841 + 29000 2.025716 0.035993945 2.0594592 0.53066607 5238.028 + 30000 2.0121673 0.054545747 2.0644773 0.62001526 5107.2201 + 31000 2.0208128 0.048119988 2.0666874 0.54439146 4994.3653 + 32000 2.0272104 0.045076806 2.0700348 0.63197584 4872.4903 + 33000 2.0107761 0.060072558 2.0686144 0.63025398 4766.141 + 34000 1.9980266 0.075358195 2.0711648 0.67880824 4677.1269 + 35000 2.0253327 0.048362443 2.0714448 0.64004324 4599.5201 + 36000 2.0118504 0.058973713 2.0685888 0.67459858 4529.9483 + 37000 2.0104548 0.065481203 2.0737022 0.80781793 4463.1985 + 38000 2.0125078 0.066003564 2.0762752 0.78305688 4377.6954 + 39000 2.0174905 0.063736966 2.0789858 0.70398438 4293.5819 + 40000 2.0275434 0.05243574 2.0777263 0.78595198 4236.8235 + 41000 1.9680044 0.10509725 2.070915 0.84301968 4224.0137 + 42000 2.0169009 0.071278882 2.0859388 0.78081027 4160.3455 + 43000 2.0404682 0.05026415 2.0884652 0.75914083 4061.9873 + 44000 2.016673 0.068784573 2.0832168 0.80476991 3996.8686 + 45000 1.9857998 0.10014888 2.0837422 0.90863992 3939.2325 + 46000 2.0071737 0.075441094 2.0803846 0.86595933 3918.6894 + 47000 2.0371945 0.055594532 2.0905255 0.88572726 3889.3681 + 48000 1.9981195 0.097729669 2.093629 1.0507251 3846.1939 + 49000 2.0047164 0.089245076 2.091734 0.96126669 3809.5319 + 50000 2.0028203 0.1069487 2.1075437 1.0114594 3741.7317 +Loop time of 4.07413 on 4 procs for 50000 steps with 900 atoms + +Pair time (%) = 1.10861 (27.2108) +Neigh time (%) = 0.293286 (7.19874) +Comm time (%) = 0.97903 (24.0304) +Outpt time (%) = 0.13185 (3.23627) +Other time (%) = 1.56136 (38.3238) + +Nlocal: 225 ave 241 max 200 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 301 ave 311 max 289 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 1463 ave 1565 max 1310 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 5852 +Ave neighs/atom = 6.50222 +Neighbor list builds = 3126 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu.9Jan12.linux.1 b/examples/comb/log.comb.Cu.9Jan12.linux.1 new file mode 100644 index 0000000000..89d2747bff --- /dev/null +++ b/examples/comb/log.comb.Cu.9Jan12.linux.1 @@ -0,0 +1,69 @@ +LAMMPS (10 Jan 2012) +# Pure Cu crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms +mass 1 63.54 + +pair_style comb +pair_coeff * * ffield.comb Cu + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Cu + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 +run 10 +Memory usage per processor = 384.277 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0 + 1 10.099586 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0 + 2 10.098343 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0 + 3 10.096272 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0 + 4 10.093374 -8.502354 -8.5036536 -8.5036536 0 -870253.67 3023.4645 14.46 14.46 14.46 0 + 5 10.089648 -8.502354 -8.5036531 -8.5036531 0 -870253.51 3023.4645 14.46 14.46 14.46 0 + 6 10.085096 -8.502354 -8.5036525 -8.5036525 0 -870253.31 3023.4645 14.46 14.46 14.46 0 + 7 10.079718 -8.502354 -8.5036518 -8.5036518 0 -870253.08 3023.4645 14.46 14.46 14.46 0 + 8 10.073516 -8.502354 -8.503651 -8.503651 0 -870252.82 3023.4645 14.46 14.46 14.46 0 + 9 10.06649 -8.502354 -8.5036501 -8.5036501 0 -870252.52 3023.4645 14.46 14.46 14.46 0 + 10 10.058642 -8.502354 -8.5036491 -8.5036491 0 -870252.18 3023.4645 14.46 14.46 14.46 0 +Loop time of 0.174859 on 1 procs for 10 steps with 256 atoms + +Pair time (%) = 0.174268 (99.6621) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000328779 (0.188025) +Outpt time (%) = 0.000133038 (0.0760827) +Other time (%) = 0.000128984 (0.0737648) + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4375 ave 4375 max 4375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 172544 ave 172544 max 172544 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 172544 +Ave neighs/atom = 674 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu.9Jan12.linux.4 b/examples/comb/log.comb.Cu.9Jan12.linux.4 new file mode 100644 index 0000000000..852090141c --- /dev/null +++ b/examples/comb/log.comb.Cu.9Jan12.linux.4 @@ -0,0 +1,69 @@ +LAMMPS (10 Jan 2012) +# Pure Cu crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256 atoms +mass 1 63.54 + +pair_style comb +pair_coeff * * ffield.comb Cu + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Cu + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 +run 10 +Memory usage per processor = 383.77 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0 + 1 10.09959 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0 + 2 10.098359 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0 + 3 10.096308 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0 + 4 10.093437 -8.502354 -8.5036536 -8.5036536 0 -870253.66 3023.4645 14.46 14.46 14.46 0 + 5 10.089747 -8.502354 -8.5036531 -8.5036531 0 -870253.49 3023.4645 14.46 14.46 14.46 0 + 6 10.085238 -8.502354 -8.5036525 -8.5036525 0 -870253.29 3023.4645 14.46 14.46 14.46 0 + 7 10.079911 -8.502354 -8.5036518 -8.5036518 0 -870253.06 3023.4645 14.46 14.46 14.46 0 + 8 10.073767 -8.502354 -8.503651 -8.503651 0 -870252.79 3023.4645 14.46 14.46 14.46 0 + 9 10.066807 -8.502354 -8.5036501 -8.5036501 0 -870252.48 3023.4645 14.46 14.46 14.46 0 + 10 10.059033 -8.502354 -8.5036491 -8.5036491 0 -870252.13 3023.4645 14.46 14.46 14.46 0 +Loop time of 0.0476552 on 4 procs for 10 steps with 256 atoms + +Pair time (%) = 0.0449591 (94.3424) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0022549 (4.7317) +Outpt time (%) = 0.000302732 (0.635255) +Other time (%) = 0.000138521 (0.290674) + +Nlocal: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2971 ave 2971 max 2971 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 43136 ave 43136 max 43136 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 172544 +Ave neighs/atom = 674 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.1 b/examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.1 new file mode 100644 index 0000000000..13418950a2 --- /dev/null +++ b/examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.1 @@ -0,0 +1,340 @@ +LAMMPS (10 Jan 2012) +# Cu2O crystal, qeq on, minimizes, then calculates elastic constants + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.Cu2O + triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + 1296 atoms +mass 1 63.54 +group type1 type 1 +864 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +432 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Cu O + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol +thermo_modify norm yes +thermo 1 +fix 1 all nve +fix 2 all qeq/comb 1 0.0001 + +#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz +#dump_modify 1 element Cu O + +run 2 +Memory usage per processor = 492.454 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 0 1 -5.307041 -5.3071702 -2.6165358 -2.6906344 0.65426811 -1.3085362 25.62 25.62 25.62 16816.568 + 1 1.0009873 -5.3550555 -5.3551848 -2.9567646 -2.3984202 0.65426879 -1.3085376 25.62 25.62 25.62 16816.568 + 2 1.0026929 -5.3550537 -5.3551832 -2.9567602 -2.3984231 0.65426936 -1.3085387 25.62 25.62 25.62 16816.568 +Loop time of 0.759578 on 1 procs for 2 steps with 1296 atoms + +Pair time (%) = 0.101777 (13.3992) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00014329 (0.0188644) +Outpt time (%) = 6.62804e-05 (0.00872595) +Other time (%) = 0.657591 (86.5732) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.001 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 493.751 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 2 1.0026929 -5.3334035 -5.333533 -2.9696799 -2.3638531 0.65426936 -1.3085387 25.62 25.62 25.62 16816.568 + 3 1.0026929 -5.3366561 -5.3367856 -2.9701261 -2.3666596 0.65426936 -1.3085387 25.594382 25.59438 25.59438 16766.17 + 4 1.0026929 -5.3398622 -5.3399917 -2.9705203 -2.3694714 0.65426936 -1.3085387 25.568763 25.56876 25.56876 16715.873 + 5 1.0026929 -5.3430214 -5.3431509 -2.9708622 -2.3722886 0.65426936 -1.3085387 25.543145 25.543141 25.54314 16665.677 + 6 1.0026929 -5.346133 -5.3462625 -2.9711512 -2.3751113 0.65426936 -1.3085387 25.517527 25.517521 25.51752 16615.581 + 7 1.0026929 -5.3491964 -5.349326 -2.9713866 -2.3779393 0.65426936 -1.3085387 25.491909 25.491901 25.4919 16565.585 + 8 1.0026929 -5.3522113 -5.3523408 -2.971568 -2.3807728 0.65426936 -1.3085387 25.46629 25.466281 25.46628 16515.69 + 9 1.0026929 -5.3660227 -5.3661522 -2.9825701 -2.3835821 0.65426936 -1.3085387 25.440672 25.440662 25.44066 16465.896 + 10 1.0026929 -5.4362377 -5.4363673 -3.0499986 -2.3863686 0.65426936 -1.3085387 25.415054 25.415042 25.41504 16416.201 + 11 1.0026929 -5.5662016 -5.5663312 -3.1771711 -2.3891601 0.65426936 -1.3085387 25.389436 25.389422 25.38942 16366.607 + 12 1.0026929 -5.7519309 -5.7520604 -3.360104 -2.3919564 0.65426936 -1.3085387 25.363818 25.363802 25.3638 16317.113 + 13 1.0026929 -5.9874068 -5.9875363 -3.5927786 -2.3947577 0.65426936 -1.3085387 25.3382 25.338183 25.33818 16267.718 + 14 1.0026929 -6.2647792 -6.2649087 -3.8673448 -2.3975639 0.65426936 -1.3085387 25.312582 25.312563 25.31256 16218.423 + 15 1.0026929 -6.5746359 -6.5747654 -4.1743903 -2.400375 0.65426936 -1.3085387 25.286963 25.286943 25.28694 16169.228 + 16 1.0026929 -6.9063303 -6.9064598 -4.5032687 -2.4031911 0.65426936 -1.3085387 25.261343 25.261323 25.26132 16120.131 + 17 1.0026929 -7.2483579 -7.2484874 -4.8424753 -2.4060121 0.65426936 -1.3085387 25.235723 25.235703 25.2357 16071.134 + 18 1.0026929 -7.5887656 -7.5888951 -5.1800571 -2.408838 0.65426936 -1.3085387 25.210104 25.210083 25.21008 16022.236 + 19 1.0026929 -7.9155773 -7.9157068 -5.504038 -2.4116688 0.65426936 -1.3085387 25.184484 25.184463 25.18446 15973.438 + 20 1.0026929 -8.217244 -8.2173735 -5.8028522 -2.4145213 0.65426936 -1.3085387 25.158864 25.158844 25.15884 15924.739 + 21 1.0026929 -8.4831885 -8.483318 -6.0657645 -2.4175535 0.65426936 -1.3085387 25.133244 25.133224 25.133221 15876.139 + 22 1.0026929 -8.7037271 -8.7038566 -6.2832612 -2.4205954 0.65426936 -1.3085387 25.107624 25.107605 25.107602 15827.639 + 23 1.0026929 -8.8709155 -8.8710451 -6.4474006 -2.4236444 0.65426936 -1.3085387 25.082004 25.081986 25.081984 15779.238 + 24 1.0026929 -8.978681 -8.9788105 -6.55211 -2.4267005 0.65426936 -1.3085387 25.056384 25.056368 25.056366 15730.937 + 25 1.0026929 -9.0230511 -9.0231807 -6.593417 -2.4297637 0.65426936 -1.3085387 25.030764 25.030751 25.030749 15682.736 + 26 1.0026929 -9.0240292 -9.0241587 -6.5940118 -2.430147 0.65426936 -1.3085387 25.027561 25.027551 25.027549 15676.72 + 27 1.0026929 -9.0241357 -9.0242652 -6.5939267 -2.4303385 0.65426936 -1.3085387 25.02596 25.025952 25.025951 15673.715 + 28 1.0026929 -9.0241365 -9.024266 -6.5939394 -2.4303265 0.65426936 -1.3085387 25.026059 25.026052 25.026051 15673.902 + 29 1.0026929 -9.0241365 -9.024266 -6.5939394 -2.4303265 0.65426936 -1.3085387 25.026059 25.026052 25.026051 15673.902 +Loop time of 5.88834 on 1 procs for 27 steps with 1296 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -5.33353304985 -9.02426597894 -9.02426597894 + Force two-norm initial, final = 2433.53 179.132 + Force max component initial, final = 1405.03 103.699 + Final line search alpha, max atom move = 2.94289e-10 3.05176e-08 + Iterations, force evaluations = 27 57 + +Pair time (%) = 5.50607 (93.508) +Neigh time (%) = 0.363057 (6.16569) +Comm time (%) = 0.00463033 (0.0786355) +Outpt time (%) = 0.000666857 (0.011325) +Other time (%) = 0.0139146 (0.236307) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 862272 ave 862272 max 862272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 4 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +fix 1 all nve +run 1 +Memory usage per processor = 492.631 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 29 1.0026929 -9.0241365 -9.024266 -6.5939394 -2.4303265 0.63678555 -1.2735711 25.026059 25.026052 25.026051 15673.902 + 30 0.88741647 -9.0386219 -9.0387365 -6.7151088 -2.3236278 0.63678579 -1.2735716 25.026059 25.026052 25.026051 15673.902 +Loop time of 0.476254 on 1 procs for 1 steps with 1296 atoms + +Pair time (%) = 0.100822 (21.1698) +Neigh time (%) = 0 (0) +Comm time (%) = 6.79493e-05 (0.0142674) +Outpt time (%) = 2.69413e-05 (0.00565692) +Other time (%) = 0.375337 (78.8103) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 862272 ave 862272 max 862272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +#undump 1 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471) +run 10 +Memory usage per processor = 492.89 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 30 25.026059 25.026052 25.026051 0 0 0 -1.504334e+08 -1.5326204e+08 -1.5372549e+08 1064068.9 -599765.62 414723.34 + 31 25.026309 25.026052 25.026051 0 0 0 -1.504334e+08 -1.5326204e+08 -1.5372549e+08 1064068.9 -599765.62 414723.34 + 32 25.026559 25.026052 25.026051 0 0 0 65979938 -45173439 -45636876 1064082.2 -599660.21 414715.59 + 33 25.02681 25.026052 25.026051 0 0 0 2.8240082e+08 62914604 62451183 1064095.4 -599554.81 414707.84 + 34 25.02706 25.026052 25.026051 0 0 0 4.98829e+08 1.7100197e+08 1.7053856e+08 1064108.6 -599449.41 414700.08 + 35 25.02731 25.026052 25.026051 0 0 0 7.1526424e+08 2.7908854e+08 2.7862515e+08 1064121.9 -599344.01 414692.33 + 36 25.02756 25.026052 25.026051 0 0 0 9.3170631e+08 3.8717419e+08 3.8671082e+08 1064135.1 -599238.61 414684.58 + 37 25.027811 25.026052 25.026051 0 0 0 1.148155e+09 4.9525881e+08 4.9479545e+08 1064148.4 -599133.22 414676.83 + 38 25.028061 25.026052 25.026051 0 0 0 1.36461e+09 6.0334227e+08 6.0287893e+08 1064161.6 -599027.84 414669.08 + 39 25.028311 25.026052 25.026051 0 0 0 1.5810711e+09 7.1142446e+08 7.1096114e+08 1064174.9 -598922.45 414661.33 + 40 25.028561 25.026052 25.026051 0 0 0 1.7975381e+09 8.1950525e+08 8.1904196e+08 1064188.2 -598817.07 414653.58 +Loop time of 1.1738 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 1.16988 (99.6661) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000679731 (0.0579088) +Outpt time (%) = 0.00296259 (0.252394) +Other time (%) = 0.000277042 (0.0236022) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 862272 ave 862272 max 862272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 493.407 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 40 25.028561 25.026052 25.026051 0 0 0 2.0140107e+09 9.2758454e+08 9.2712126e+08 1064201.4 -598711.69 414645.83 + 41 25.028561 25.026052 25.026302 0 0 0 2.0140107e+09 9.2758454e+08 9.2712126e+08 1064201.4 -598711.69 414645.83 + 42 25.028561 25.026052 25.026552 0 0 0 2.1220992e+09 1.0356731e+09 1.1435342e+09 1064179.7 -598601.58 414637.81 + 43 25.028561 25.026052 25.026802 0 0 0 2.2301859e+09 1.1437611e+09 1.3599535e+09 1064158 -598491.46 414629.79 + 44 25.028561 25.026052 25.027052 0 0 0 2.3382708e+09 1.2518485e+09 1.576379e+09 1064136.3 -598381.35 414621.77 + 45 25.028561 25.026052 25.027303 0 0 0 2.4463536e+09 1.359935e+09 1.7928103e+09 1064114.7 -598271.25 414613.74 + 46 25.028561 25.026052 25.027553 0 0 0 2.5544344e+09 1.4680207e+09 2.0092472e+09 1064093 -598161.15 414605.7 + 47 25.028561 25.026052 25.027803 0 0 0 2.662513e+09 1.5761053e+09 2.2256896e+09 1064071.3 -598051.06 414597.67 + 48 25.028561 25.026052 25.028053 0 0 0 2.7705891e+09 1.6841887e+09 2.4421371e+09 1064049.6 -597940.97 414589.63 + 49 25.028561 25.026052 25.028304 0 0 0 2.8786629e+09 1.7922709e+09 2.6585895e+09 1064027.9 -597830.89 414581.58 + 50 25.028561 25.026052 25.028554 0 0 0 2.986734e+09 1.9003517e+09 2.8750466e+09 1064006.2 -597720.81 414573.53 +Loop time of 1.17224 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 1.16836 (99.6691) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000671864 (0.0573147) +Outpt time (%) = 0.00293803 (0.250635) +Other time (%) = 0.000269175 (0.0229625) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 862272 ave 862272 max 862272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 493.924 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 50 25.028561 25.026052 25.028554 0 0 0 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.74 414565.48 + 51 25.028561 25.026052 25.028554 0 0 5.0057108e-07 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.74 414565.48 + 52 25.028561 25.026052 25.028554 0 0 1.0011422e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.79 631065.93 + 53 25.028561 25.026052 25.028554 0 0 1.5017132e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.83 847566.39 + 54 25.028561 25.026052 25.028554 0 0 2.0022843e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.88 1064066.8 + 55 25.028561 25.026052 25.028554 0 0 2.5028554e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597610.93 1280567.3 + 56 25.028561 25.026052 25.028554 0 0 3.0034265e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597610.97 1497067.7 + 57 25.028561 25.026052 25.028554 0 0 3.5039975e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.02 1713568.2 + 58 25.028561 25.026052 25.028554 0 0 4.0045686e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.06 1930068.7 + 59 25.028561 25.026052 25.028554 0 0 4.5051397e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.11 2146569.1 + 60 25.028561 25.026052 25.028554 0 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.16 2363069.6 +Loop time of 1.17218 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 1.16831 (99.6701) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000669956 (0.0571549) +Outpt time (%) = 0.00293446 (0.250342) +Other time (%) = 0.000262737 (0.0224145) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 862272 ave 862272 max 862272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 494.441 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 60 25.028561 25.026052 25.028554 0 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.2 2579570 + 61 25.028561 25.026052 25.028554 5.0052105e-07 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.2 2579570 + 62 25.028561 25.026052 25.028554 1.0010421e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1280463.3 -597611.17 2579570 + 63 25.028561 25.026052 25.028554 1.5015631e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1496942 -597611.15 2579570 + 64 25.028561 25.026052 25.028554 2.0020842e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1713420.7 -597611.12 2579570.1 + 65 25.028561 25.026052 25.028554 2.5026052e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1929899.5 -597611.09 2579570.1 + 66 25.028561 25.026052 25.028554 3.0031263e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2146378.2 -597611.06 2579570.1 + 67 25.028561 25.026052 25.028554 3.5036473e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2362856.9 -597611.03 2579570.1 + 68 25.028561 25.026052 25.028554 4.0041684e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2579335.6 -597611 2579570.1 + 69 25.028561 25.026052 25.028554 4.5046894e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2795814.4 -597610.97 2579570.1 + 70 25.028561 25.026052 25.028554 5.0052105e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 3012293.1 -597610.95 2579570.1 +Loop time of 1.17232 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 1.16846 (99.6703) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000672817 (0.0573919) +Outpt time (%) = 0.00292802 (0.249763) +Other time (%) = 0.000264168 (0.0225338) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 862272 ave 862272 max 862272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.4 b/examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.4 new file mode 100644 index 0000000000..084bf14fa5 --- /dev/null +++ b/examples/comb/log.comb.Cu2O.elastic.9Jan12.linux.4 @@ -0,0 +1,342 @@ +LAMMPS (10 Jan 2012) +# Cu2O crystal, qeq on, minimizes, then calculates elastic constants + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.Cu2O + triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + 1296 atoms +mass 1 63.54 +group type1 type 1 +864 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +432 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Cu O + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol +thermo_modify norm yes +thermo 1 +fix 1 all nve +fix 2 all qeq/comb 1 0.0001 + +#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz +#dump_modify 1 element Cu O + +run 2 +Memory usage per processor = 412.257 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 0 1 -5.307041 -5.3071702 -2.6165358 -2.6906344 0.65350507 -1.3070101 25.62 25.62 25.62 16816.568 + 1 1.0020305 -5.3673359 -5.3674653 -2.9542297 -2.4132356 0.65350576 -1.3070115 25.62 25.62 25.62 16816.568 + 2 1.0060932 -5.3673341 -5.367464 -2.9542249 -2.4132391 0.65350631 -1.3070126 25.62 25.62 25.62 16816.568 +Loop time of 0.199257 on 4 procs for 2 steps with 1296 atoms + +Pair time (%) = 0.025626 (12.8608) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000734687 (0.368714) +Outpt time (%) = 6.24657e-05 (0.0313494) +Other time (%) = 0.172834 (86.7391) + +Nlocal: 324 ave 324 max 324 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4943 ave 4943 max 4943 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 202608 max 202608 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.001 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 413.442 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 2 1.0060932 -5.3330786 -5.3332085 -2.974622 -2.3585866 0.65350631 -1.3070126 25.62 25.62 25.62 16816.568 + 3 1.0060932 -5.3363314 -5.3364614 -2.9750737 -2.3613876 0.65350631 -1.3070126 25.594384 25.59438 25.594381 16766.172 + 4 1.0060932 -5.3395378 -5.3396678 -2.9754737 -2.3641941 0.65350631 -1.3070126 25.568768 25.56876 25.568762 16715.877 + 5 1.0060932 -5.3426973 -5.3428272 -2.9758213 -2.3670059 0.65350631 -1.3070126 25.543152 25.54314 25.543143 16665.683 + 6 1.0060932 -5.3458091 -5.3459391 -2.976116 -2.3698231 0.65350631 -1.3070126 25.517536 25.51752 25.517525 16615.589 + 7 1.0060932 -5.3488729 -5.3490029 -2.9763572 -2.3726457 0.65350631 -1.3070126 25.49192 25.4919 25.491906 16565.596 + 8 1.0060932 -5.3518881 -5.352018 -2.9765443 -2.3754737 0.65350631 -1.3070126 25.466304 25.46628 25.466287 16515.703 + 9 1.0060932 -5.3656903 -5.3658203 -2.9875426 -2.3782777 0.65350631 -1.3070126 25.440688 25.44066 25.440668 16465.91 + 10 1.0060932 -5.4358893 -5.4360193 -3.0549604 -2.3810589 0.65350631 -1.3070126 25.415072 25.41504 25.415049 16416.218 + 11 1.0060932 -5.5658375 -5.5659675 -3.1821225 -2.383845 0.65350631 -1.3070126 25.389457 25.38942 25.389431 16366.626 + 12 1.0060932 -5.7515526 -5.7516825 -3.3650465 -2.386636 0.65350631 -1.3070126 25.363842 25.3638 25.363812 16317.134 + 13 1.0060932 -5.9870179 -5.9871478 -3.5977159 -2.389432 0.65350631 -1.3070126 25.338226 25.33818 25.338193 16267.742 + 14 1.0060932 -6.2643867 -6.2645166 -3.8722838 -2.3922328 0.65350631 -1.3070126 25.312609 25.31256 25.312574 16218.448 + 15 1.0060932 -6.5742496 -6.5743796 -4.1793409 -2.3950387 0.65350631 -1.3070126 25.286991 25.28694 25.286955 16169.253 + 16 1.0060932 -6.9059598 -6.9060897 -4.5082402 -2.3978495 0.65350631 -1.3070126 25.261372 25.26132 25.261335 16120.158 + 17 1.0060932 -7.2480121 -7.248142 -4.8474768 -2.4006652 0.65350631 -1.3070126 25.235753 25.2357 25.235715 16071.161 + 18 1.0060932 -7.5884527 -7.5885827 -5.1850968 -2.4034859 0.65350631 -1.3070126 25.210133 25.21008 25.210095 16022.263 + 19 1.0060932 -7.9153023 -7.9154322 -5.5091208 -2.4063115 0.65350631 -1.3070126 25.184513 25.18446 25.184476 15973.465 + 20 1.0060932 -8.2170093 -8.2171392 -5.8079805 -2.4091587 0.65350631 -1.3070126 25.158893 25.158841 25.158856 15924.766 + 21 1.0060932 -8.4829952 -8.4831252 -6.0709401 -2.4121851 0.65350631 -1.3070126 25.133273 25.133223 25.133237 15876.167 + 22 1.0060932 -8.7035764 -8.7037064 -6.2884852 -2.4152212 0.65350631 -1.3070126 25.107653 25.107605 25.107619 15827.668 + 23 1.0060932 -8.8708084 -8.8709383 -6.4526739 -2.4182644 0.65350631 -1.3070126 25.082033 25.081988 25.082001 15779.269 + 24 1.0060932 -8.9786185 -8.9787484 -6.5574338 -2.4213146 0.65350631 -1.3070126 25.056413 25.056373 25.056384 15730.97 + 25 1.0060932 -9.0230363 -9.0231663 -6.5987945 -2.4243718 0.65350631 -1.3070126 25.030793 25.030761 25.03077 15682.774 + 26 1.0060932 -9.0240207 -9.0241507 -6.5993965 -2.4247541 0.65350631 -1.3070126 25.027591 25.027564 25.027572 15676.761 + 27 1.0060932 -9.0241307 -9.0242606 -6.5993156 -2.424945 0.65350631 -1.3070126 25.02599 25.02597 25.025976 15673.76 + 28 1.0060932 -9.0241311 -9.024261 -6.5993219 -2.4249391 0.65350631 -1.3070126 25.026038 25.02602 25.026025 15673.853 + 29 1.0060932 -9.0241311 -9.0242611 -6.5993235 -2.4249376 0.65350631 -1.3070126 25.02605 25.026033 25.026038 15673.876 + 30 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.65350631 -1.3070126 25.026056 25.026039 25.026044 15673.888 + 31 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.65350631 -1.3070126 25.026056 25.026039 25.026044 15673.888 +Loop time of 2.31824 on 4 procs for 29 steps with 1296 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -5.33320852891 -9.02426111934 -9.02426111934 + Force two-norm initial, final = 2433.86 193.581 + Force max component initial, final = 1405.28 113.287 + Final line search alpha, max atom move = 2.69382e-10 3.05176e-08 + Iterations, force evaluations = 29 83 + +Pair time (%) = 2.07482 (89.4999) +Neigh time (%) = 0.173133 (7.46831) +Comm time (%) = 0.0567805 (2.44929) +Outpt time (%) = 0.000948668 (0.0409219) +Other time (%) = 0.0125538 (0.541521) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 215568 ave 220160 max 213600 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 4 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +fix 1 all nve +run 1 +Memory usage per processor = 412.415 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 31 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.63638209 -1.2727642 25.026056 25.026039 25.026044 15673.888 + 32 0.89047585 -9.039436 -9.0395511 -6.7149991 -2.3245519 0.63638241 -1.2727648 25.026056 25.026039 25.026044 15673.888 +Loop time of 0.12376 on 4 procs for 1 steps with 1296 atoms + +Pair time (%) = 0.0256067 (20.6905) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000612259 (0.494713) +Outpt time (%) = 9.44734e-05 (0.0763357) +Other time (%) = 0.097447 (78.7384) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 215568 ave 220160 max 213600 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +#undump 1 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471) +run 10 +Memory usage per processor = 412.652 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 32 25.026056 25.026039 25.026044 0 0 0 -1.6161297e+08 -1.6914237e+08 -1.6702142e+08 1071968.8 1327464.7 391905.86 + 33 25.026307 25.026039 25.026044 0 0 0 -1.6161297e+08 -1.6914237e+08 -1.6702142e+08 1071968.8 1327464.7 391905.86 + 34 25.026557 25.026039 25.026044 0 0 0 54810325 -61048772 -58927789 1071982.1 1327546.1 391898.77 + 35 25.026807 25.026039 25.026044 0 0 0 2.7124117e+08 47044270 49165285 1071995.3 1327627.6 391891.69 + 36 25.027057 25.026039 25.026044 0 0 0 4.8767934e+08 1.5513664e+08 1.5725769e+08 1072008.6 1327709.1 391884.6 + 37 25.027308 25.026039 25.026044 0 0 0 7.0412458e+08 2.6322823e+08 2.653493e+08 1072021.8 1327790.5 391877.51 + 38 25.027558 25.026039 25.026044 0 0 0 9.2057666e+08 3.713189e+08 3.7344e+08 1072035.1 1327872 391870.43 + 39 25.027808 25.026039 25.026044 0 0 0 1.1370353e+09 4.7940855e+08 4.8152966e+08 1072048.4 1327953.4 391863.34 + 40 25.028058 25.026039 25.026044 0 0 0 1.3535004e+09 5.8749704e+08 5.8961818e+08 1072061.7 1328034.8 391856.26 + 41 25.028309 25.026039 25.026044 0 0 0 1.5699715e+09 6.9558428e+08 6.9770543e+08 1072075 1328116.2 391849.18 + 42 25.028559 25.026039 25.026044 0 0 0 1.7864486e+09 8.0367013e+08 8.057913e+08 1072088.3 1328197.7 391842.09 +Loop time of 0.310848 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.299549 (96.3652) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00796747 (2.56314) +Outpt time (%) = 0.00319105 (1.02656) +Other time (%) = 0.00014019 (0.0450993) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 215568 ave 220160 max 213600 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 413.126 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 42 25.028559 25.026039 25.026044 0 0 0 2.0029313e+09 9.1175447e+08 9.1387565e+08 1072101.6 1328279.1 391835.01 + 43 25.028559 25.026039 25.026294 0 0 0 2.0029313e+09 9.1175447e+08 9.1387565e+08 1072101.6 1328279.1 391835.01 + 44 25.028559 25.026039 25.026544 0 0 0 2.1110248e+09 1.019848e+09 1.1302984e+09 1072079.3 1328365.3 391827.47 + 45 25.028559 25.026039 25.026795 0 0 0 2.2191166e+09 1.127941e+09 1.3467276e+09 1072057 1328451.5 391819.92 + 46 25.028559 25.026039 25.027045 0 0 0 2.3272065e+09 1.2360334e+09 1.5631629e+09 1072034.7 1328537.8 391812.38 + 47 25.028559 25.026039 25.027295 0 0 0 2.4352945e+09 1.3441249e+09 1.7796041e+09 1072012.3 1328624 391804.83 + 48 25.028559 25.026039 25.027545 0 0 0 2.5433803e+09 1.4522156e+09 1.9960509e+09 1071990 1328710.2 391797.28 + 49 25.028559 25.026039 25.027796 0 0 0 2.6514639e+09 1.5603052e+09 2.2125031e+09 1071967.7 1328796.4 391789.72 + 50 25.028559 25.026039 25.028046 0 0 0 2.7595452e+09 1.6683937e+09 2.4289605e+09 1071945.4 1328882.6 391782.17 + 51 25.028559 25.026039 25.028296 0 0 0 2.867624e+09 1.776481e+09 2.6454229e+09 1071923.1 1328968.8 391774.61 + 52 25.028559 25.026039 25.028546 0 0 0 2.9757003e+09 1.8845668e+09 2.8618899e+09 1071900.8 1329054.9 391767.05 +Loop time of 0.315019 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.302888 (96.1492) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00890404 (2.82651) +Outpt time (%) = 0.00307637 (0.976569) +Other time (%) = 0.000150442 (0.0477566) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 215568 ave 220160 max 213600 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 413.6 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 52 25.028559 25.026039 25.028546 0 0 0 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.5 1329141.1 391759.48 + 53 25.028559 25.026039 25.028546 0 0 5.0057093e-07 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.5 1329141.1 391759.48 + 54 25.028559 25.026039 25.028546 0 0 1.0011419e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.4 1329141.1 608269.82 + 55 25.028559 25.026039 25.028546 0 0 1.5017128e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.3 1329141 824780.16 + 56 25.028559 25.026039 25.028546 0 0 2.0022837e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.2 1329141 1041290.5 + 57 25.028559 25.026039 25.028546 0 0 2.5028546e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.2 1329140.9 1257800.8 + 58 25.028559 25.026039 25.028546 0 0 3.0034256e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.1 1329140.9 1474311.2 + 59 25.028559 25.026039 25.028546 0 0 3.5039965e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878 1329140.8 1690821.5 + 60 25.028559 25.026039 25.028546 0 0 4.0045674e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878 1329140.8 1907331.8 + 61 25.028559 25.026039 25.028546 0 0 4.5051384e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.9 1329140.7 2123842.2 + 62 25.028559 25.026039 25.028546 0 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.7 2340352.5 +Loop time of 0.314847 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.302369 (96.0368) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0093742 (2.97739) +Outpt time (%) = 0.00294709 (0.93604) +Other time (%) = 0.00015682 (0.0498083) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 215568 ave 220160 max 213600 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 414.075 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 62 25.028559 25.026039 25.028546 0 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.6 2556862.9 + 63 25.028559 25.026039 25.028546 5.0052078e-07 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.6 2556862.9 + 64 25.028559 25.026039 25.028546 1.0010416e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1288366.3 1329140.7 2556862.8 + 65 25.028559 25.026039 25.028546 1.5015623e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1504854.8 1329140.7 2556862.7 + 66 25.028559 25.026039 25.028546 2.0020831e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1721343.4 1329140.7 2556862.6 + 67 25.028559 25.026039 25.028546 2.5026039e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1937831.9 1329140.8 2556862.5 + 68 25.028559 25.026039 25.028546 3.0031247e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2154320.4 1329140.8 2556862.4 + 69 25.028559 25.026039 25.028546 3.5036454e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2370809 1329140.8 2556862.3 + 70 25.028559 25.026039 25.028546 4.0041662e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2587297.5 1329140.8 2556862.2 + 71 25.028559 25.026039 25.028546 4.504687e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2803786 1329140.9 2556862.1 + 72 25.028559 25.026039 25.028546 5.0052078e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 3020274.6 1329140.9 2556862 +Loop time of 0.314899 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.302122 (95.9424) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00967807 (3.07338) +Outpt time (%) = 0.00294942 (0.936622) +Other time (%) = 0.000149965 (0.0476232) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 215568 ave 220160 max 213600 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 862272 +Ave neighs/atom = 665.333 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.HfO2.9Jan12.linux.1 b/examples/comb/log.comb.HfO2.9Jan12.linux.1 new file mode 100644 index 0000000000..c402b4191b --- /dev/null +++ b/examples/comb/log.comb.HfO2.9Jan12.linux.1 @@ -0,0 +1,193 @@ +LAMMPS (10 Jan 2012) +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.m-HfO2 + triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0) + 1 by 1 by 1 MPI processor grid + 1500 atoms +#read_data data.t-HfO2 +#read_data data.c-HfO2 + +mass 1 178.0 +group type1 type 1 +500 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +1000 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Hf O + +neighbor 0.5 bin +neigh_modify every 10 delay 10 check yes + +timestep 0.00020 + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 element Hf O +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2 +thermo_modify norm yes + +fix 1 all nvt temp 300.0 300.0 0.1 +thermo 1 +run 1 +Memory usage per processor = 1771.07 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 0 0 -10.375148 -10.375148 4.2805776 -14.655726 -402517.96 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 + 1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 +Loop time of 0.120123 on 1 procs for 1 steps with 1500 atoms + +Pair time (%) = 0.119944 (99.8509) +Neigh time (%) = 0 (0) +Comm time (%) = 8.41618e-05 (0.070063) +Outpt time (%) = 3.40939e-05 (0.0283825) +Other time (%) = 6.07967e-05 (0.0506121) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 +fix 2 all qeq/comb 1 0.003 file fq.out +run 5 +Memory usage per processor = 1771.89 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 2.7464939 -1.373247 + 2 1.2795093 -11.722657 -11.722823 -2.5378829 -9.1849398 -1178231.8 17627.802 25.642 25.957 26.4845 -4.46691 2.7464939 -1.373247 + 3 3.9305261 -11.722662 -11.72317 -2.5381759 -9.1849941 -1176818.8 17627.802 25.642 25.957 26.4845 -4.46691 2.7464667 -1.3732333 + 4 8.163283 -11.722618 -11.723672 -2.5386819 -9.1849902 -1174685 17627.802 25.642 25.957 26.4845 -4.46691 2.7464056 -1.3732028 + 5 13.960256 -11.722526 -11.724329 -2.5394249 -9.1849042 -1171826.4 17627.802 25.642 25.957 26.4845 -4.46691 2.7463184 -1.3731592 + 6 21.29783 -11.722408 -11.72516 -2.5403916 -9.184768 -1168232.6 17627.802 25.642 25.957 26.4845 -4.46691 2.7462211 -1.3731106 +Loop time of 2.40353 on 1 procs for 5 steps with 1500 atoms + +Pair time (%) = 0.598113 (24.8847) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000421047 (0.0175178) +Outpt time (%) = 0.000158072 (0.00657663) +Other time (%) = 1.80484 (75.0912) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.0002 +minimize 1.0e-12 1.0e-18 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 1773.36 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 6 21.29783 -11.670408 -11.673159 -2.8765459 -8.7966134 -1265631.7 17627.802 25.642 25.957 26.4845 -4.46691 2.7462211 -1.3731106 + 7 21.29783 -11.675131 -11.677882 -2.881099 -8.7967827 -1253486.8 17619.929 25.636872 25.952496 26.482562 -4.46691 2.7462211 -1.3731106 + 8 21.29783 -11.679808 -11.68256 -2.8856058 -8.7969538 -1240999.6 17612.041 25.631743 25.947989 26.480601 -4.46691 2.7462211 -1.3731106 + 9 21.29783 -11.684439 -11.68719 -2.8900654 -8.7971248 -1228174.4 17604.137 25.626615 25.943479 26.478617 -4.46691 2.7462211 -1.3731106 + 10 21.29783 -11.689021 -11.691773 -2.8944766 -8.797296 -1215016.6 17596.218 25.621486 25.938967 26.476607 -4.46691 2.7462211 -1.3731106 + 11 21.29783 -11.693555 -11.696306 -2.8988384 -8.7974677 -1201528.9 17588.281 25.616358 25.934452 26.474572 -4.46691 2.7462211 -1.3731106 + 12 21.29783 -11.698037 -11.700788 -2.9031496 -8.7976389 -1187674.4 17580.327 25.61123 25.929934 26.472509 -4.46691 2.7462211 -1.3731106 + 13 21.29783 -11.70247 -11.705221 -2.9074093 -8.7978121 -1173415.2 17572.353 25.606101 25.925412 26.470418 -4.46691 2.7462211 -1.3731106 + 14 21.29783 -11.707235 -11.709986 -2.9120023 -8.7979838 -1158172.5 17564.36 25.600973 25.920887 26.468297 -4.46691 2.7462211 -1.3731106 + 15 21.29783 -11.713863 -11.716614 -2.9184576 -8.7981563 -1142098.6 17556.347 25.595844 25.916358 26.466147 -4.46691 2.7462211 -1.3731106 + 16 21.29783 -11.722779 -11.72553 -2.9272014 -8.7983285 -1129422 17548.315 25.590716 25.911823 26.463971 -4.46691 2.7462211 -1.3731106 + 17 21.29783 -11.741011 -11.743762 -2.9452614 -8.7985004 -1124627 17540.249 25.585588 25.90728 26.46175 -4.46691 2.7462211 -1.3731106 + 18 21.29783 -11.748152 -11.750903 -2.9522304 -8.7986728 -1124520.6 17532.121 25.580459 25.902721 26.459445 -4.46691 2.7462211 -1.3731106 + 19 21.29783 -11.75378 -11.756532 -2.9576857 -8.7988459 -1119185 17523.917 25.575331 25.898158 26.457028 -4.46691 2.7462211 -1.3731106 + 20 21.29783 -11.758859 -11.761611 -2.9625911 -8.7990195 -1104339.2 17515.652 25.570202 25.89359 26.45452 -4.46691 2.7462211 -1.3731106 + 21 21.29783 -11.76349 -11.766241 -2.9670486 -8.7991922 -1076322.1 17507.352 25.565074 25.889017 26.451959 -4.46691 2.7462211 -1.3731106 + 22 21.29783 -11.767701 -11.770452 -2.9710158 -8.7994367 -1048872.9 17499.053 25.559946 25.884435 26.449405 -4.46691 2.7462211 -1.3731106 + 23 21.29783 -11.775875 -11.778626 -2.9749154 -8.8037107 -1025626.1 17490.752 25.554817 25.879846 26.446854 -4.46691 2.7462211 -1.3731106 + 24 21.29783 -11.813826 -11.816577 -2.9785903 -8.8379868 -1008756.2 17482.437 25.549689 25.875251 26.444283 -4.46691 2.7462211 -1.3731106 + 25 21.29783 -11.910194 -11.912945 -2.982199 -8.9307461 -995245.49 17474.1 25.54456 25.870662 26.441668 -4.46691 2.7462211 -1.3731106 + 26 21.29783 -11.910731 -11.913482 -2.982422 -8.9310604 -994153.58 17473.579 25.54424 25.870377 26.441502 -4.46691 2.7462211 -1.3731106 + 27 21.29783 -11.910731 -11.913482 -2.982422 -8.9310604 -994153.58 17473.579 25.54424 25.870377 26.441502 -4.46691 2.7462211 -1.3731106 +Loop time of 5.40827 on 1 procs for 21 steps with 1500 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -11.6731593188 -11.9134824619 -11.9134824619 + Force two-norm initial, final = 25697.5 19505.2 + Force max component initial, final = 18706.6 13710.2 + Final line search alpha, max atom move = 2.78239e-14 3.8147e-10 + Iterations, force evaluations = 21 44 + +Pair time (%) = 5.39078 (99.6768) +Neigh time (%) = 0 (0) +Comm time (%) = 0.003757 (0.0694677) +Outpt time (%) = 0.000648499 (0.0119909) +Other time (%) = 0.0130765 (0.241788) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 +min_modify dmax 0.005 line quadratic + +velocity all create 300.1 2398378 +run 10 +Memory usage per processor = 1771.89 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 27 300.1 -11.874717 -11.913482 -2.982422 -8.9310604 -990851.4 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 28 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 29 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 30 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 31 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 32 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 33 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 34 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 35 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 36 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 + 37 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149 +Loop time of 1.66635 on 1 procs for 10 steps with 1500 atoms + +Pair time (%) = 1.19877 (71.9397) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000849009 (0.0509501) +Outpt time (%) = 0.00031805 (0.0190866) +Other time (%) = 0.466416 (27.9902) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.045e+06 ave 1.045e+06 max 1.045e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1045000 +Ave neighs/atom = 696.667 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.HfO2.9Jan12.linux.4 b/examples/comb/log.comb.HfO2.9Jan12.linux.4 new file mode 100644 index 0000000000..38e21bba20 --- /dev/null +++ b/examples/comb/log.comb.HfO2.9Jan12.linux.4 @@ -0,0 +1,291 @@ +LAMMPS (10 Jan 2012) +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.m-HfO2 + triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0) + 1 by 2 by 2 MPI processor grid + 1500 atoms +#read_data data.t-HfO2 +#read_data data.c-HfO2 + +mass 1 178.0 +group type1 type 1 +500 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +1000 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Hf O + +neighbor 0.5 bin +neigh_modify every 10 delay 10 check yes + +timestep 0.00020 + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 element Hf O +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2 +thermo_modify norm yes + +fix 1 all nvt temp 300.0 300.0 0.1 +thermo 1 +run 1 +Memory usage per processor = 416.525 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 0 0 -10.375148 -10.375148 4.2805776 -14.655726 -402517.96 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 + 1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 +Loop time of 0.0318046 on 4 procs for 1 steps with 1500 atoms + +Pair time (%) = 0.030692 (96.502) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102538 (3.224) +Outpt time (%) = 3.89218e-05 (0.122378) +Other time (%) = 4.82202e-05 (0.151614) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259375 ave 259375 max 259375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 +fix 2 all qeq/comb 1 0.003 file fq.out +run 5 +Memory usage per processor = 416.923 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 2.480664 -1.240332 + 2 1.332821 -11.209515 -11.209687 -3.2054666 -8.0042207 -1191111.8 17627.802 25.642 25.957 26.4845 -4.46691 2.480664 -1.240332 + 3 4.354723 -11.20952 -11.210083 -3.2057752 -8.0043075 -1189669.1 17627.802 25.642 25.957 26.4845 -4.46691 2.4806442 -1.2403221 + 4 9.3099681 -11.2095 -11.210703 -3.206296 -8.0044071 -1187480.4 17627.802 25.642 25.957 26.4845 -4.46691 2.4805928 -1.2402964 + 5 16.179541 -11.209458 -11.211548 -3.2070561 -8.0044916 -1184541.9 17627.802 25.642 25.957 26.4845 -4.46691 2.4805273 -1.2402636 + 6 24.937669 -11.209421 -11.212642 -3.2080101 -8.0046317 -1180839.7 17627.802 25.642 25.957 26.4845 -4.46691 2.4804545 -1.2402272 +Loop time of 0.665697 on 4 procs for 5 steps with 1500 atoms + +Pair time (%) = 0.150524 (22.6115) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00534689 (0.803202) +Outpt time (%) = 0.000192285 (0.0288847) +Other time (%) = 0.509634 (76.5564) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259375 ave 259375 max 259375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.0002 +minimize 1.0e-12 1.0e-18 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 417.638 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 6 24.937669 -11.119392 -11.122613 -3.7917885 -7.3308248 -1331535.2 17627.802 25.642 25.957 26.4845 -4.46691 2.4804545 -1.2402272 + 7 24.937669 -11.124364 -11.127585 -3.7966203 -7.3309649 -1319068.8 17619.914 25.636872 25.952494 26.482541 -4.46691 2.4804545 -1.2402272 + 8 24.937669 -11.12929 -11.132511 -3.8014047 -7.3311063 -1306249 17612.011 25.631743 25.947986 26.480559 -4.46691 2.4804545 -1.2402272 + 9 24.937669 -11.134167 -11.137388 -3.8061404 -7.3312478 -1293080.4 17604.094 25.626615 25.943476 26.478554 -4.46691 2.4804545 -1.2402272 + 10 24.937669 -11.138994 -11.142216 -3.8108264 -7.3313893 -1279568.8 17596.16 25.621486 25.938963 26.476524 -4.46691 2.4804545 -1.2402272 + 11 24.937669 -11.143771 -11.146993 -3.8154614 -7.3315313 -1265720.4 17588.21 25.616358 25.934448 26.474468 -4.46691 2.4804545 -1.2402272 + 12 24.937669 -11.148496 -11.151717 -3.8200446 -7.3316729 -1251540.8 17580.241 25.61123 25.92993 26.472385 -4.46691 2.4804545 -1.2402272 + 13 24.937669 -11.153513 -11.156734 -3.8249183 -7.3318161 -1237144.2 17572.254 25.606101 25.925408 26.470273 -4.46691 2.4804545 -1.2402272 + 14 24.937669 -11.16005 -11.163272 -3.8313134 -7.3319582 -1222915.3 17564.247 25.600973 25.920884 26.46813 -4.46691 2.4804545 -1.2402272 + 15 24.937669 -11.16669 -11.169911 -3.8378099 -7.332101 -1208411.1 17556.216 25.595844 25.916354 26.465954 -4.46691 2.4804545 -1.2402272 + 16 24.937669 -11.176313 -11.179534 -3.8472905 -7.3322435 -1194529.9 17548.16 25.590716 25.911819 26.463742 -4.46691 2.4804545 -1.2402272 + 17 24.937669 -11.189963 -11.193184 -3.8607982 -7.3323858 -1181590.6 17540.074 25.585588 25.907276 26.461489 -4.46691 2.4804545 -1.2402272 + 18 24.937669 -11.198449 -11.20167 -3.8691419 -7.332528 -1166711 17531.951 25.580459 25.902722 26.459188 -4.46691 2.4804545 -1.2402272 + 19 24.937669 -11.205262 -11.208484 -3.8758138 -7.3326699 -1151023.9 17523.796 25.575331 25.89816 26.456843 -4.46691 2.4804545 -1.2402272 + 20 24.937669 -11.212314 -11.215535 -3.8827236 -7.3328117 -1135134.5 17515.611 25.570202 25.893592 26.454455 -4.46691 2.4804545 -1.2402272 + 21 24.937669 -11.218016 -11.221237 -3.8882845 -7.3329526 -1118552.5 17507.392 25.565074 25.889016 26.45202 -4.46691 2.4804545 -1.2402272 + 22 24.937669 -11.222659 -11.225881 -3.8927875 -7.333093 -1101383.9 17499.139 25.559946 25.884434 26.449538 -4.46691 2.4804545 -1.2402272 + 23 24.937669 -11.226952 -11.230173 -3.8969397 -7.3332337 -1083865.1 17490.854 25.554817 25.879846 26.447008 -4.46691 2.4804545 -1.2402272 + 24 24.937669 -11.231023 -11.234244 -3.9008707 -7.3333736 -1066045.2 17482.533 25.549689 25.875252 26.444426 -4.46691 2.4804545 -1.2402272 + 25 24.937669 -11.235033 -11.238254 -3.9047394 -7.3335144 -1047983.4 17474.175 25.54456 25.870652 26.441792 -4.46691 2.4804545 -1.2402272 + 26 24.937669 -11.238979 -11.242201 -3.9085455 -7.333655 -1029686.9 17465.779 25.539432 25.866046 26.4391 -4.46691 2.4804545 -1.2402272 + 27 24.937669 -11.242863 -11.246084 -3.9122887 -7.3337956 -1011163.7 17457.34 25.534304 25.861433 26.436349 -4.46691 2.4804545 -1.2402272 + 28 24.937669 -11.246686 -11.249907 -3.9159688 -7.3339381 -992422.88 17448.858 25.529175 25.856812 26.433534 -4.46691 2.4804545 -1.2402272 + 29 24.937669 -11.250446 -11.253668 -3.9195856 -7.3340819 -973472.02 17440.328 25.524047 25.852184 26.430652 -4.46691 2.4804545 -1.2402272 + 30 24.937669 -11.254146 -11.257367 -3.923139 -7.3342279 -954319.47 17431.749 25.518918 25.847547 26.427699 -4.46691 2.4804545 -1.2402272 + 31 24.937669 -11.257781 -11.261003 -3.9266292 -7.3343734 -934971.89 17423.116 25.51379 25.842902 26.424669 -4.46691 2.4804545 -1.2402272 + 32 24.937669 -11.261355 -11.264576 -3.9300563 -7.3345201 -915438.13 17414.426 25.508662 25.838247 26.421559 -4.46691 2.4804545 -1.2402272 + 33 24.937669 -11.264868 -11.268089 -3.9334206 -7.3346683 -895726.51 17405.675 25.503533 25.833583 26.418362 -4.46691 2.4804545 -1.2402272 + 34 24.937669 -11.268319 -11.27154 -3.9367223 -7.3348175 -875844.65 17396.86 25.498405 25.828908 26.415072 -4.46691 2.4804545 -1.2402272 + 35 24.937669 -11.271708 -11.27493 -3.9399621 -7.3349676 -855800.42 17387.974 25.493276 25.824221 26.411684 -4.46691 2.4804545 -1.2402272 + 36 24.937669 -11.275035 -11.278257 -3.9431406 -7.3351162 -835600.16 17379.014 25.488148 25.819523 26.40819 -4.46691 2.4804545 -1.2402272 + 37 24.937669 -11.278302 -11.281523 -3.9462585 -7.3352643 -815252.4 17369.973 25.48302 25.814811 26.404583 -4.46691 2.4804545 -1.2402272 + 38 24.937669 -11.281508 -11.284729 -3.949317 -7.3354119 -794764.78 17360.845 25.477891 25.810085 26.400852 -4.46691 2.4804545 -1.2402272 + 39 24.937669 -11.284657 -11.287878 -3.9523172 -7.335561 -774146.03 17351.623 25.472763 25.805345 26.396989 -4.46691 2.4804545 -1.2402272 + 40 24.937669 -11.28775 -11.290971 -3.9552606 -7.3357107 -753402.85 17342.3 25.467634 25.800587 26.392983 -4.46691 2.4804545 -1.2402272 + 41 24.937669 -11.290789 -11.294011 -3.9581487 -7.3358619 -732542.91 17332.865 25.462506 25.795813 26.388822 -4.46691 2.4804545 -1.2402272 + 42 24.937669 -11.293778 -11.296999 -3.9609838 -7.3360152 -711573.18 17323.31 25.457378 25.791019 26.384491 -4.46691 2.4804545 -1.2402272 + 43 24.937669 -11.296716 -11.299937 -3.9637679 -7.3361695 -690499.53 17313.623 25.452249 25.786204 26.379975 -4.46691 2.4804545 -1.2402272 + 44 24.937669 -11.299611 -11.302832 -3.966504 -7.3363285 -669329.96 17303.791 25.447121 25.781367 26.375256 -4.46691 2.4804545 -1.2402272 + 45 24.937669 -11.302465 -11.305686 -3.9691953 -7.336491 -648069.16 17293.8 25.441992 25.776504 26.370314 -4.46691 2.4804545 -1.2402272 + 46 24.937669 -11.30528 -11.308502 -3.9718455 -7.3366562 -626720.99 17283.632 25.436864 25.771614 26.365124 -4.46691 2.4804545 -1.2402272 + 47 24.937669 -11.307978 -11.311199 -3.9743804 -7.3368185 -605946.37 17273.585 25.431893 25.766844 26.359827 -4.46691 2.4804545 -1.2402272 + 48 24.937669 -11.310512 -11.313733 -3.9767586 -7.3369747 -586171.83 17263.86 25.427179 25.76229 26.35453 -4.46691 2.4804545 -1.2402272 + 49 24.937669 -11.312898 -11.31612 -3.978995 -7.3371247 -567358.74 17254.444 25.422709 25.757942 26.349233 -4.46691 2.4804545 -1.2402272 + 50 24.937669 -11.315151 -11.318372 -3.9811032 -7.337269 -549468.1 17245.321 25.418472 25.753791 26.343936 -4.46691 2.4804545 -1.2402272 + 51 24.937669 -11.317282 -11.320503 -3.9830955 -7.3374078 -532460.71 17236.477 25.414458 25.749827 26.33864 -4.46691 2.4804545 -1.2402272 + 52 24.937669 -11.319303 -11.322525 -3.9849831 -7.3375416 -516297.54 17227.899 25.410655 25.746041 26.333343 -4.46691 2.4804545 -1.2402272 + 53 24.937669 -11.321225 -11.324447 -3.9867761 -7.3376707 -500940.12 17219.573 25.407053 25.742425 26.328046 -4.46691 2.4804545 -1.2402272 + 54 24.937669 -11.323058 -11.326279 -3.9884836 -7.3377956 -486350.73 17211.488 25.403642 25.738971 26.322749 -4.46691 2.4804545 -1.2402272 + 55 24.937669 -11.32481 -11.328031 -3.9901141 -7.3379171 -472493.07 17203.631 25.400413 25.735671 26.317452 -4.46691 2.4804545 -1.2402272 + 56 24.937669 -11.326489 -11.32971 -3.9916749 -7.3380352 -459331.31 17195.991 25.397358 25.732517 26.312155 -4.46691 2.4804545 -1.2402272 + 57 24.937669 -11.328102 -11.331323 -3.9931729 -7.3381501 -446830.89 17188.558 25.394466 25.729502 26.306858 -4.46691 2.4804545 -1.2402272 + 58 24.937669 -11.329654 -11.332876 -3.9946142 -7.3382614 -434958.48 17181.322 25.391731 25.72662 26.301561 -4.46691 2.4804545 -1.2402272 + 59 24.937669 -11.331153 -11.334374 -3.9960043 -7.3383695 -423682.29 17174.272 25.389145 25.723864 26.296264 -4.46691 2.4804545 -1.2402272 + 60 24.937669 -11.332601 -11.335823 -3.9973482 -7.3384745 -412971.91 17167.399 25.386699 25.721228 26.290967 -4.46691 2.4804545 -1.2402272 + 61 24.937669 -11.334006 -11.337227 -3.9986504 -7.3385765 -402798.3 17160.695 25.384388 25.718706 26.285671 -4.46691 2.4804545 -1.2402272 + 62 24.937669 -11.335369 -11.338591 -3.999915 -7.3386757 -393133.76 17154.152 25.382205 25.716293 26.280374 -4.46691 2.4804545 -1.2402272 + 63 24.937669 -11.336696 -11.339918 -4.0011456 -7.3387722 -383951.94 17147.76 25.380142 25.713983 26.275077 -4.46691 2.4804545 -1.2402272 + 64 24.937669 -11.33799 -11.341212 -4.0023455 -7.3388662 -375227.79 17141.513 25.378195 25.711772 26.26978 -4.46691 2.4804545 -1.2402272 + 65 24.937669 -11.339254 -11.342475 -4.0035177 -7.3389578 -366937.52 17135.404 25.376357 25.709653 26.264483 -4.46691 2.4804545 -1.2402272 + 66 24.937669 -11.340491 -11.343712 -4.0046649 -7.3390471 -359058.56 17129.426 25.374623 25.707624 26.259186 -4.46691 2.4804545 -1.2402272 + 67 24.937669 -11.341702 -11.344924 -4.0057895 -7.3391342 -351569.51 17123.572 25.372988 25.70568 26.253889 -4.46691 2.4804545 -1.2402272 + 68 24.937669 -11.342892 -11.346113 -4.0068937 -7.3392192 -344450.1 17117.836 25.371447 25.703816 26.248592 -4.46691 2.4804545 -1.2402272 + 69 24.937669 -11.344061 -11.347282 -4.0079795 -7.3393023 -337681.13 17112.212 25.369995 25.702029 26.243295 -4.46691 2.4804545 -1.2402272 + 70 24.937669 -11.345211 -11.348432 -4.0090487 -7.3393835 -331244.45 17106.696 25.368628 25.700315 26.237998 -4.46691 2.4804545 -1.2402272 + 71 24.937669 -11.346345 -11.349567 -4.0101029 -7.3394638 -325123.5 17101.281 25.367342 25.698671 26.232702 -4.46691 2.4804545 -1.2402272 + 72 24.937669 -11.347464 -11.350685 -4.0111435 -7.3395417 -319300.89 17095.963 25.366132 25.697093 26.227405 -4.46691 2.4804545 -1.2402272 + 73 24.937669 -11.34857 -11.351791 -4.0121718 -7.3396197 -313762.69 17090.736 25.364996 25.695578 26.222108 -4.46691 2.4804545 -1.2402272 + 74 24.937669 -11.349662 -11.352883 -4.0131891 -7.3396939 -308492.11 17085.598 25.363929 25.694123 26.216811 -4.46691 2.4804545 -1.2402272 + 75 24.937669 -11.350742 -11.353963 -4.0141963 -7.3397671 -303476.96 17080.542 25.362927 25.692725 26.211514 -4.46691 2.4804545 -1.2402272 + 76 24.937669 -11.351812 -11.355033 -4.0151946 -7.3398386 -298703.85 17075.566 25.361989 25.691382 26.206217 -4.46691 2.4804545 -1.2402272 + 77 24.937669 -11.352873 -11.356094 -4.0161846 -7.3399096 -294161.04 17070.665 25.36111 25.690091 26.20092 -4.46691 2.4804545 -1.2402272 + 78 24.937669 -11.353926 -11.357147 -4.0171674 -7.3399796 -289836.52 17065.836 25.360288 25.688849 26.195623 -4.46691 2.4804545 -1.2402272 + 79 24.937669 -11.35497 -11.358192 -4.0181434 -7.3400483 -285719.12 17061.075 25.35952 25.687655 26.190326 -4.46691 2.4804545 -1.2402272 + 80 24.937669 -11.356008 -11.35923 -4.0191135 -7.340116 -281798.55 17056.379 25.358803 25.686506 26.185029 -4.46691 2.4804545 -1.2402272 + 81 24.937669 -11.357041 -11.360262 -4.0200782 -7.340184 -278065.73 17051.745 25.358135 25.685399 26.179733 -4.46691 2.4804545 -1.2402272 + 82 24.937669 -11.358068 -11.361289 -4.0210379 -7.3402515 -274510.78 17047.17 25.357514 25.684334 26.174436 -4.46691 2.4804545 -1.2402272 + 83 24.937669 -11.35909 -11.362311 -4.0219933 -7.340318 -271124.57 17042.651 25.356936 25.683307 26.169139 -4.46691 2.4804545 -1.2402272 + 84 24.937669 -11.360107 -11.363329 -4.0229447 -7.3403841 -267898.97 17038.186 25.356401 25.682318 26.163842 -4.46691 2.4804545 -1.2402272 + 85 24.937669 -11.36112 -11.364342 -4.0238925 -7.3404492 -264825.72 17033.771 25.355905 25.681365 26.158545 -4.46691 2.4804545 -1.2402272 + 86 24.937669 -11.362129 -11.36535 -4.0248371 -7.3405133 -261897.31 17029.405 25.355448 25.680445 26.153248 -4.46691 2.4804545 -1.2402272 + 87 24.937669 -11.363134 -11.366355 -4.0257788 -7.3405765 -259106.64 17025.085 25.355027 25.679558 26.147951 -4.46691 2.4804545 -1.2402272 + 88 24.937669 -11.364135 -11.367357 -4.0267179 -7.3406387 -256446.95 17020.808 25.35464 25.678702 26.142654 -4.46691 2.4804545 -1.2402272 + 89 24.937669 -11.365133 -11.368355 -4.0276546 -7.3407001 -253911.89 17016.574 25.354285 25.677875 26.137357 -4.46691 2.4804545 -1.2402272 + 90 24.937669 -11.366129 -11.36935 -4.0285893 -7.3407607 -251495.4 17012.379 25.353962 25.677076 26.13206 -4.46691 2.4804545 -1.2402272 + 91 24.937669 -11.367121 -11.370342 -4.029522 -7.3408204 -249191.74 17008.223 25.353669 25.676304 26.126764 -4.46691 2.4804545 -1.2402272 + 92 24.937669 -11.368111 -11.371333 -4.0304531 -7.3408794 -246995.48 17004.103 25.353403 25.675558 26.121467 -4.46691 2.4804545 -1.2402272 + 93 24.937669 -11.369099 -11.37232 -4.0313827 -7.3409374 -244901.4 17000.017 25.353165 25.674837 26.11617 -4.46691 2.4804545 -1.2402272 + 94 24.937669 -11.370084 -11.373306 -4.032311 -7.3409945 -242904.51 16995.964 25.352951 25.674139 26.110873 -4.46691 2.4804545 -1.2402272 + 95 24.937669 -11.371068 -11.374289 -4.0332381 -7.3410509 -241000.35 16991.942 25.352762 25.673463 26.105576 -4.46691 2.4804545 -1.2402272 + 96 24.937669 -11.372049 -11.37527 -4.0341641 -7.3411063 -239184.32 16987.95 25.352596 25.672809 26.100279 -4.46691 2.4804545 -1.2402272 + 97 24.937669 -11.373029 -11.37625 -4.0350892 -7.341161 -237452.42 16983.987 25.352452 25.672175 26.094982 -4.46691 2.4804545 -1.2402272 + 98 24.937669 -11.374007 -11.377229 -4.0360135 -7.341215 -235800.7 16980.05 25.352329 25.671561 26.089685 -4.46691 2.4804545 -1.2402272 + 99 24.937669 -11.374985 -11.378206 -4.0369371 -7.3412694 -234226.03 16976.14 25.352225 25.670965 26.084388 -4.46691 2.4804545 -1.2402272 + 100 24.937669 -11.375963 -11.379184 -4.0378601 -7.341324 -232724.75 16972.254 25.352141 25.670388 26.079091 -4.46691 2.4804545 -1.2402272 + 101 24.937669 -11.37694 -11.380161 -4.0387826 -7.3413784 -231293.15 16968.391 25.352074 25.669827 26.073795 -4.46691 2.4804545 -1.2402272 + 102 24.937669 -11.377915 -11.381137 -4.0397046 -7.3414322 -229927.75 16964.551 25.352024 25.669283 26.068498 -4.46691 2.4804545 -1.2402272 + 103 24.937669 -11.37889 -11.382112 -4.0406262 -7.3414855 -228625.48 16960.733 25.35199 25.668755 26.063201 -4.46691 2.4804545 -1.2402272 + 104 24.937669 -11.379864 -11.383086 -4.0415475 -7.3415382 -227383.42 16956.934 25.351972 25.668242 26.057904 -4.46691 2.4804545 -1.2402272 + 105 24.937669 -11.380838 -11.384059 -4.0424685 -7.3415903 -226198.79 16953.155 25.351968 25.667743 26.052607 -4.46691 2.4804545 -1.2402272 + 106 24.937669 -11.38181 -11.385031 -4.0433894 -7.3416419 -225068.97 16949.395 25.351978 25.667258 26.04731 -4.46691 2.4804545 -1.2402272 + 107 24.937669 -11.382783 -11.386004 -4.0443101 -7.3416939 -223992.05 16945.652 25.352001 25.666786 26.042013 -4.46691 2.4804545 -1.2402272 + 108 24.937669 -11.383755 -11.386976 -4.0452307 -7.3417454 -222965.04 16941.926 25.352037 25.666326 26.036716 -4.46691 2.4804545 -1.2402272 + 109 24.937669 -11.384727 -11.387948 -4.0461513 -7.3417972 -221986.16 16938.216 25.352084 25.665879 26.031419 -4.46691 2.4804545 -1.2402272 + 110 24.937669 -11.385699 -11.38892 -4.0470718 -7.3418485 -221052.74 16934.521 25.352143 25.665444 26.026122 -4.46691 2.4804545 -1.2402272 + 111 24.937669 -11.38667 -11.389892 -4.0479923 -7.3418993 -220162.75 16930.841 25.352212 25.665019 26.020826 -4.46691 2.4804545 -1.2402272 + 112 24.937669 -11.387641 -11.390863 -4.048913 -7.3419496 -219314.21 16927.174 25.352291 25.664605 26.015529 -4.46691 2.4804545 -1.2402272 + 113 24.937669 -11.388612 -11.391833 -4.0498336 -7.3419995 -218505.28 16923.521 25.35238 25.664202 26.010232 -4.46691 2.4804545 -1.2402272 + 114 24.937669 -11.389582 -11.392803 -4.0507545 -7.3420489 -217734.19 16919.88 25.352478 25.663808 26.004935 -4.46691 2.4804545 -1.2402272 + 115 24.937669 -11.390553 -11.393774 -4.0516754 -7.3420988 -216999.89 16916.252 25.352585 25.663424 25.999638 -4.46691 2.4804545 -1.2402272 + 116 24.937669 -11.391524 -11.394745 -4.0525965 -7.3421486 -216300.32 16912.635 25.3527 25.663049 25.994341 -4.46691 2.4804545 -1.2402272 + 117 24.937669 -11.39201 -11.395231 -4.0530571 -7.3421737 -215967.06 16910.832 25.352761 25.662866 25.991693 -4.46691 2.4804545 -1.2402272 + 118 24.937669 -11.392232 -11.395453 -4.0532686 -7.3421844 -215803.49 16909.932 25.352792 25.662775 25.990368 -4.46691 2.4804545 -1.2402272 + 119 24.937669 -11.392243 -11.395465 -4.0532786 -7.342186 -215784.41 16909.819 25.352796 25.662764 25.990203 -4.46691 2.4804545 -1.2402272 + 120 24.937669 -11.392247 -11.395468 -4.0532822 -7.3421862 -215782.06 16909.805 25.352797 25.662763 25.990182 -4.46691 2.4804545 -1.2402272 + 121 24.937669 -11.392249 -11.39547 -4.053284 -7.3421863 -215780.89 16909.798 25.352797 25.662762 25.990172 -4.46691 2.4804545 -1.2402272 + 122 24.937669 -11.392249 -11.395471 -4.0532845 -7.3421863 -215780.6 16909.796 25.352797 25.662762 25.990169 -4.46691 2.4804545 -1.2402272 + 123 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.45 16909.796 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272 + 124 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.41 16909.795 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272 + 125 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.41 16909.795 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272 +Loop time of 6.48088 on 4 procs for 119 steps with 1500 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -11.1226132511 -11.3954710611 -11.3954710611 + Force two-norm initial, final = 27009.2 6698.47 + Force max component initial, final = 19644.3 6673.92 + Final line search alpha, max atom move = 2.28633e-13 1.52588e-09 + Iterations, force evaluations = 119 198 + +Pair time (%) = 6.18186 (95.3861) +Neigh time (%) = 0.13631 (2.10326) +Comm time (%) = 0.121525 (1.87513) +Outpt time (%) = 0.00443709 (0.0684643) +Other time (%) = 0.0367464 (0.566998) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 268488 ave 268492 max 268483 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 1073950 +Ave neighs/atom = 715.967 +Neighbor list builds = 2 +Dangerous builds = 0 +min_modify dmax 0.005 line quadratic + +velocity all create 300.1 2398378 +run 10 +Memory usage per processor = 416.923 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 125 300.1 -11.356706 -11.395471 -4.0532847 -7.3421863 -212412.69 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 126 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 127 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 128 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 129 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 130 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 131 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 132 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 133 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 134 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 + 135 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355 +Loop time of 0.445023 on 4 procs for 10 steps with 1500 atoms + +Pair time (%) = 0.314639 (70.7017) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00810659 (1.82161) +Outpt time (%) = 0.000411868 (0.0925499) +Other time (%) = 0.121866 (27.3841) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 271875 ave 271875 max 271875 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1087500 +Ave neighs/atom = 725 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.9Jan12.linux.1 b/examples/comb/log.comb.Si.9Jan12.linux.1 new file mode 100644 index 0000000000..7f730f3eb3 --- /dev/null +++ b/examples/comb/log.comb.Si.9Jan12.linux.1 @@ -0,0 +1,69 @@ +LAMMPS (10 Jan 2012) +# Pure Si crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Si + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 +run 10 +Memory usage per processor = 384.657 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -5.2974091 -5.2987121 -5.2987121 0 -71570.238 10246.592 21.72 21.72 21.72 0 + 1 10.098269 -5.2974091 -5.2987119 -5.2987119 0 -71570.213 10246.592 21.72 21.72 21.72 0 + 2 10.093077 -5.2974091 -5.2987112 -5.2987112 0 -71570.137 10246.592 21.72 21.72 21.72 0 + 3 10.08443 -5.2974091 -5.2987101 -5.2987101 0 -71570.011 10246.592 21.72 21.72 21.72 0 + 4 10.072338 -5.2974091 -5.2987085 -5.2987085 0 -71569.835 10246.592 21.72 21.72 21.72 0 + 5 10.056815 -5.2974091 -5.2987065 -5.2987065 0 -71569.609 10246.592 21.72 21.72 21.72 0 + 6 10.037878 -5.2974091 -5.2987041 -5.2987041 0 -71569.334 10246.592 21.72 21.72 21.72 0 + 7 10.015548 -5.2974091 -5.2987012 -5.2987012 0 -71569.01 10246.592 21.72 21.72 21.72 0 + 8 9.9898514 -5.2974091 -5.2986979 -5.2986979 0 -71568.636 10246.592 21.72 21.72 21.72 0 + 9 9.9608163 -5.2974091 -5.2986941 -5.2986941 0 -71568.215 10246.592 21.72 21.72 21.72 0 + 10 9.9284757 -5.2974091 -5.29869 -5.29869 0 -71567.746 10246.592 21.72 21.72 21.72 0 +Loop time of 0.131721 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.131023 (99.47) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000367165 (0.278744) +Outpt time (%) = 0.000140667 (0.106792) +Other time (%) = 0.000190258 (0.14444) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.9Jan12.linux.4 b/examples/comb/log.comb.Si.9Jan12.linux.4 new file mode 100644 index 0000000000..d5069f0596 --- /dev/null +++ b/examples/comb/log.comb.Si.9Jan12.linux.4 @@ -0,0 +1,69 @@ +LAMMPS (10 Jan 2012) +# Pure Si crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Si + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 +run 10 +Memory usage per processor = 383.808 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -5.2974091 -5.2987121 -5.2987121 0 -71570.238 10246.592 21.72 21.72 21.72 0 + 1 10.098254 -5.2974091 -5.2987119 -5.2987119 0 -71570.212 10246.592 21.72 21.72 21.72 0 + 2 10.093019 -5.2974091 -5.2987112 -5.2987112 0 -71570.136 10246.592 21.72 21.72 21.72 0 + 3 10.0843 -5.2974091 -5.2987101 -5.2987101 0 -71570.008 10246.592 21.72 21.72 21.72 0 + 4 10.072108 -5.2974091 -5.2987085 -5.2987085 0 -71569.83 10246.592 21.72 21.72 21.72 0 + 5 10.056457 -5.2974091 -5.2987065 -5.2987065 0 -71569.601 10246.592 21.72 21.72 21.72 0 + 6 10.037364 -5.2974091 -5.298704 -5.298704 0 -71569.322 10246.592 21.72 21.72 21.72 0 + 7 10.014852 -5.2974091 -5.2987011 -5.2987011 0 -71568.993 10246.592 21.72 21.72 21.72 0 + 8 9.9889464 -5.2974091 -5.2986978 -5.2986978 0 -71568.614 10246.592 21.72 21.72 21.72 0 + 9 9.9596766 -5.2974091 -5.298694 -5.298694 0 -71568.187 10246.592 21.72 21.72 21.72 0 + 10 9.927076 -5.2974091 -5.2986898 -5.2986898 0 -71567.712 10246.592 21.72 21.72 21.72 0 +Loop time of 0.0353957 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0332664 (93.9841) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00170434 (4.81509) +Outpt time (%) = 0.000266969 (0.754241) +Other time (%) = 0.000158072 (0.446583) + +Nlocal: 128 ave 128 max 128 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3073 ave 3073 max 3073 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 53248 max 53248 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.elastic.9Jan12.linux.1 b/examples/comb/log.comb.Si.elastic.9Jan12.linux.1 new file mode 100644 index 0000000000..ee29d593a7 --- /dev/null +++ b/examples/comb/log.comb.Si.elastic.9Jan12.linux.1 @@ -0,0 +1,296 @@ +LAMMPS (10 Jan 2012) +# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 +change_box triclinic + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +fix 1 all box/relax aniso 0.0 vmax 0.001 +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz +thermo_modify norm yes +thermo 1 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 385.344 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 0 1 -5.298087 -5.298216 -5.298216 0 + 1 1 -5.3007406 -5.3008696 -5.3008696 0 + 2 1 -5.3032941 -5.3034231 -5.3034231 0 + 3 1 -5.3057463 -5.3058753 -5.3058753 0 + 4 1 -5.3080963 -5.3082253 -5.3082253 0 + 5 1 -5.310343 -5.310472 -5.310472 0 + 6 1 -5.3124852 -5.3126142 -5.3126142 0 + 7 1 -5.3145219 -5.3146509 -5.3146509 0 + 8 1 -5.316452 -5.3165811 -5.3165811 0 + 9 1 -5.3182744 -5.3184034 -5.3184034 0 + 10 1 -5.319988 -5.320117 -5.320117 0 + 11 1 -5.3215916 -5.3217206 -5.3217206 0 + 12 1 -5.3230841 -5.3232131 -5.3232131 0 + 13 1 -5.3244643 -5.3245933 -5.3245933 0 + 14 1 -5.3257312 -5.3258602 -5.3258602 0 + 15 1 -5.3268835 -5.3270126 -5.3270126 0 + 16 1 -5.3279202 -5.3280492 -5.3280492 0 + 17 1 -5.3288399 -5.3289689 -5.3289689 0 + 18 1 -5.3296416 -5.3297706 -5.3297706 0 + 19 1 -5.330324 -5.330453 -5.330453 0 + 20 1 -5.3308859 -5.3310149 -5.3310149 0 + 21 1 -5.3313261 -5.3314551 -5.3314551 0 + 22 1 -5.3316434 -5.3317725 -5.3317725 0 + 23 1 -5.3318366 -5.3319656 -5.3319656 0 + 24 1 -5.3319044 -5.3320335 -5.3320335 0 + 25 1 -5.3319045 -5.3320335 -5.3320335 0 + 26 1 -5.3319045 -5.3320335 -5.3320335 0 +Loop time of 0.641141 on 1 procs for 26 steps with 512 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -5.29821600825 -5.33203354013 -5.33203354013 + Force two-norm initial, final = 799.113 0.221963 + Force max component initial, final = 461.368 0.12815 + Final line search alpha, max atom move = 0.000121927 1.5625e-05 + Iterations, force evaluations = 26 37 + +Pair time (%) = 0.512635 (79.9566) +Neigh time (%) = 0.121496 (18.95) +Comm time (%) = 0.00175428 (0.273619) +Outpt time (%) = 0.00022912 (0.0357363) +Other time (%) = 0.00502706 (0.78408) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 225280 ave 225280 max 225280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 3 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +run 1 +WARNING: No fixes defined, atoms won't move (verlet.cpp:52) +Memory usage per processor = 384.352 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 26 1 -5.3319045 -5.3320335 -5.3320335 0 + 27 1 -5.3319045 -5.3320335 -5.3320335 0 +Loop time of 0.0137792 on 1 procs for 1 steps with 512 atoms + +Pair time (%) = 0.0137219 (99.5847) +Neigh time (%) = 0 (0) +Comm time (%) = 3.69549e-05 (0.268194) +Outpt time (%) = 9.77516e-06 (0.0709416) +Other time (%) = 1.04904e-05 (0.0761325) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 225280 ave 225280 max 225280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471) +run 10 +Memory usage per processor = 384.81 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 27 21.201945 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -8.8447721e-06 -8.4498844e-06 -3.4721654e-06 + 28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -9.2168914e-06 -8.6256272e-06 -2.98407e-06 + 29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -8.4833253e-06 -7.9020222e-06 -2.5493378e-06 + 30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -8.8006585e-06 -8.0215558e-06 -3.3761116e-06 + 31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -8.5096512e-06 -7.6252451e-06 -5.0268132e-06 + 32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -8.1652807e-06 -8.8525987e-06 -6.7073981e-06 + 33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -8.0727845e-06 -7.9112719e-06 -5.5575991e-06 + 34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -8.7195464e-06 -8.420001e-06 -3.5539889e-06 + 35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -9.1912771e-06 -8.7423147e-06 -6.3680082e-06 + 36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -8.7416032e-06 -8.6889515e-06 -6.1602475e-06 + 37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -8.263469e-06 -8.460557e-06 -2.753541e-06 +Loop time of 0.165838 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.163672 (98.694) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000379562 (0.228875) +Outpt time (%) = 0.00165892 (1.00032) +Other time (%) = 0.000127316 (0.076771) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 225280 ave 225280 max 225280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 385.268 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 37 21.204065 21.201945 21.201945 0 0 0 1300151.2 1299891.2 1299891.2 -8.5068051e-06 -8.341735e-06 -1.0682601e-05 + 38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -8.6917976e-06 -8.5608798e-06 -9.949746e-06 + 39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -3.943896e-06 -5.7881281e-06 -1.2222307e-05 + 40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 5.9268724e-07 -7.7433557e-06 -1.0823479e-05 + 41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -4.0790828e-06 -7.9582315e-06 -8.9045388e-06 + 42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -7.4637325e-06 -7.3819089e-06 -1.0844825e-05 + 43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -1.3091771e-07 -7.8351404e-06 -1.0877554e-05 + 44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 5.9909083e-06 -6.7621843e-06 -1.1562738e-05 + 45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 5.3697607e-06 -7.5476906e-06 -1.0171025e-05 + 46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 7.4559059e-06 -8.3858486e-06 -1.0113393e-05 + 47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 8.1389548e-06 -7.1328807e-06 -1.1707174e-05 +Loop time of 0.1659 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.163715 (98.6829) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000379801 (0.228934) +Outpt time (%) = 0.00167823 (1.01159) +Other time (%) = 0.000127077 (0.0765986) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 225280 ave 225280 max 225280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 385.725 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 47 21.204065 21.201945 21.204065 0 0 0 2399412.4 2398932.6 2399412.4 1.2782265e-05 -8.2784107e-06 -1.164883e-05 + 48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 1.2881164e-05 -7.8749849e-06 -1.141759e-05 + 49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 1.3132327e-05 -8.5857827e-06 219.84282 + 50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 1.3429026e-05 -6.4875418e-06 439.68565 + 51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 1.3087502e-05 -5.472218e-06 659.52848 + 52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 1.331305e-05 -1.5510903e-07 879.37131 + 53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 1.3029158e-05 1.0452072e-06 1099.2141 + 54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 1.245497e-05 3.791633e-06 1319.057 + 55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 1.2748824e-05 8.154608e-06 1538.8998 + 56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 1.3488082e-05 1.0240753e-05 1758.7426 + 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2915317e-05 1.3717899e-05 1978.5855 +Loop time of 0.165923 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.163732 (98.6796) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000390053 (0.235081) +Outpt time (%) = 0.00167251 (1.008) +Other time (%) = 0.000128269 (0.0773065) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 225280 ave 225280 max 225280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 386.183 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2363897e-05 1.9987719e-05 2198.4283 + 58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2859108e-05 1.9237788e-05 2198.4283 + 59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.84283 -0.00012237462 2198.4283 + 60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68565 -0.00026263658 2198.4283 + 61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52847 -0.00040342648 2198.4283 + 62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37129 -0.00054391257 2198.4283 + 63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00068552355 2198.4283 + 64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00082718719 2198.4283 + 65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8998 -0.00096788602 2198.4283 + 66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7426 -0.0011099011 2198.4283 + 67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012526114 2198.4283 +Loop time of 0.166279 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.164098 (98.6882) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000380278 (0.228698) +Outpt time (%) = 0.00167036 (1.00455) +Other time (%) = 0.000130653 (0.0785748) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 225280 ave 225280 max 225280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.elastic.9Jan12.linux.4 b/examples/comb/log.comb.Si.elastic.9Jan12.linux.4 new file mode 100644 index 0000000000..9634d28018 --- /dev/null +++ b/examples/comb/log.comb.Si.elastic.9Jan12.linux.4 @@ -0,0 +1,296 @@ +LAMMPS (10 Jan 2012) +# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 +change_box triclinic + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +fix 1 all box/relax aniso 0.0 vmax 0.001 +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz +thermo_modify norm yes +thermo 1 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 384.499 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 0 1 -5.298087 -5.298216 -5.298216 0 + 1 1 -5.3007406 -5.3008696 -5.3008696 0 + 2 1 -5.3032941 -5.3034231 -5.3034231 0 + 3 1 -5.3057463 -5.3058753 -5.3058753 0 + 4 1 -5.3080963 -5.3082253 -5.3082253 0 + 5 1 -5.310343 -5.310472 -5.310472 0 + 6 1 -5.3124852 -5.3126142 -5.3126142 0 + 7 1 -5.3145219 -5.3146509 -5.3146509 0 + 8 1 -5.316452 -5.3165811 -5.3165811 0 + 9 1 -5.3182744 -5.3184034 -5.3184034 0 + 10 1 -5.319988 -5.320117 -5.320117 0 + 11 1 -5.3215916 -5.3217206 -5.3217206 0 + 12 1 -5.3230841 -5.3232131 -5.3232131 0 + 13 1 -5.3244643 -5.3245933 -5.3245933 0 + 14 1 -5.3257312 -5.3258602 -5.3258602 0 + 15 1 -5.3268835 -5.3270126 -5.3270126 0 + 16 1 -5.3279202 -5.3280492 -5.3280492 0 + 17 1 -5.3288399 -5.3289689 -5.3289689 0 + 18 1 -5.3296416 -5.3297706 -5.3297706 0 + 19 1 -5.330324 -5.330453 -5.330453 0 + 20 1 -5.3308859 -5.3310149 -5.3310149 0 + 21 1 -5.3313261 -5.3314551 -5.3314551 0 + 22 1 -5.3316434 -5.3317725 -5.3317725 0 + 23 1 -5.3318366 -5.3319656 -5.3319656 0 + 24 1 -5.3319044 -5.3320335 -5.3320335 0 + 25 1 -5.3319045 -5.3320335 -5.3320335 0 + 26 1 -5.3319045 -5.3320335 -5.3320335 0 +Loop time of 0.250753 on 4 procs for 26 steps with 512 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -5.29821600825 -5.33203354012 -5.33203354012 + Force two-norm initial, final = 799.113 0.221963 + Force max component initial, final = 461.368 0.12815 + Final line search alpha, max atom move = 0.000121927 1.5625e-05 + Iterations, force evaluations = 26 37 + +Pair time (%) = 0.132469 (52.8283) +Neigh time (%) = 0.0654684 (26.1087) +Comm time (%) = 0.0481624 (19.2071) +Outpt time (%) = 0.000469863 (0.187381) +Other time (%) = 0.00418389 (1.66853) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56320 ave 72160 max 44000 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 3 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +run 1 +WARNING: No fixes defined, atoms won't move (verlet.cpp:52) +Memory usage per processor = 383.507 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 26 1 -5.3319045 -5.3320335 -5.3320335 0 + 27 1 -5.3319045 -5.3320335 -5.3320335 0 +Loop time of 0.00479984 on 4 procs for 1 steps with 512 atoms + +Pair time (%) = 0.00358206 (74.6287) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118113 (24.6076) +Outpt time (%) = 2.31266e-05 (0.48182) +Other time (%) = 1.35303e-05 (0.28189) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56320 ave 72160 max 44000 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471) +run 10 +Memory usage per processor = 383.965 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 27 21.201945 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.7070687e-06 -3.8058632e-06 -1.3983292e-05 + 28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.6074574e-06 -3.7702878e-06 -1.3585558e-05 + 29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -6.6668421e-06 -3.6792146e-06 -7.5669014e-06 + 30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -7.1762828e-06 -3.9709334e-06 -8.7117198e-06 + 31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -7.4146384e-06 -3.7098095e-06 -8.0407666e-06 + 32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -6.9144473e-06 -3.671388e-06 -9.8821526e-06 + 33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -6.8219511e-06 -3.598814e-06 -9.722063e-06 + 34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -5.8386453e-06 -4.1658869e-06 -1.1708597e-05 + 35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -6.7991828e-06 -4.0449303e-06 -1.4273588e-05 + 36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -6.9471768e-06 -4.0342577e-06 -6.4647735e-06 + 37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -6.5373474e-06 -3.5354897e-06 -7.4680016e-06 +Loop time of 0.0582895 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0428118 (73.4468) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0132927 (22.8047) +Outpt time (%) = 0.00210714 (3.61496) +Other time (%) = 7.78437e-05 (0.133547) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56320 ave 72160 max 44000 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 384.423 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 37 21.204065 21.201945 21.201945 0 0 0 1300151.2 1299891.2 1299891.2 -7.732683e-06 -3.9915672e-06 -1.0324e-05 + 38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -7.6593976e-06 -3.7304432e-06 -1.0456341e-05 + 39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -8.7024702e-06 -2.759233e-06 -1.2029488e-05 + 40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 -1.2521141e-05 -3.7197706e-06 -1.131869e-05 + 41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -1.5294604e-05 -4.3451873e-06 -1.0193082e-05 + 42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -2.1207246e-05 -2.4511495e-06 -1.127173e-05 + 43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -2.2560537e-05 -4.0741022e-06 -1.0863324e-05 + 44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 -2.5883997e-05 -3.9545687e-06 -9.4637851e-06 + 45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 -3.1642953e-05 -3.5852953e-06 -1.0898899e-05 + 46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 -2.3043652e-05 -4.3067658e-06 -9.9049209e-06 + 47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 -2.4092416e-05 -3.0054153e-06 -1.0928783e-05 +Loop time of 0.0580854 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0426171 (73.3696) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0133364 (22.96) +Outpt time (%) = 0.00205803 (3.54311) +Other time (%) = 7.39098e-05 (0.127243) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56320 ave 72160 max 44000 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 384.88 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 47 21.204065 21.201945 21.204065 0 0 0 2399412.4 2398932.6 2399412.4 -2.394798e-05 -4.7607087e-06 -9.6708344e-06 + 48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 -2.4658066e-05 -3.597391e-06 -1.0876843e-05 + 49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 -2.4053995e-05 -6.6063638e-06 219.84282 + 50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 -2.4549205e-05 -9.9312468e-06 439.68565 + 51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 -2.4068225e-05 -1.3762013e-05 659.52848 + 52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 -2.4051149e-05 -1.3256841e-05 879.37131 + 53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 -2.387754e-05 -1.4584518e-05 1099.2141 + 54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 -2.4606126e-05 -1.4511944e-05 1319.057 + 55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 -2.4684392e-05 -1.3372817e-05 1538.8998 + 56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 -2.4492996e-05 -1.3092483e-05 1758.7426 + 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4132261e-05 -1.5846735e-05 1978.5855 +Loop time of 0.0582204 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0425564 (73.0954) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0134656 (23.1287) +Outpt time (%) = 0.00212365 (3.64761) +Other time (%) = 7.46846e-05 (0.128279) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56320 ave 72160 max 44000 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 385.338 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.3903155e-05 -1.5495249e-05 2198.4283 + 58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4564147e-05 -1.6061611e-05 2198.4283 + 59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.8428 -0.00015851218 2198.4283 + 60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68561 -0.0003005522 2198.4283 + 61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52844 -0.00044221512 2198.4283 + 62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37126 -0.0005848827 2198.4283 + 63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00072538515 2198.4283 + 64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00086665461 2198.4283 + 65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8997 -0.0010079945 2198.4283 + 66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7425 -0.0011483945 2198.4283 + 67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012892271 2198.4283 +Loop time of 0.0581976 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0426993 (73.3695) +Neigh time (%) = 0 (0) +Comm time (%) = 0.013256 (22.7775) +Outpt time (%) = 0.00216591 (3.72165) +Other time (%) = 7.64728e-05 (0.131402) + +Nlocal: 128 ave 164 max 104 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 3073 ave 3097 max 3037 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56320 ave 72160 max 45760 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 225280 +Ave neighs/atom = 440 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/crack/log.crack.9Jan12.linux.1 b/examples/crack/log.crack.9Jan12.linux.1 new file mode 100644 index 0000000000..9a60c6062e --- /dev/null +++ b/examples/crack/log.crack.9Jan12.linux.1 @@ -0,0 +1,130 @@ +LAMMPS (10 Jan 2012) +# 2d LJ crack simulation + +dimension 2 +boundary s s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.93 +Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 +region box block 0 100 0 40 -0.25 0.25 +create_box 5 box +Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 8141 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 +mass 5 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +302 atoms in group lower +region 2 block INF INF 38.75 INF INF INF +group upper region 2 +302 atoms in group upper +group boundary union lower upper +604 atoms in group boundary +group mobile subtract all boundary +7537 atoms in group mobile + +region leftupper block INF 20 20 INF INF INF +region leftlower block INF 20 INF 20 INF INF +group leftupper region leftupper +841 atoms in group leftupper +group leftlower region leftlower +841 atoms in group leftlower + +set group leftupper type 2 + 841 settings made for type +set group leftlower type 3 + 841 settings made for type +set group lower type 4 + 302 settings made for type +set group upper type 5 + 302 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.01 887723 temp new +velocity upper set 0.0 0.3 0.0 +velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce NULL 0.0 0.0 + +# run + +timestep 0.003 +thermo 200 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +neigh_modify exclude type 2 3 +dump 1 all atom 500 dump.crack +run 5000 +Memory usage per processor = 2.06456 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883 + 200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4 + 400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283 + 600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314 + 800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927 + 1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671 + 1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386 + 1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034 + 1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152 + 1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485 + 2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106 + 2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309 + 2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102 + 2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361 + 2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45 + 3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432 + 3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844 + 3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855 + 3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539 + 3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005 + 4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281 + 4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666 + 4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174 + 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367 + 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495 + 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928 +Loop time of 6.90229 on 1 procs for 5000 steps with 8141 atoms + +Pair time (%) = 5.71184 (82.7529) +Neigh time (%) = 0.270525 (3.91935) +Comm time (%) = 0.00593114 (0.0859301) +Outpt time (%) = 0.063314 (0.91729) +Other time (%) = 0.850676 (12.3246) + +Nlocal: 8141 ave 8141 max 8141 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 71389 ave 71389 max 71389 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 71389 +Ave neighs/atom = 8.76907 +Neighbor list builds = 100 +Dangerous builds = 0 diff --git a/examples/crack/log.crack.9Jan12.linux.4 b/examples/crack/log.crack.9Jan12.linux.4 new file mode 100644 index 0000000000..6610eccd2d --- /dev/null +++ b/examples/crack/log.crack.9Jan12.linux.4 @@ -0,0 +1,130 @@ +LAMMPS (10 Jan 2012) +# 2d LJ crack simulation + +dimension 2 +boundary s s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.93 +Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 +region box block 0 100 0 40 -0.25 0.25 +create_box 5 box +Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 8141 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 +mass 5 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +302 atoms in group lower +region 2 block INF INF 38.75 INF INF INF +group upper region 2 +302 atoms in group upper +group boundary union lower upper +604 atoms in group boundary +group mobile subtract all boundary +7537 atoms in group mobile + +region leftupper block INF 20 20 INF INF INF +region leftlower block INF 20 INF 20 INF INF +group leftupper region leftupper +841 atoms in group leftupper +group leftlower region leftlower +841 atoms in group leftlower + +set group leftupper type 2 + 841 settings made for type +set group leftlower type 3 + 841 settings made for type +set group lower type 4 + 302 settings made for type +set group upper type 5 + 302 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.01 887723 temp new +velocity upper set 0.0 0.3 0.0 +velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce NULL 0.0 0.0 + +# run + +timestep 0.003 +thermo 200 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +neigh_modify exclude type 2 3 +dump 1 all atom 500 dump.crack +run 5000 +Memory usage per processor = 2.06601 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883 + 200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231 + 400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411 + 600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874 + 800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178 + 1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161 + 1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022 + 1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382 + 1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003 + 1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905 + 2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706 + 2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745 + 2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036 + 2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031 + 2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214 + 3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757 + 3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163 + 3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975 + 3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367 + 3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789 + 4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379 + 4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647 + 4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524 + 4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338 + 4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847 + 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573 +Loop time of 1.91453 on 4 procs for 5000 steps with 8141 atoms + +Pair time (%) = 1.43427 (74.9148) +Neigh time (%) = 0.0727076 (3.79767) +Comm time (%) = 0.107613 (5.62085) +Outpt time (%) = 0.051915 (2.71163) +Other time (%) = 0.248028 (12.955) + +Nlocal: 2035.25 ave 2064 max 2015 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 198 ave 248 max 150 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 17850 ave 18250 max 17601 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 71400 +Ave neighs/atom = 8.77042 +Neighbor list builds = 106 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.9Jan12.linux.1 b/examples/dipole/log.dipole.9Jan12.linux.1 new file mode 100644 index 0000000000..15fab4dafd --- /dev/null +++ b/examples/dipole/log.dipole.9Jan12.linux.1 @@ -0,0 +1,86 @@ +LAMMPS (10 Jan 2012) +# Point dipoles in a 2d box + +units lj +atom_style hybrid sphere dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 200 atoms + +# need both mass settings due to hybrid atom style + +mass 1 1.0 +set group all mass 1.0 + 200 settings made for mass +set group all dipole/random 98934 0.75 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/sphere update dipole +fix 2 all enforce2d + +timestep 0.005 + +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press +thermo 500 + +dump 1 all custom 200 dump.dipole id type x y z mux muy muz + +run 10000 +Memory usage per processor = 3.28198 Mbytes +Step Temp E_pair erot TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 + 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 + 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141 + 2000 0.39019973 -2.7914873 0.22407026 -2.4032386 -0.40914143 + 2500 0.40242274 -2.8142159 0.24281467 -2.4138053 -0.3391299 + 3000 0.42771065 -2.8535488 0.25848739 -2.4279767 -0.2500108 + 3500 0.44706195 -2.7890555 0.18446345 -2.3442289 -0.1005632 + 4000 0.4041733 -2.7741037 0.22161024 -2.3719512 -0.13373446 + 4500 0.47549052 -2.8368758 0.21740299 -2.3637627 -0.14246916 + 5000 0.42071015 -2.7518085 0.20821432 -2.3332019 -0.047522754 + 5500 0.43520504 -2.8042986 0.24366805 -2.3712696 -0.22180582 + 6000 0.42802195 -2.7822398 0.24060881 -2.3563579 -0.35350862 + 6500 0.4479767 -2.8175363 0.25806495 -2.3717994 0.07885849 + 7000 0.39538519 -2.7246562 0.23766993 -2.331248 -0.098542228 + 7500 0.40716663 -2.7115371 0.21917238 -2.3064063 -0.14844207 + 8000 0.42814546 -2.7318282 0.23188976 -2.3058235 -0.37209482 + 8500 0.46175735 -2.7607768 0.23020837 -2.3013282 -0.33381513 + 9000 0.48360992 -2.758533 0.21927619 -2.2773411 -0.016767257 + 9500 0.47646809 -2.7812073 0.24046809 -2.3071216 -0.12582235 + 10000 0.48207466 -2.7437285 0.20973254 -2.2640642 0.51612253 +Loop time of 1.0464 on 1 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.83996 (80.2713) +Neigh time (%) = 0.0338588 (3.23573) +Comm time (%) = 0.0464656 (4.44051) +Outpt time (%) = 0.0178115 (1.70217) +Other time (%) = 0.108306 (10.3503) + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 158 ave 158 max 158 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1673 ave 1673 max 1673 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1673 +Ave neighs/atom = 8.365 +Neighbor list builds = 679 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.9Jan12.linux.4 b/examples/dipole/log.dipole.9Jan12.linux.4 new file mode 100644 index 0000000000..bdc8f48f53 --- /dev/null +++ b/examples/dipole/log.dipole.9Jan12.linux.4 @@ -0,0 +1,86 @@ +LAMMPS (10 Jan 2012) +# Point dipoles in a 2d box + +units lj +atom_style hybrid sphere dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 200 atoms + +# need both mass settings due to hybrid atom style + +mass 1 1.0 +set group all mass 1.0 + 200 settings made for mass +set group all dipole/random 98934 0.75 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/sphere update dipole +fix 2 all enforce2d + +timestep 0.005 + +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press +thermo 500 + +dump 1 all custom 200 dump.dipole id type x y z mux muy muz + +run 10000 +Memory usage per processor = 3.28129 Mbytes +Step Temp E_pair erot TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 + 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 + 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141 + 2000 0.39019968 -2.7914873 0.22407029 -2.4032386 -0.4091395 + 2500 0.40237391 -2.8138968 0.24276582 -2.4135348 -0.33901619 + 3000 0.42595202 -2.8621684 0.26812111 -2.4383462 -0.19493812 + 3500 0.41153448 -2.8070419 0.23860803 -2.397565 -0.032395966 + 4000 0.40867238 -2.7790568 0.22331133 -2.3724278 0.014462986 + 4500 0.39803378 -2.7718651 0.23536245 -2.3758215 -0.25429533 + 5000 0.42736901 -2.8476039 0.2824171 -2.4223718 0.12187395 + 5500 0.41115816 -2.7810177 0.24508517 -2.3719153 -0.1925336 + 6000 0.43184788 -2.8015292 0.24726776 -2.3718406 -0.014489672 + 6500 0.45955478 -2.8340069 0.26105652 -2.3767499 -0.16015969 + 7000 0.43826613 -2.7488226 0.20031236 -2.3127478 0.071480756 + 7500 0.45738321 -2.7892162 0.23337255 -2.3341199 -0.17245012 + 8000 0.46107991 -2.7322063 0.18569571 -2.2734318 -0.21563894 + 8500 0.40367385 -2.7623279 0.27023252 -2.3606724 -0.038576129 + 9000 0.43104207 -2.7672424 0.25452132 -2.3383555 0.044351007 + 9500 0.38924411 -2.7231541 0.24926613 -2.3358562 -0.21910634 + 10000 0.44421944 -2.7677489 0.23376321 -2.3257506 0.034770807 +Loop time of 0.446674 on 4 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.213113 (47.7111) +Neigh time (%) = 0.00897831 (2.01004) +Comm time (%) = 0.149779 (33.532) +Outpt time (%) = 0.0130295 (2.91701) +Other time (%) = 0.0617741 (13.8298) + +Nlocal: 50 ave 55 max 41 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 87.75 ave 92 max 78 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 415 ave 481 max 301 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 1660 +Ave neighs/atom = 8.3 +Neighbor list builds = 671 +Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.9Jan12.linux.1 b/examples/dreiding/log.dreiding.9Jan12.linux.1 new file mode 100644 index 0000000000..ddc646e3db --- /dev/null +++ b/examples/dreiding/log.dreiding.9Jan12.linux.1 @@ -0,0 +1,97 @@ +LAMMPS (10 Jan 2012) +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + 4 = max bonds/atom + 6 = max angles/atom + 3 = max dihedrals/atom + 0 = max impropers/atom + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 1 by 1 by 1 MPI processor grid + 384 atoms + 320 bonds + 448 angles + 192 dihedrals + 0 impropers + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 +WARNING: No fixes defined, atoms won't move (verlet.cpp:52) +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:216) + G vector = 0.142075 + grid = 3 3 3 + stencil order = 5 + RMS precision = 0.000329493 + using double precision FFTs + brick FFT buffer size/proc = 512 27 576 +Memory usage per processor = 7.9487 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 113.723443 KinEng = 0.000000 Temp = 0.000000 +PotEng = 113.723443 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 597.224193 E_long = -361.169476 E_hbond = -69.322152 +C_hbond = 235.000000 Press = -847.552598 Volume = 7447.236335 +Loop time of 2.14577e-06 on 1 procs for 0 steps with 384 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 0 (0) +Kspce time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 2.14577e-06 (100) + +FFT time (% of Kspce) = 0 (0) +FFT Gflps 3d (1d only) = 0 0 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4637 ave 4637 max 4637 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 101854 ave 101854 max 101854 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 203708 ave 203708 max 203708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 203708 +Ave neighs/atom = 530.49 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.9Jan12.linux.4 b/examples/dreiding/log.dreiding.9Jan12.linux.4 new file mode 100644 index 0000000000..220a7b95b2 --- /dev/null +++ b/examples/dreiding/log.dreiding.9Jan12.linux.4 @@ -0,0 +1,121 @@ +LAMMPS (10 Jan 2012) +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + 4 = max bonds/atom + 6 = max angles/atom + 3 = max dihedrals/atom + 0 = max impropers/atom + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 2 by 1 by 2 MPI processor grid + 384 atoms + 320 bonds + 448 angles + 192 dihedrals + 0 impropers + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 +WARNING: No fixes defined, atoms won't move (verlet.cpp:52) +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:216) + G vector = 0.142075 + grid = 3 3 3 + stencil order = 5 + RMS precision = 0.000329493 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228) + G vector = 0.143211 + grid = 3 3 3 + stencil order = 4 + RMS precision = 0.000315601 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228) + G vector = 0.140124 + grid = 3 3 3 + stencil order = 3 + RMS precision = 0.000354326 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228) + G vector = 0.127333 + grid = 3 3 3 + stencil order = 2 + RMS precision = 0.00055716 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228) + G vector = 0.113516 + grid = 9 9 9 + stencil order = 1 + RMS precision = 0.000864991 + using double precision FFTs + brick FFT buffer size/proc = 360 243 360 +Memory usage per processor = 6.52575 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 118.484313 KinEng = 0.000000 Temp = 0.000000 +PotEng = 118.484313 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 529.430008 E_long = -288.614421 E_hbond = -69.322152 +C_hbond = 235.000000 Press = -803.848888 Volume = 7447.236335 +Loop time of 1.09673e-05 on 4 procs for 0 steps with 384 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 0 (0) +Kspce time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 1.09673e-05 (100) + +FFT time (% of Kspce) = 0 (0) +FFT Gflps 3d (1d only) = 0 0 + +Nlocal: 96 ave 104 max 87 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 3063.25 ave 3108 max 3024 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 25463.5 ave 28799 max 22471 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +FullNghs: 50927 ave 55516 max 46073 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 203708 +Ave neighs/atom = 530.49 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/eim/log.eim.9Jan12.linux.1 b/examples/eim/log.eim.9Jan12.linux.1 new file mode 100644 index 0000000000..4428a14c74 --- /dev/null +++ b/examples/eim/log.eim.9Jan12.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (10 Jan 2012) +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 1 by 1 MPI processor grid + 2000 atoms + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +run 100 +Memory usage per processor = 2.19122 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5774.4337 865.73356 874.29837 679.99459 888.89401 + 100 -5752.6028 652.10345 601.94922 670.57848 780.52664 +Loop time of 1.19197 on 1 procs for 100 steps with 2000 atoms + +Pair time (%) = 1.05228 (88.2801) +Neigh time (%) = 0.119006 (9.98397) +Comm time (%) = 0.00567245 (0.475887) +Outpt time (%) = 6.00815e-05 (0.0050405) +Other time (%) = 0.0149598 (1.25504) + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4144 ave 4144 max 4144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 99875 ave 99875 max 99875 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 99875 +Ave neighs/atom = 49.9375 +Neighbor list builds = 30 +Dangerous builds = 10 diff --git a/examples/eim/log.eim.9Jan12.linux.4 b/examples/eim/log.eim.9Jan12.linux.4 new file mode 100644 index 0000000000..1a0aeba7fb --- /dev/null +++ b/examples/eim/log.eim.9Jan12.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (10 Jan 2012) +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 2 by 2 MPI processor grid + 2000 atoms + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +run 100 +Memory usage per processor = 1.87326 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5774.4337 865.73356 874.29837 679.99459 888.89401 + 100 -5752.6028 652.10345 601.94922 670.57848 780.52664 +Loop time of 0.324442 on 4 procs for 100 steps with 2000 atoms + +Pair time (%) = 0.275492 (84.9125) +Neigh time (%) = 0.0300437 (9.26011) +Comm time (%) = 0.0126455 (3.89763) +Outpt time (%) = 5.33462e-05 (0.0164424) +Other time (%) = 0.00620759 (1.91331) + +Nlocal: 500 ave 500 max 500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2149.75 ave 2152 max 2148 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 24968.8 ave 25028 max 24876 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 99875 +Ave neighs/atom = 49.9375 +Neighbor list builds = 30 +Dangerous builds = 10 diff --git a/examples/ellipse/log.ellipse.gayberne.9Jan12.linux.1 b/examples/ellipse/log.ellipse.gayberne.9Jan12.linux.1 new file mode 100644 index 0000000000..ef6e56dedf --- /dev/null +++ b/examples/ellipse/log.ellipse.gayberne.9Jan12.linux.1 @@ -0,0 +1,161 @@ +LAMMPS (10 Jan 2012) +# GayBerne ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +#pair_style resquared 4.0 +#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +#pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.71598 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461 + 500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405 + 600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592 + 700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095 + 800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278 + 900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169 + 1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289 + 1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014 + 1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878 + 1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053 + 1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606 + 1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339 + 1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355 + 1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646 + 1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817 + 1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876 + 2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615 +Loop time of 0.744775 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.5056 (67.8863) +Neigh time (%) = 0.0121155 (1.62673) +Comm time (%) = 0.0133355 (1.79054) +Outpt time (%) = 0.0179069 (2.40434) +Other time (%) = 0.195817 (26.2921) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 232 ave 232 max 232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2868 ave 2868 max 2868 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2868 +Ave neighs/atom = 7.17 +Neighbor list builds = 138 +Dangerous builds = 80 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.72613 Mbytes +Step rot E_pair TotEng Press Volume + 2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615 + 2100 2.0350673 -3.2084761 -1.1823685 0.33981976 1187.4615 + 2200 1.9674878 -3.1385619 -1.1467435 1.1720135 1187.4615 + 2300 2.0160349 -3.191283 -1.1652127 0.98222385 1187.4615 + 2400 2.1323063 -3.3152815 -1.1669962 0.76099867 1187.4615 + 2500 2.0866912 -3.269205 -1.176606 0.67971578 1187.4615 + 2600 2.0982825 -3.2774432 -1.1869918 0.90454676 1187.4615 + 2700 2.0482779 -3.2229456 -1.1928884 0.69425859 1187.4615 + 2800 1.9676351 -3.1400429 -1.1685864 0.7577946 1187.4615 + 2900 2.0421413 -3.2182319 -1.1866955 0.79375204 1187.4615 + 3000 2.1074018 -3.2869882 -1.2013002 0.18882145 1187.4615 + 3100 2.0467315 -3.2228162 -1.1821143 0.70508986 1187.4615 + 3200 2.1165018 -3.2983333 -1.1590455 0.5195734 1187.4615 + 3300 2.1523232 -3.3384994 -1.1803176 0.45229381 1187.4615 + 3400 2.0966131 -3.2797219 -1.1608863 0.75030508 1187.4615 + 3500 2.0623035 -3.2433952 -1.1409405 0.78443505 1187.4615 + 3600 2.0110509 -3.1874756 -1.1629634 0.54103399 1187.4615 + 3700 2.0105927 -3.1835726 -1.1894401 0.27445727 1187.4615 + 3800 1.9528229 -3.1230718 -1.1908005 0.53926039 1187.4615 + 3900 2.0657038 -3.2420623 -1.1608259 0.56113492 1187.4615 + 4000 2.0354627 -3.2069944 -1.2073941 0.5668484 1187.4615 +Loop time of 0.780395 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.622527 (79.7707) +Neigh time (%) = 0.00560331 (0.71801) +Comm time (%) = 0.0139475 (1.78723) +Outpt time (%) = 0.0179484 (2.29991) +Other time (%) = 0.120369 (15.4241) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 222 ave 222 max 222 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2914 ave 2914 max 2914 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2914 +Ave neighs/atom = 7.285 +Neighbor list builds = 47 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.gayberne.9Jan12.linux.4 b/examples/ellipse/log.ellipse.gayberne.9Jan12.linux.4 new file mode 100644 index 0000000000..6a5dc2dc6e --- /dev/null +++ b/examples/ellipse/log.ellipse.gayberne.9Jan12.linux.4 @@ -0,0 +1,161 @@ +LAMMPS (10 Jan 2012) +# GayBerne ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +#pair_style resquared 4.0 +#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +#pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.70503 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461 + 500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405 + 600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592 + 700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095 + 800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278 + 900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169 + 1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289 + 1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014 + 1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878 + 1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053 + 1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606 + 1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339 + 1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355 + 1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646 + 1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817 + 1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876 + 2000 2.0794708 -3.253147 -1.2230906 0.49491311 1187.4615 +Loop time of 0.276916 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.13188 (47.6245) +Neigh time (%) = 0.00327903 (1.18413) +Comm time (%) = 0.0477025 (17.2263) +Outpt time (%) = 0.0184636 (6.66759) +Other time (%) = 0.0755909 (27.2974) + +Nlocal: 100 ave 113 max 79 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 139.75 ave 151 max 132 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 717 ave 880 max 487 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 2868 +Ave neighs/atom = 7.17 +Neighbor list builds = 138 +Dangerous builds = 80 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.70587 Mbytes +Step rot E_pair TotEng Press Volume + 2000 2.0794708 -3.253147 -1.2230906 0.49491311 1187.4615 + 2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615 + 2200 1.9674878 -3.1385619 -1.1467435 1.1720134 1187.4615 + 2300 2.0160348 -3.1912829 -1.1652127 0.98222397 1187.4615 + 2400 2.1323061 -3.3152813 -1.1669962 0.76099924 1187.4615 + 2500 2.0866909 -3.2692047 -1.1766059 0.67971739 1187.4615 + 2600 2.0982828 -3.2774435 -1.1869916 0.90454525 1187.4615 + 2700 2.0482779 -3.2229456 -1.1928882 0.69426441 1187.4615 + 2800 1.9676376 -3.1400474 -1.1685904 0.7577817 1187.4615 + 2900 2.0421364 -3.2182286 -1.1866999 0.79377489 1187.4615 + 3000 2.1074314 -3.2870216 -1.2013314 0.18876892 1187.4615 + 3100 2.0467964 -3.2228886 -1.1821044 0.70505639 1187.4615 + 3200 2.1167631 -3.298607 -1.1590547 0.51900634 1187.4615 + 3300 2.1528874 -3.339087 -1.1804887 0.45092936 1187.4615 + 3400 2.0979325 -3.2807362 -1.1607408 0.75035729 1187.4615 + 3500 2.0604373 -3.2416646 -1.1425421 0.7913285 1187.4615 + 3600 2.013392 -3.1897322 -1.1643385 0.56365647 1187.4615 + 3700 1.9922643 -3.1651575 -1.1883771 0.3074551 1187.4615 + 3800 1.9456148 -3.1160905 -1.1794166 0.73639236 1187.4615 + 3900 2.0237054 -3.1999536 -1.1869795 0.77500395 1187.4615 + 4000 2.0613642 -3.2364067 -1.2375068 0.53583637 1187.4615 +Loop time of 0.294889 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.158921 (53.8917) +Neigh time (%) = 0.00147468 (0.500079) +Comm time (%) = 0.0758675 (25.7275) +Outpt time (%) = 0.0184799 (6.26672) +Other time (%) = 0.0401463 (13.614) + +Nlocal: 100 ave 120 max 68 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 136 ave 151 max 126 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 732.5 ave 972 max 402 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 2930 +Ave neighs/atom = 7.325 +Neighbor list builds = 47 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.9Jan12.linux.1 b/examples/ellipse/log.ellipse.resquared.9Jan12.linux.1 new file mode 100644 index 0000000000..a003a61cff --- /dev/null +++ b/examples/ellipse/log.ellipse.resquared.9Jan12.linux.1 @@ -0,0 +1,161 @@ +LAMMPS (10 Jan 2012) +# RESquared ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +#pair_style gayberne 1.0 3.0 1.0 4.0 +#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +pair_style resquared 4.0 +pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +dump 1 all custom 100 dump.ellipse.resquared id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.71598 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498 + 500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706 + 600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481 + 700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602 + 800 1.745752 0.29267549 1.978786 1.6290595 1832.812 + 900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688 + 1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656 + 1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669 + 1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259 + 1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166 + 1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78 + 1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991 + 1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398 + 1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905 + 1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547 + 1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276 + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 +Loop time of 1.45024 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 1.21183 (83.5607) +Neigh time (%) = 0.0117629 (0.811095) +Comm time (%) = 0.00985646 (0.679641) +Outpt time (%) = 0.0178938 (1.23385) +Other time (%) = 0.198897 (13.7147) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 207 ave 207 max 207 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1886 ave 1886 max 1886 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1886 +Ave neighs/atom = 4.715 +Neighbor list builds = 179 +Dangerous builds = 148 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.718 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 + 2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242 + 2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242 + 2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242 + 2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242 + 2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242 + 2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242 + 2700 1.9229729 0.18066636 2.1170012 1.3384025 1657.9242 + 2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242 + 2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242 + 3000 1.9067873 0.19775142 2.0931298 1.4157494 1657.9242 + 3100 1.9114596 0.19296349 2.1126573 1.411347 1657.9242 + 3200 1.9427389 0.15998518 2.0865326 1.3075167 1657.9242 + 3300 1.9111615 0.19317456 2.1216596 1.4309787 1657.9242 + 3400 1.9538371 0.14833029 2.1210138 1.2276245 1657.9242 + 3500 1.9244333 0.17929251 2.082515 1.3186851 1657.9242 + 3600 1.9511825 0.15107526 2.1197982 1.2271872 1657.9242 + 3700 1.9369717 0.16601219 2.0970211 1.2812847 1657.9242 + 3800 1.9418085 0.16093887 2.1231359 1.2354724 1657.9242 + 3900 1.9450402 0.15760907 2.139479 1.2392343 1657.9242 + 4000 1.9350094 0.16819308 2.1142355 1.2676502 1657.9242 +Loop time of 2.46236 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 2.30114 (93.4523) +Neigh time (%) = 0.00465512 (0.189051) +Comm time (%) = 0.0134063 (0.544447) +Outpt time (%) = 0.0178988 (0.726895) +Other time (%) = 0.125267 (5.08728) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 209 ave 209 max 209 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1903 ave 1903 max 1903 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1903 +Ave neighs/atom = 4.7575 +Neighbor list builds = 49 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.9Jan12.linux.4 b/examples/ellipse/log.ellipse.resquared.9Jan12.linux.4 new file mode 100644 index 0000000000..9cdd95dae4 --- /dev/null +++ b/examples/ellipse/log.ellipse.resquared.9Jan12.linux.4 @@ -0,0 +1,161 @@ +LAMMPS (10 Jan 2012) +# RESquared ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +#pair_style gayberne 1.0 3.0 1.0 4.0 +#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +pair_style resquared 4.0 +pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +dump 1 all custom 100 dump.ellipse.resquared id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.70503 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498 + 500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706 + 600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481 + 700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602 + 800 1.745752 0.29267549 1.978786 1.6290595 1832.812 + 900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688 + 1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656 + 1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669 + 1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259 + 1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166 + 1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78 + 1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991 + 1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398 + 1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905 + 1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547 + 1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276 + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 +Loop time of 0.700645 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.315776 (45.0694) +Neigh time (%) = 0.00318927 (0.45519) +Comm time (%) = 0.202914 (28.961) +Outpt time (%) = 0.0198641 (2.83512) +Other time (%) = 0.158901 (22.6793) + +Nlocal: 100 ave 109 max 96 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 116 ave 120 max 109 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 471.5 ave 499 max 455 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1886 +Ave neighs/atom = 4.715 +Neighbor list builds = 179 +Dangerous builds = 148 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.70587 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 + 2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242 + 2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242 + 2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242 + 2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242 + 2500 1.8892245 0.21635014 2.1016576 1.5081781 1657.9242 + 2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242 + 2700 1.9229729 0.18066636 2.1170012 1.3384026 1657.9242 + 2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242 + 2900 1.9211262 0.18279165 2.0994516 1.3620722 1657.9242 + 3000 1.9067873 0.19775135 2.0931298 1.4157491 1657.9242 + 3100 1.9114597 0.19296344 2.1126573 1.4113468 1657.9242 + 3200 1.942739 0.15998509 2.0865326 1.3075162 1657.9242 + 3300 1.9111617 0.19317434 2.1216595 1.4309773 1657.9242 + 3400 1.9538374 0.14833002 2.121014 1.2276232 1657.9242 + 3500 1.9244329 0.17929295 2.0825158 1.3186873 1657.9242 + 3600 1.9511828 0.1510749 2.1197985 1.227186 1657.9242 + 3700 1.9369672 0.16601695 2.0970237 1.2813052 1657.9242 + 3800 1.9418088 0.16093858 2.1231366 1.2354749 1657.9242 + 3900 1.9450382 0.15761114 2.1394772 1.2392412 1657.9242 + 4000 1.9350119 0.16819038 2.1142388 1.2676423 1657.9242 +Loop time of 0.718566 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.588593 (81.9121) +Neigh time (%) = 0.00123084 (0.171291) +Comm time (%) = 0.0711493 (9.90156) +Outpt time (%) = 0.0183669 (2.55604) +Other time (%) = 0.0392267 (5.45902) + +Nlocal: 100 ave 107 max 97 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 117.5 ave 121 max 115 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 475.75 ave 511 max 446 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 1903 +Ave neighs/atom = 4.7575 +Neighbor list builds = 49 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.9Jan12.linux.1 b/examples/flow/log.flow.couette.9Jan12.linux.1 new file mode 100644 index 0000000000..829a6bf3e2 --- /dev/null +++ b/examples/flow/log.flow.couette.9Jan12.linux.1 @@ -0,0 +1,123 @@ +LAMMPS (10 Jan 2012) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +velocity lower set 0.0 0.0 0.0 +velocity upper set 3.0 0.0 0.0 +fix 3 boundary setforce 0.0 0.0 0.0 +fix 4 all enforce2d + +# Poiseuille flow + +#velocity boundary set 0.0 0.0 0.0 +#fix 3 lower setforce 0.0 0.0 0.0 +#fix 4 upper setforce 0.0 NULL 0.0 +#fix 5 upper aveforce 0.0 -1.0 0.0 +#fix 6 flow addforce 0.5 0.0 0.0 +#fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 50 dump.flow +run 10000 +Memory usage per processor = 2.05834 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.5232453 571.43371 + 500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371 + 1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371 + 1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371 + 2000 1 -0.40814279 0 0.30376197 2.923516 571.43371 + 2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371 + 3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371 + 3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371 + 4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371 + 4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371 + 5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371 + 5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371 + 6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371 + 6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371 + 7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371 + 7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371 + 8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371 + 8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371 + 9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371 + 9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371 + 10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371 +Loop time of 0.345332 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.123751 (35.8355) +Neigh time (%) = 0.0470059 (13.6118) +Comm time (%) = 0.00936413 (2.71163) +Outpt time (%) = 0.0644042 (18.6499) +Other time (%) = 0.100806 (29.1912) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 50 ave 50 max 50 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 955 ave 955 max 955 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 955 +Ave neighs/atom = 2.27381 +Neighbor list builds = 992 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.9Jan12.linux.4 b/examples/flow/log.flow.couette.9Jan12.linux.4 new file mode 100644 index 0000000000..71325a4fcc --- /dev/null +++ b/examples/flow/log.flow.couette.9Jan12.linux.4 @@ -0,0 +1,123 @@ +LAMMPS (10 Jan 2012) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +velocity lower set 0.0 0.0 0.0 +velocity upper set 3.0 0.0 0.0 +fix 3 boundary setforce 0.0 0.0 0.0 +fix 4 all enforce2d + +# Poiseuille flow + +#velocity boundary set 0.0 0.0 0.0 +#fix 3 lower setforce 0.0 0.0 0.0 +#fix 4 upper setforce 0.0 NULL 0.0 +#fix 5 upper aveforce 0.0 -1.0 0.0 +#fix 6 flow addforce 0.5 0.0 0.0 +#fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 50 dump.flow +run 10000 +Memory usage per processor = 2.06205 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.5232453 571.43371 + 500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371 + 1000 1 -0.3731019 0 0.33880286 2.856717 571.43371 + 1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371 + 2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371 + 2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371 + 3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371 + 3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371 + 4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371 + 4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371 + 5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371 + 5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371 + 6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371 + 6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371 + 7000 1 -0.42318431 0 0.28872046 2.467848 571.43371 + 7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371 + 8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371 + 8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371 + 9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371 + 9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371 + 10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371 +Loop time of 0.240091 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.0312895 (13.0323) +Neigh time (%) = 0.0124956 (5.20452) +Comm time (%) = 0.0893214 (37.2031) +Outpt time (%) = 0.0469025 (19.5353) +Other time (%) = 0.0600821 (25.0247) + +Nlocal: 105 ave 113 max 93 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 41.5 ave 48 max 34 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 235.25 ave 295 max 177 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 941 +Ave neighs/atom = 2.24048 +Neighbor list builds = 964 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.pois.9Jan12.linux.1 b/examples/flow/log.flow.pois.9Jan12.linux.1 new file mode 100644 index 0000000000..6f5e92b055 --- /dev/null +++ b/examples/flow/log.flow.pois.9Jan12.linux.1 @@ -0,0 +1,123 @@ +LAMMPS (10 Jan 2012) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +#velocity lower set 0.0 0.0 0.0 +#velocity upper set 3.0 0.0 0.0 +#fix 3 boundary setforce 0.0 0.0 0.0 +#fix 4 all enforce2d + +# Poiseuille flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -1.0 0.0 +fix 6 flow addforce 0.5 0.0 0.0 +fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 25 dump.flow +run 10000 +Memory usage per processor = 2.05834 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.5232453 571.43371 + 500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891 + 1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264 + 1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863 + 2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761 + 2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814 + 3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722 + 3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692 + 4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236 + 4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551 + 5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007 + 5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255 + 6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132 + 6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227 + 7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757 + 7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686 + 8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671 + 8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266 + 9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059 + 9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116 + 10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751 +Loop time of 0.440015 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.136467 (31.0142) +Neigh time (%) = 0.0267653 (6.08282) +Comm time (%) = 0.00789261 (1.79371) +Outpt time (%) = 0.128578 (29.2214) +Other time (%) = 0.140311 (31.8879) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 50 ave 50 max 50 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1124 ave 1124 max 1124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1124 +Ave neighs/atom = 2.67619 +Neighbor list builds = 562 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.pois.9Jan12.linux.4 b/examples/flow/log.flow.pois.9Jan12.linux.4 new file mode 100644 index 0000000000..0440672551 --- /dev/null +++ b/examples/flow/log.flow.pois.9Jan12.linux.4 @@ -0,0 +1,123 @@ +LAMMPS (10 Jan 2012) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +#velocity lower set 0.0 0.0 0.0 +#velocity upper set 3.0 0.0 0.0 +#fix 3 boundary setforce 0.0 0.0 0.0 +#fix 4 all enforce2d + +# Poiseuille flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -1.0 0.0 +fix 6 flow addforce 0.5 0.0 0.0 +fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 25 dump.flow +run 10000 +Memory usage per processor = 2.06205 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.5232453 571.43371 + 500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676 + 1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492 + 1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385 + 2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266 + 2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942 + 3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718 + 3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691 + 4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928 + 4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559 + 5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169 + 5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255 + 6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292 + 6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007 + 7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755 + 7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556 + 8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977 + 8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362 + 9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505 + 9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228 + 10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244 +Loop time of 0.334578 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.034201 (10.2221) +Neigh time (%) = 0.00749511 (2.24017) +Comm time (%) = 0.0808396 (24.1616) +Outpt time (%) = 0.0899565 (26.8865) +Other time (%) = 0.122086 (36.4895) + +Nlocal: 105 ave 107 max 104 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 43.5 ave 45 max 42 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 279.5 ave 296 max 265 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 1118 +Ave neighs/atom = 2.6619 +Neighbor list builds = 565 +Dangerous builds = 0 diff --git a/examples/friction/log.friction.9Jan12.linux.1 b/examples/friction/log.friction.9Jan12.linux.1 new file mode 100644 index 0000000000..74f198dc8b --- /dev/null +++ b/examples/friction/log.friction.9Jan12.linux.1 @@ -0,0 +1,141 @@ +LAMMPS (10 Jan 2012) +# 2d friction simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 50 0 22 -0.25 0.25 +create_box 4 box +Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) + 1 by 1 by 1 MPI processor grid + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 + +# atom regions + +region lo-fixed block INF INF INF 1.1 INF INF +region lo-slab block INF INF INF 7 INF INF +region above-lo block INF INF INF 7 INF INF side out +region hi-fixed block INF INF 20.9 INF INF INF +region hi-slab block INF INF 15 INF INF INF +region below-hi block INF INF 15 INF INF INF side out +region lo-asperity sphere 32 7 0 8 +region hi-asperity sphere 18 15 0 8 +region lo-half-sphere intersect 2 lo-asperity above-lo +region hi-half-sphere intersect 2 hi-asperity below-hi + +# create 2 surfaces with asperities + +create_atoms 1 region lo-slab +Created 750 atoms +create_atoms 1 region hi-slab +Created 750 atoms +create_atoms 2 region lo-half-sphere +Created 112 atoms +create_atoms 3 region hi-half-sphere +Created 112 atoms + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +group lo region lo-slab +750 atoms in group lo +group lo type 2 +862 atoms in group lo +group hi region hi-slab +750 atoms in group hi +group hi type 3 +862 atoms in group hi +group lo-fixed region lo-fixed +150 atoms in group lo-fixed +group hi-fixed region hi-fixed +150 atoms in group hi-fixed +group boundary union lo-fixed hi-fixed +300 atoms in group boundary +group mobile subtract all boundary +1424 atoms in group mobile + +set group lo-fixed type 4 + 150 settings made for type +set group hi-fixed type 4 + 150 settings made for type + +# initial velocities + +compute new mobile temp/partial 0 1 0 +velocity mobile create 0.1 482748 temp new +velocity hi set 1.0 0.0 0.0 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 500 dump.friction +run 20000 +Memory usage per processor = 2.05873 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558 + 1000 0.1 -3.0915465 0 -3.0503052 0.010017516 2444.4558 + 2000 0.1 -3.0826487 0 -3.0414074 -0.42021097 2444.4558 + 3000 0.089819692 -3.07584 0 -3.0387972 -0.25257042 2444.4558 + 4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558 + 5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558 + 6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558 + 7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558 + 8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558 + 9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558 + 10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558 + 11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558 + 12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558 + 13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558 + 14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558 + 15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558 + 16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558 + 17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558 + 18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558 + 19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558 + 20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558 +Loop time of 5.76747 on 1 procs for 20000 steps with 1724 atoms + +Pair time (%) = 4.63048 (80.2861) +Neigh time (%) = 0.297429 (5.15701) +Comm time (%) = 0.0432248 (0.749459) +Outpt time (%) = 0.0548413 (0.950872) +Other time (%) = 0.741497 (12.8565) + +Nlocal: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 145 ave 145 max 145 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14369 ave 14369 max 14369 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14369 +Ave neighs/atom = 8.33469 +Neighbor list builds = 717 +Dangerous builds = 0 diff --git a/examples/friction/log.friction.9Jan12.linux.4 b/examples/friction/log.friction.9Jan12.linux.4 new file mode 100644 index 0000000000..e1e2046f8b --- /dev/null +++ b/examples/friction/log.friction.9Jan12.linux.4 @@ -0,0 +1,141 @@ +LAMMPS (10 Jan 2012) +# 2d friction simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 50 0 22 -0.25 0.25 +create_box 4 box +Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) + 2 by 2 by 1 MPI processor grid + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 + +# atom regions + +region lo-fixed block INF INF INF 1.1 INF INF +region lo-slab block INF INF INF 7 INF INF +region above-lo block INF INF INF 7 INF INF side out +region hi-fixed block INF INF 20.9 INF INF INF +region hi-slab block INF INF 15 INF INF INF +region below-hi block INF INF 15 INF INF INF side out +region lo-asperity sphere 32 7 0 8 +region hi-asperity sphere 18 15 0 8 +region lo-half-sphere intersect 2 lo-asperity above-lo +region hi-half-sphere intersect 2 hi-asperity below-hi + +# create 2 surfaces with asperities + +create_atoms 1 region lo-slab +Created 750 atoms +create_atoms 1 region hi-slab +Created 750 atoms +create_atoms 2 region lo-half-sphere +Created 112 atoms +create_atoms 3 region hi-half-sphere +Created 112 atoms + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +group lo region lo-slab +750 atoms in group lo +group lo type 2 +862 atoms in group lo +group hi region hi-slab +750 atoms in group hi +group hi type 3 +862 atoms in group hi +group lo-fixed region lo-fixed +150 atoms in group lo-fixed +group hi-fixed region hi-fixed +150 atoms in group hi-fixed +group boundary union lo-fixed hi-fixed +300 atoms in group boundary +group mobile subtract all boundary +1424 atoms in group mobile + +set group lo-fixed type 4 + 150 settings made for type +set group hi-fixed type 4 + 150 settings made for type + +# initial velocities + +compute new mobile temp/partial 0 1 0 +velocity mobile create 0.1 482748 temp new +velocity hi set 1.0 0.0 0.0 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 500 dump.friction +run 20000 +Memory usage per processor = 2.06212 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558 + 1000 0.081958665 -3.0927273 0 -3.0589265 -0.021850399 2444.4558 + 2000 0.082641883 -3.0850764 0 -3.0509938 -0.44968978 2444.4558 + 3000 0.092293442 -3.0748001 0 -3.0367371 -0.25358115 2444.4558 + 4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558 + 5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558 + 6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558 + 7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558 + 8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558 + 9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558 + 10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558 + 11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558 + 12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558 + 13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558 + 14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558 + 15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558 + 16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558 + 17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558 + 18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558 + 19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558 + 20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558 +Loop time of 1.9566 on 4 procs for 20000 steps with 1724 atoms + +Pair time (%) = 1.17991 (60.3041) +Neigh time (%) = 0.0769351 (3.93207) +Comm time (%) = 0.391056 (19.9865) +Outpt time (%) = 0.0432984 (2.21293) +Other time (%) = 0.265402 (13.5644) + +Nlocal: 431 ave 486 max 376 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 95 ave 119 max 75 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 3599 ave 4160 max 3136 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 14396 +Ave neighs/atom = 8.35035 +Neighbor list builds = 708 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.1 b/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.1 new file mode 100644 index 0000000000..7073e6a15e --- /dev/null +++ b/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.1 @@ -0,0 +1,77 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 46.8382 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733685 0 -4.6133769 -5.0196738 + 100 0.75865618 -5.760326 0 -4.6223462 0.19586078 + 200 0.75643081 -5.7572862 0 -4.6226445 0.22641252 + 300 0.74927357 -5.7463992 0 -4.6224932 0.2973801 + 400 0.7404924 -5.7329247 0 -4.6221905 0.37767073 + 500 0.73092032 -5.7182616 0 -4.6218854 0.46900679 + 600 0.72315678 -5.706314 0 -4.621583 0.5348031 + 700 0.71597165 -5.6952207 0 -4.6212675 0.59549602 + 800 0.71194748 -5.6889042 0 -4.6209871 0.63784817 + 900 0.70596464 -5.6796285 0 -4.6206857 0.68573109 + 1000 0.70323336 -5.67534 0 -4.6204941 0.7069076 +Loop time of 20.1772 on 1 procs for 1000 steps with 256000 atoms + +Pair time (%) = 12.8361 (63.6167) +Neigh time (%) = 7.34329e-05 (0.00036394) +Comm time (%) = 1.08434 (5.3741) +Outpt time (%) = 0.0102942 (0.051019) +Other time (%) = 6.24641 (30.9578) + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 69905 ave 69905 max 69905 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.4 b/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.4 new file mode 100644 index 0000000000..9855ec4d0f --- /dev/null +++ b/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.4 @@ -0,0 +1,77 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 14.5128 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733685 0 -4.6133769 -5.0196738 + 100 0.75865619 -5.7603258 0 -4.622346 0.19586113 + 200 0.75643076 -5.7572857 0 -4.6226439 0.22641355 + 300 0.74927365 -5.7463989 0 -4.6224928 0.29738053 + 400 0.74049513 -5.7329265 0 -4.6221881 0.37765479 + 500 0.73092165 -5.7182628 0 -4.6218846 0.46899675 + 600 0.72307341 -5.7061845 0 -4.6215786 0.53536825 + 700 0.71593631 -5.6951696 0 -4.6212694 0.59644919 + 800 0.71106107 -5.6875486 0 -4.6209611 0.6450072 + 900 0.70789378 -5.6825117 0 -4.6206752 0.67079907 + 1000 0.70324302 -5.6753075 0 -4.6204471 0.71004301 +Loop time of 8.45152 on 4 procs for 1000 steps with 256000 atoms + +Pair time (%) = 5.1208 (60.5903) +Neigh time (%) = 5.52535e-05 (0.00065377) +Comm time (%) = 1.60643 (19.0076) +Outpt time (%) = 0.032979 (0.390213) +Other time (%) = 1.69126 (20.0113) + +Nlocal: 64000 ave 64090 max 63900 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 30521 ave 30604 max 30461 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.1 b/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.1 new file mode 100644 index 0000000000..f18ded0a2e --- /dev/null +++ b/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.1 @@ -0,0 +1,77 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 threads_per_atom 8 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 5.0 +pair_coeff 1 1 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 58.5637 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -7.1616924 0 -5.0017009 -5.6743468 + 100 0.7599844 -6.1430228 0 -5.0030506 -0.43702259 + 200 0.75772866 -6.1397323 0 -5.0031437 -0.40563905 + 300 0.7502998 -6.1286575 0 -5.0032122 -0.33104598 + 400 0.73999173 -6.1132483 0 -5.003265 -0.24002836 + 500 0.73224837 -6.101694 0 -5.0033257 -0.16523366 + 600 0.72448052 -6.0900828 0 -5.0033662 -0.099466624 + 700 0.71878723 -6.0815904 0 -5.0034138 -0.044361885 + 800 0.71444388 -6.0751019 0 -5.0034403 -0.0083893389 + 900 0.70949961 -6.0676978 0 -5.0034525 0.032534654 + 1000 0.70480647 -6.0606748 0 -5.0034693 0.067358025 +Loop time of 43.8997 on 1 procs for 1000 steps with 256000 atoms + +Pair time (%) = 35.1574 (80.0858) +Neigh time (%) = 8.29697e-05 (0.000188998) +Comm time (%) = 1.61756 (3.68467) +Outpt time (%) = 0.011915 (0.0271413) +Other time (%) = 7.1127 (16.2022) + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 141753 ave 141753 max 141753 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.4 b/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.4 new file mode 100644 index 0000000000..5b972f276d --- /dev/null +++ b/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.4 @@ -0,0 +1,77 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 threads_per_atom 8 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 5.0 +pair_coeff 1 1 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 20.3741 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -7.1616924 0 -5.0017009 -5.6743468 + 100 0.75998442 -6.1430228 0 -5.0030506 -0.4370226 + 200 0.75772866 -6.1397323 0 -5.0031437 -0.40563885 + 300 0.75029998 -6.1286577 0 -5.0032121 -0.33104745 + 400 0.73999268 -6.1132497 0 -5.003265 -0.24002923 + 500 0.73223459 -6.1016733 0 -5.0033257 -0.16512674 + 600 0.72450196 -6.0901153 0 -5.0033666 -0.099408327 + 700 0.71915302 -6.0821406 0 -5.0034153 -0.045922554 + 800 0.71398822 -6.0744174 0 -5.0034392 -0.0064880998 + 900 0.70918338 -6.0672194 0 -5.0034485 0.032885247 + 1000 0.70513415 -6.0611556 0 -5.0034585 0.063293271 +Loop time of 20.8409 on 4 procs for 1000 steps with 256000 atoms + +Pair time (%) = 14.4203 (69.1925) +Neigh time (%) = 5.91874e-05 (0.000283997) +Comm time (%) = 4.66054 (22.3625) +Outpt time (%) = 0.0455028 (0.218335) +Other time (%) = 1.71444 (8.22633) + +Nlocal: 64000 ave 64103 max 63848 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 64409.2 ave 64479 max 64338 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.phosphate.9Jan12.linux.1 b/examples/gpu/log.gpu.phosphate.9Jan12.linux.1 new file mode 100644 index 0000000000..ace6fec03a --- /dev/null +++ b/examples/gpu/log.gpu.phosphate.9Jan12.linux.1 @@ -0,0 +1,74 @@ +LAMMPS (10 Jan 2012) +# GI-System + +units metal +newton off +package gpu force/neigh 0 1 1 + +atom_style charge +read_data data.phosphate + orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) + 1 by 1 by 1 MPI processor grid + 10950 atoms + 10950 velocities + +replicate 3 3 3 + orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) + 1 by 1 by 1 MPI processor grid + 295650 atoms + +pair_style lj/cut/coul/long/gpu 15.0 + +pair_coeff 1 1 0.0 0.29 +pair_coeff 1 2 0.0 0.29 +pair_coeff 1 3 0.000668 2.5738064 +pair_coeff 2 2 0.0 0.29 +pair_coeff 2 3 0.004251 1.91988674 +pair_coeff 3 3 0.012185 2.91706967 + +kspace_style pppm/gpu 1e-5 + +neighbor 2.0 bin + +thermo 100 + +timestep 0.001 + +fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 +run 200 +PPPM initialization ... + G vector = 0.210111 + grid = 108 108 108 + stencil order = 5 + RMS precision = 8.76251e-06 + using double precision FFTs + brick FFT buffer size/proc = 1520875 1259712 158700 +Memory usage per processor = 266.913 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 400.30257 -2381941.5 0 -2366643.7 -449.93537 4242016.4 + 100 411.69679 -2392428.5 0 -2376695.2 7046.7022 4308883.6 + 200 401.28406 -2394152.4 0 -2378817.1 3243.2514 4334284.6 +Loop time of 174.691 on 1 procs for 200 steps with 295650 atoms + +Pair time (%) = 12.053 (6.89962) +Kspce time (%) = 80.9936 (46.3638) +Neigh time (%) = 0.013356 (0.00764546) +Comm time (%) = 0.347907 (0.199155) +Outpt time (%) = 0.00172615 (0.000988114) +Other time (%) = 81.2818 (46.5288) + +FFT time (% of Kspce) = 56.1923 (69.3786) +FFT Gflps 3d (1d only) = 1.25956 2.99555 + +Nlocal: 295650 ave 295650 max 295650 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 226982 ave 226982 max 226982 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 6 +Dangerous builds = 0 +unfix 1 diff --git a/examples/gpu/log.gpu.phosphate.9Jan12.linux.4 b/examples/gpu/log.gpu.phosphate.9Jan12.linux.4 new file mode 100644 index 0000000000..671180deb3 --- /dev/null +++ b/examples/gpu/log.gpu.phosphate.9Jan12.linux.4 @@ -0,0 +1,74 @@ +LAMMPS (10 Jan 2012) +# GI-System + +units metal +newton off +package gpu force/neigh 0 1 1 + +atom_style charge +read_data data.phosphate + orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) + 1 by 2 by 2 MPI processor grid + 10950 atoms + 10950 velocities + +replicate 3 3 3 + orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) + 2 by 1 by 2 MPI processor grid + 295650 atoms + +pair_style lj/cut/coul/long/gpu 15.0 + +pair_coeff 1 1 0.0 0.29 +pair_coeff 1 2 0.0 0.29 +pair_coeff 1 3 0.000668 2.5738064 +pair_coeff 2 2 0.0 0.29 +pair_coeff 2 3 0.004251 1.91988674 +pair_coeff 3 3 0.012185 2.91706967 + +kspace_style pppm/gpu 1e-5 + +neighbor 2.0 bin + +thermo 100 + +timestep 0.001 + +fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 +run 200 +PPPM initialization ... + G vector = 0.210111 + grid = 108 108 108 + stencil order = 5 + RMS precision = 8.76251e-06 + using double precision FFTs + brick FFT buffer size/proc = 427915 314928 84180 +Memory usage per processor = 80.0627 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 400.30257 -2381941.5 0 -2366643.7 -449.93522 4242016.4 + 100 411.69683 -2392428.5 0 -2376695.2 7046.7136 4308883.6 + 200 401.28395 -2394152.4 0 -2378817.1 3243.2713 4334284.6 +Loop time of 62.4573 on 4 procs for 200 steps with 295650 atoms + +Pair time (%) = 5.04743 (8.08141) +Kspce time (%) = 35.3904 (56.6633) +Neigh time (%) = 0.00620693 (0.00993788) +Comm time (%) = 0.473388 (0.757939) +Outpt time (%) = 0.000503302 (0.000805833) +Other time (%) = 21.5394 (34.4866) + +FFT time (% of Kspce) = 22.1085 (62.4703) +FFT Gflps 3d (1d only) = 3.20138 11.8522 + +Nlocal: 73912.5 ave 74223 max 73638 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 105257 ave 105797 max 104698 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 6 +Dangerous builds = 0 +unfix 1 diff --git a/examples/gpu/log.gpu.rhodo.9Jan12.linux.1 b/examples/gpu/log.gpu.rhodo.9Jan12.linux.1 new file mode 100644 index 0000000000..14c03c7181 --- /dev/null +++ b/examples/gpu/log.gpu.rhodo.9Jan12.linux.1 @@ -0,0 +1,121 @@ +LAMMPS (10 Jan 2012) +# Rhodopsin model + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long/gpu 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm/gpu 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 18 = max angles/atom + 40 = max dihedrals/atom + 4 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) + 1 by 1 by 1 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +replicate $x $y $z +replicate 2 $y $z +replicate 2 2 $z +replicate 2 2 2 + orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) + 1 by 1 by 1 MPI processor grid + 256000 atoms + 221784 bonds + 323736 angles + 454632 dihedrals + 8272 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 12936 = # of size 2 clusters + 29064 = # of size 3 clusters + 5976 = # of size 4 clusters + 33864 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 100 +thermo_style multi +timestep 2.0 + +run 200 +PPPM initialization ... + G vector = 0.245952 + grid = 48 64 60 + stencil order = 5 + RMS precision = 8.7421e-05 + using double precision FFTs + brick FFT buffer size/proc = 237705 184320 40365 +Memory usage per processor = 757.714 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 157025.0401 KinEng = 172792.6155 Temp = 301.1796 +PotEng = -15767.5754 E_bond = 28164.9917 E_angle = 117224.0742 +E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324 +E_coul = 1894235.3907 E_long = -2130427.5409 Press = 9562.2425 +Volume = 2457390.7959 +---------------- Step 100 ----- CPU = 36.8336 (sec) ---------------- +TotEng = -233301.4802 KinEng = 123222.6026 Temp = 214.7785 +PotEng = -356524.0828 E_bond = 13098.4631 E_angle = 56766.9481 +E_dihed = 45556.8121 E_impro = 1313.9420 E_vdwl = -40863.8988 +E_coul = 1705023.3608 E_long = -2137419.7102 Press = -1634.3633 +Volume = 2522232.7977 +---------------- Step 200 ----- CPU = 72.2618 (sec) ---------------- +TotEng = -308340.6857 KinEng = 108944.3257 Temp = 189.8913 +PotEng = -417285.0114 E_bond = 9579.0680 E_angle = 47373.8383 +E_dihed = 39847.6180 E_impro = 967.6100 E_vdwl = -23634.8218 +E_coul = 1646565.2623 E_long = -2137983.5863 Press = -1185.9778 +Volume = 2554683.5150 +Loop time of 72.2618 on 1 procs for 200 steps with 256000 atoms + +Pair time (%) = 10.1078 (13.9878) +Bond time (%) = 29.9182 (41.4025) +Kspce time (%) = 7.29844 (10.1) +Neigh time (%) = 1.64225 (2.27264) +Comm time (%) = 0.614946 (0.850997) +Outpt time (%) = 0.00137877 (0.00190803) +Other time (%) = 22.6787 (31.3841) + +FFT time (% of Kspce) = 5.23688 (71.7535) +FFT Gflps 3d (1d only) = 1.70695 3.00498 + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 161678 ave 161678 max 161678 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 31 +Dangerous builds = 12 diff --git a/examples/gpu/log.gpu.rhodo.9Jan12.linux.4 b/examples/gpu/log.gpu.rhodo.9Jan12.linux.4 new file mode 100644 index 0000000000..c2ead71faf --- /dev/null +++ b/examples/gpu/log.gpu.rhodo.9Jan12.linux.4 @@ -0,0 +1,121 @@ +LAMMPS (10 Jan 2012) +# Rhodopsin model + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long/gpu 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm/gpu 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 18 = max angles/atom + 40 = max dihedrals/atom + 4 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) + 1 by 2 by 2 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +replicate $x $y $z +replicate 2 $y $z +replicate 2 2 $z +replicate 2 2 2 + orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) + 1 by 2 by 2 MPI processor grid + 256000 atoms + 221784 bonds + 323736 angles + 454632 dihedrals + 8272 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 12936 = # of size 2 clusters + 29064 = # of size 3 clusters + 5976 = # of size 4 clusters + 33864 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 100 +thermo_style multi +timestep 2.0 + +run 200 +PPPM initialization ... + G vector = 0.245952 + grid = 48 64 60 + stencil order = 5 + RMS precision = 8.7421e-05 + using double precision FFTs + brick FFT buffer size/proc = 68635 46080 17649 +Memory usage per processor = 249.821 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 157025.0390 KinEng = 172792.6155 Temp = 301.1796 +PotEng = -15767.5765 E_bond = 28164.9917 E_angle = 117224.0742 +E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324 +E_coul = 1894235.3896 E_long = -2130427.5409 Press = 9562.2425 +Volume = 2457390.7959 +---------------- Step 100 ----- CPU = 12.2605 (sec) ---------------- +TotEng = -233301.4713 KinEng = 123222.6058 Temp = 214.7785 +PotEng = -356524.0771 E_bond = 13098.4614 E_angle = 56766.9463 +E_dihed = 45556.8096 E_impro = 1313.9414 E_vdwl = -40863.8548 +E_coul = 1705023.3285 E_long = -2137419.7095 Press = -1634.3527 +Volume = 2522232.7976 +---------------- Step 200 ----- CPU = 23.7724 (sec) ---------------- +TotEng = -308340.7251 KinEng = 108941.9220 Temp = 189.8871 +PotEng = -417282.6471 E_bond = 9579.0415 E_angle = 47373.9551 +E_dihed = 39847.5174 E_impro = 967.5823 E_vdwl = -23636.2292 +E_coul = 1646568.9776 E_long = -2137983.4917 Press = -1186.1181 +Volume = 2554683.4248 +Loop time of 23.7725 on 4 procs for 200 steps with 256000 atoms + +Pair time (%) = 4.55113 (19.1446) +Bond time (%) = 7.43137 (31.2604) +Kspce time (%) = 3.8699 (16.2789) +Neigh time (%) = 0.51208 (2.15409) +Comm time (%) = 0.544156 (2.28902) +Outpt time (%) = 0.000452995 (0.00190555) +Other time (%) = 6.86337 (28.8711) + +FFT time (% of Kspce) = 1.94085 (50.1524) +FFT Gflps 3d (1d only) = 4.60577 11.8123 + +Nlocal: 64000 ave 64003 max 63997 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 70640.8 ave 70645 max 70636 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 31 +Dangerous builds = 12 diff --git a/examples/hugoniostat/log.hugoniostat.9Jan12.linux.1 b/examples/hugoniostat/log.hugoniostat.9Jan12.linux.1 new file mode 100644 index 0000000000..3655c4b30f --- /dev/null +++ b/examples/hugoniostat/log.hugoniostat.9Jan12.linux.1 @@ -0,0 +1,90 @@ +LAMMPS (10 Jan 2012) +# This script reproduces stress trajectories from Fig. 1 in +# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) +# +# Three thermostatting scenarios are visited: undamped (nodrag), +# damped (drag) and Nose-Hoover chain (nhchains). +# +# The axial and shear stress trajectories are printed to the +# file "stress_vs_t.dat". For the damped case, the original figure +# seems to be a plot of 2*tau, rather than tau. +# +# The script also demonstrates how to +# orient a crystal along <110>, +# and how to use the lj/cubic pair style. + +units lj +boundary p p p + +atom_style atomic + +# Set up FCC lattice with z axis along <110> + +lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0 +Lattice spacing in x,y,z = 1.41421 2 2 + +region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice +create_box 1 mycell +Created orthogonal box = (0 0 0) to (7.07107 10 10) + 1 by 1 by 1 MPI processor grid +mass * 1.0 +create_atoms 1 box +Created 1000 atoms + +# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987 + +pair_style lj/cubic +pair_coeff * * 1.0 0.8908987 + +# Relax box dimensions + +fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 + +thermo 100 +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.80047 Mbytes +Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz + 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 + 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 + 134 0 -6.3344257 -6.3344257 -4.4422116e-13 -4.919366e-13 -4.9777247e-13 6.9780266 9.8684199 9.8684199 +Loop time of 0.082279 on 1 procs for 134 steps with 1000 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -6.2937539309 -6.33442568056 -6.33442568056 + Force two-norm initial, final = 3395.29 5.78407e-10 + Force max component initial, final = 1960.27 3.42777e-10 + Final line search alpha, max atom move = 1 3.42777e-10 + Iterations, force evaluations = 134 137 + +Pair time (%) = 0.0646594 (78.5855) +Neigh time (%) = 0.00100803 (1.22514) +Comm time (%) = 0.00203061 (2.46796) +Outpt time (%) = 2.09808e-05 (0.0254996) +Other time (%) = 0.01456 (17.6959) + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 21000 ave 21000 max 21000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Define initial velocity + +velocity all create 0.01 87287 mom yes rot yes dist gaussian +write_restart restart.equil + +# Start Run #1 + +log log.nodrag diff --git a/examples/hugoniostat/log.hugoniostat.9Jan12.linux.4 b/examples/hugoniostat/log.hugoniostat.9Jan12.linux.4 new file mode 100644 index 0000000000..4097162acf --- /dev/null +++ b/examples/hugoniostat/log.hugoniostat.9Jan12.linux.4 @@ -0,0 +1,90 @@ +LAMMPS (10 Jan 2012) +# This script reproduces stress trajectories from Fig. 1 in +# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) +# +# Three thermostatting scenarios are visited: undamped (nodrag), +# damped (drag) and Nose-Hoover chain (nhchains). +# +# The axial and shear stress trajectories are printed to the +# file "stress_vs_t.dat". For the damped case, the original figure +# seems to be a plot of 2*tau, rather than tau. +# +# The script also demonstrates how to +# orient a crystal along <110>, +# and how to use the lj/cubic pair style. + +units lj +boundary p p p + +atom_style atomic + +# Set up FCC lattice with z axis along <110> + +lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0 +Lattice spacing in x,y,z = 1.41421 2 2 + +region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice +create_box 1 mycell +Created orthogonal box = (0 0 0) to (7.07107 10 10) + 1 by 2 by 2 MPI processor grid +mass * 1.0 +create_atoms 1 box +Created 1000 atoms + +# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987 + +pair_style lj/cubic +pair_coeff * * 1.0 0.8908987 + +# Relax box dimensions + +fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 + +thermo 100 +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.77702 Mbytes +Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz + 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 + 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 + 134 0 -6.3344257 -6.3344257 -4.5540246e-13 -4.9541511e-13 -5.0200254e-13 6.9780266 9.8684199 9.8684199 +Loop time of 0.0306363 on 4 procs for 134 steps with 1000 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -6.2937539309 -6.33442568056 -6.33442568056 + Force two-norm initial, final = 3395.29 5.85569e-10 + Force max component initial, final = 1960.27 3.45689e-10 + Final line search alpha, max atom move = 1 3.45689e-10 + Iterations, force evaluations = 134 137 + +Pair time (%) = 0.0165715 (54.0909) +Neigh time (%) = 0.000261545 (0.85371) +Comm time (%) = 0.00607055 (19.8149) +Outpt time (%) = 2.06828e-05 (0.0675108) +Other time (%) = 0.00771207 (25.173) + +Nlocal: 250 ave 305 max 205 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 829 ave 874 max 774 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 5250 ave 6350 max 4305 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Define initial velocity + +velocity all create 0.01 87287 mom yes rot yes dist gaussian +write_restart restart.equil + +# Start Run #1 + +log log.nodrag diff --git a/examples/indent/log.indent.9Jan12.linux.1 b/examples/indent/log.indent.9Jan12.linux.1 new file mode 100644 index 0000000000..efc6b1917c --- /dev/null +++ b/examples/indent/log.indent.9Jan12.linux.1 @@ -0,0 +1,172 @@ +LAMMPS (10 Jan 2012) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# run with indenter + +timestep 0.003 +variable k equal 1000.0/xlat +variable y equal "13.0*ylat - step*dt*0.02*ylat" + +fix 4 all indent $k sphere 10 v_y 0 5.0 +fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0 +fix 5 all enforce2d + +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 250 dump.indent +run 30000 +Memory usage per processor = 2.05409 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 + 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336 + 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124 + 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992 + 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862 + 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419 + 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903 + 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826 + 8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891 + 9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731 + 10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873 + 11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816 + 12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346 + 13000 0.11942981 -3.0579575 0 -2.9558734 1.0886185 437.64369 + 14000 0.12310404 -3.051382 0 -2.9461573 0.8709419 445.45575 + 15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82353 + 16000 0.12322343 -3.0415521 0 -2.9362254 0.75832833 456.81935 + 17000 0.12311138 -3.0300343 0 -2.9248034 1.0485025 452.83229 + 18000 0.12062553 -3.0261658 0 -2.9230597 1.3986216 451.63454 + 19000 0.11959722 -3.01431 0 -2.9120828 1.3963118 457.84103 + 20000 0.1223325 -3.001585 0 -2.8970199 1.1239303 470.04007 + 21000 0.12083113 -3.0284422 0 -2.9251604 0.76695976 472.84172 + 22000 0.12468602 -3.0235245 0 -2.9169477 0.63519991 474.9289 + 23000 0.1121845 -3.033121 0 -2.93723 0.50655931 470.8489 + 24000 0.12205846 -3.0311794 0 -2.9268485 0.86936481 470.95605 + 25000 0.11671309 -3.0309847 0 -2.9312228 0.79942435 469.32518 + 26000 0.11557645 -3.0148577 0 -2.9160673 1.1178134 474.47516 + 27000 0.10570593 -3.0092032 0 -2.9188498 1.16049 472.48381 + 28000 0.11149859 -3.0023437 0 -2.907039 1.3034926 476.52895 + 29000 0.12150147 -2.9856999 0 -2.8818451 1.576077 476.13435 + 30000 0.11570444 -2.9624626 0 -2.8635628 1.5924214 479.30483 +Loop time of 2.37765 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.74991 (73.5984) +Neigh time (%) = 0.0673277 (2.83169) +Comm time (%) = 0.0314863 (1.32426) +Outpt time (%) = 0.041635 (1.7511) +Other time (%) = 0.487288 (20.4945) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 110 ave 110 max 110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3711 ave 3711 max 3711 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3711 +Ave neighs/atom = 8.83571 +Neighbor list builds = 621 +Dangerous builds = 0 + +# run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 2.05417 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.11570444 -2.9624626 0 -2.8635628 1.5928299 479.18192 + 31000 0.11127312 -3.0236091 0 -2.928497 -0.42641663 488.03115 + 32000 0.11671309 -3.0403133 0 -2.9405514 -0.61477383 482.6357 + 33000 0.1064338 -3.0543214 0 -2.9633459 0.05053527 477.25528 + 34000 0.11379897 -3.0605823 0 -2.9633112 -0.35440488 480.63527 + 35000 0.11347154 -3.0266072 0 -2.929616 -0.63550997 492.44164 + 36000 0.11559268 -3.0426571 0 -2.9438529 0.10866887 480.22106 + 37000 0.11536103 -3.0427298 0 -2.9441236 -0.22501835 487.22831 + 38000 0.11408836 -3.0413739 0 -2.9438555 -0.43474089 483.01876 + 39000 0.12197337 -3.0486194 0 -2.9443612 0.00099966915 482.72141 + 40000 0.10928369 -3.037574 0 -2.9441625 -0.16523601 481.54733 + 41000 0.11891319 -3.0458468 0 -2.9442043 -0.41056942 485.92683 + 42000 0.11869627 -3.0456605 0 -2.9442035 -0.039105165 481.87338 + 43000 0.12196802 -3.0483028 0 -2.9440492 -0.36036 485.66289 + 44000 0.11136469 -3.0393148 0 -2.9441245 -0.45635454 484.16586 + 45000 0.1143683 -3.0421148 0 -2.9443571 -0.060706621 486.97264 + 46000 0.1066384 -3.035115 0 -2.9439646 -0.25781902 481.22702 + 47000 0.11688473 -3.0440763 0 -2.9441677 -0.28936877 481.73579 + 48000 0.11710026 -3.0545023 0 -2.9544095 -0.039191015 480.77901 + 49000 0.11164285 -3.0497188 0 -2.9542907 -0.16529304 481.95614 + 50000 0.11585744 -3.0417673 0 -2.9427368 -0.23962959 483.62182 + 51000 0.12149422 -3.0465877 0 -2.942739 -0.20755029 481.20963 + 52000 0.11812513 -3.0435892 0 -2.9426203 -0.32437686 485.36167 + 53000 0.1124516 -3.03874 0 -2.9426207 -0.23019183 484.21046 + 54000 0.1144055 -3.040525 0 -2.9427355 -0.16004524 483.89709 + 55000 0.11932966 -3.0447354 0 -2.9427369 -0.30835161 484.4687 + 56000 0.1217659 -3.0468199 0 -2.942739 -0.23163285 482.61402 + 57000 0.11522266 -3.0516101 0 -2.9531222 -0.17640213 484.37016 + 58000 0.11424257 -3.0506964 0 -2.9530462 -0.24886576 481.40236 + 59000 0.11626176 -3.0423269 0 -2.9429508 -0.3377255 484.34589 + 60000 0.11322673 -3.0398445 0 -2.9430626 -0.0027517474 481.19045 +Loop time of 2.15946 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.73037 (80.1299) +Neigh time (%) = 0.067282 (3.11568) +Comm time (%) = 0.0314145 (1.45474) +Outpt time (%) = 0.039238 (1.81703) +Other time (%) = 0.291153 (13.4827) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3581 ave 3581 max 3581 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3581 +Ave neighs/atom = 8.52619 +Neighbor list builds = 627 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.9Jan12.linux.4 b/examples/indent/log.indent.9Jan12.linux.4 new file mode 100644 index 0000000000..22598e2825 --- /dev/null +++ b/examples/indent/log.indent.9Jan12.linux.4 @@ -0,0 +1,172 @@ +LAMMPS (10 Jan 2012) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# run with indenter + +timestep 0.003 +variable k equal 1000.0/xlat +variable y equal "13.0*ylat - step*dt*0.02*ylat" + +fix 4 all indent $k sphere 10 v_y 0 5.0 +fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0 +fix 5 all enforce2d + +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 250 dump.indent +run 30000 +Memory usage per processor = 2.06073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 + 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296 + 2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623 + 3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683 + 4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178 + 5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767 + 6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452 + 7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351 + 8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042 + 9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624 + 10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872 + 11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576 + 12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232 + 13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699 + 14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753 + 15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596 + 16000 0.12576913 -3.045218 0 -2.9377154 1.3482054 441.18584 + 17000 0.11546547 -3.0348364 0 -2.9361409 1.6321324 439.40029 + 18000 0.12148737 -3.0221156 0 -2.9182728 1.6092057 449.17017 + 19000 0.11883764 -3.0036776 0 -2.9020997 1.5204069 447.04095 + 20000 0.1116568 -3.0038165 0 -2.9083766 1.4080056 461.66692 + 21000 0.11344555 -2.9898881 0 -2.8929192 1.134675 473.88035 + 22000 0.11948255 -3.0240618 0 -2.9219327 0.8071654 473.3811 + 23000 0.1167118 -3.012886 0 -2.9131252 1.1366688 470.07014 + 24000 0.1139144 -3.0145927 0 -2.9172231 0.75037492 475.10421 + 25000 0.11524573 -3.0017351 0 -2.9032274 1.056555 470.50461 + 26000 0.11964798 -3.0134647 0 -2.9111942 1.4494695 466.24739 + 27000 0.12346176 -3.0083111 0 -2.9027807 1.5494444 469.95245 + 28000 0.12260647 -2.9956772 0 -2.8908779 1.7319832 470.55197 + 29000 0.12231691 -2.9866104 0 -2.8820586 1.9114487 468.06771 + 30000 0.1134125 -2.9719856 0 -2.8750449 1.735366 474.78395 +Loop time of 1.0663 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 0.451498 (42.3424) +Neigh time (%) = 0.0176335 (1.6537) +Comm time (%) = 0.308133 (28.8973) +Outpt time (%) = 0.0310341 (2.91044) +Other time (%) = 0.258004 (24.1961) + +Nlocal: 105 ave 116 max 91 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 94 ave 100 max 86 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 925.75 ave 1100 max 749 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3703 +Ave neighs/atom = 8.81667 +Neighbor list builds = 611 +Dangerous builds = 0 + +# run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 2.06079 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.1134125 -2.9719856 0 -2.8750449 1.7378746 474.09862 + 31000 0.11671309 -3.0217195 0 -2.9219576 -0.50572599 490.27459 + 32000 0.11261625 -2.9897143 0 -2.8934542 -0.70997911 493.98951 + 33000 0.11498233 -3.0201655 0 -2.921883 0.38808051 478.58058 + 34000 0.11444975 -3.0198659 0 -2.9220386 0.14411722 480.00811 + 35000 0.11671309 -3.0101633 0 -2.9104013 -0.31038903 489.29194 + 36000 0.11832748 -3.033948 0 -2.9328062 0.28268025 485.97741 + 37000 0.12386678 -3.0497535 0 -2.9438769 -0.096409691 481.17214 + 38000 0.10970544 -3.0368866 0 -2.9431146 -0.57192593 488.84185 + 39000 0.11752117 -3.0438396 0 -2.9433869 -0.13110937 481.57511 + 40000 0.1278535 -3.0527156 0 -2.9434313 -0.020633536 480.95061 + 41000 0.11847117 -3.0444569 0 -2.9431922 -0.32009068 483.3596 + 42000 0.10998018 -3.0371983 0 -2.9431914 -0.11913829 485.08859 + 43000 0.12322652 -3.0486827 0 -2.9433534 -0.018180953 480.95501 + 44000 0.1165669 -3.0437041 0 -2.9440672 -0.22685911 483.00453 + 45000 0.12003564 -3.046557 0 -2.9439551 -0.24287632 485.55689 + 46000 0.11627326 -3.0433775 0 -2.9439916 0.0072953137 481.95676 + 47000 0.12002477 -3.0467416 0 -2.944149 -0.33751499 484.3466 + 48000 0.11111324 -3.0390436 0 -2.9440683 -0.077328891 479.23853 + 49000 0.12033918 -3.0470467 0 -2.9441854 -0.092900033 482.77182 + 50000 0.12148513 -3.0361756 0 -2.9323348 -0.29588104 483.00856 + 51000 0.11671309 -3.044055 0 -2.9442931 -0.15159 481.04897 + 52000 0.12315525 -3.0496811 0 -2.9444127 -0.18861076 484.19046 + 53000 0.11997084 -3.0468807 0 -2.9443342 -0.28251306 484.17158 + 54000 0.1213341 -3.0480047 0 -2.9442929 -0.35292761 488.50849 + 55000 0.11788218 -3.045133 0 -2.9443718 -0.18025658 482.13662 + 56000 0.12296487 -3.049555 0 -2.9444493 -0.139658 483.25481 + 57000 0.11729933 -3.0447115 0 -2.9444485 -0.24740079 482.47832 + 58000 0.11901212 -3.0460985 0 -2.9443714 -0.2523838 484.38143 + 59000 0.11452134 -3.0424137 0 -2.9445252 -0.13008427 481.35053 + 60000 0.1121022 -3.0402301 0 -2.9444094 -0.21943641 488.19161 +Loop time of 0.960824 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 0.445671 (46.3843) +Neigh time (%) = 0.0183511 (1.90994) +Comm time (%) = 0.31143 (32.4128) +Outpt time (%) = 0.030867 (3.21255) +Other time (%) = 0.154504 (16.0804) + +Nlocal: 105 ave 115 max 90 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 91.25 ave 98 max 83 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 895.25 ave 1042 max 713 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 3581 +Ave neighs/atom = 8.52619 +Neighbor list builds = 633 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.9Jan12.linux.1 b/examples/indent/log.indent.min.9Jan12.linux.1 new file mode 100644 index 0000000000..7615e6ca27 --- /dev/null +++ b/examples/indent/log.indent.min.9Jan12.linux.1 @@ -0,0 +1,404 @@ +LAMMPS (10 Jan 2012) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +dump 1 all atom 10 dump.indent +dump_modify 1 scale no + +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 + 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 + 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 + 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 + 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 + 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 + 60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833 + 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833 + 74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833 +Loop time of 0.0452979 on 1 procs for 74 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.17275755126 -3.19084058073 -3.19084306284 + Force two-norm initial, final = 6.74302 0.560627 + Force max component initial, final = 1.46877 0.0659033 + Final line search alpha, max atom move = 0.00643442 0.00042405 + Iterations, force evaluations = 74 411 + +Pair time (%) = 0.0378823 (83.6294) +Neigh time (%) = 0.0004251 (0.938456) +Comm time (%) = 0.00039506 (0.872137) +Outpt time (%) = 0.0027256 (6.01706) +Other time (%) = 0.00386977 (8.54295) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3580 ave 3580 max 3580 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 4 +Dangerous builds = 0 + +variable k equal 5000.0/xlat +variable k1 equal 1000.0/xlat + +fix 4 all indent $k sphere 10 13.0 0 6.0 +fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254 + 80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258 + 90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565 + 100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336 + 110 0 -3.179003 0 -3.1778726 -0.34166118 435.98826 + 120 0 -3.1801576 0 -3.1792109 -0.29566094 435.68693 + 130 0 -3.1806637 0 -3.1798826 -0.25109465 435.29031 + 140 0 -3.1811622 0 -3.180374 -0.18867263 434.93784 + 150 0 -3.1811721 0 -3.1804507 -0.17763419 433.08677 + 156 0 -3.1811921 0 -3.1804771 -0.17272768 433.95891 +Loop time of 0.050761 on 1 procs for 82 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241291014 -3.18047400548 -3.18047707458 + Force two-norm initial, final = 1731.02 0.522006 + Force max component initial, final = 1265.65 0.163418 + Final line search alpha, max atom move = 0.00298294 0.000487467 + Iterations, force evaluations = 82 418 + +Pair time (%) = 0.0383368 (75.5241) +Neigh time (%) = 0.00255942 (5.04211) +Comm time (%) = 0.000461578 (0.909317) +Outpt time (%) = 0.00308037 (6.06838) +Other time (%) = 0.00632286 (12.4561) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3590 ave 3590 max 3590 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3590 +Ave neighs/atom = 8.54762 +Neighbor list builds = 24 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.5 0 6.0 +fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 156 0 -3.1811921 0 -0.18185886 -0.17245392 434.6478 + 160 0 -3.0132059 0 -2.1460246 1.2550302 434.64724 + 170 0 -3.0137792 0 -2.9636783 1.6528322 434.64063 + 180 0 -3.0743259 0 -3.0588429 1.3080533 434.60386 + 190 0 -3.0950888 0 -3.0847726 1.180783 434.74413 + 200 0 -3.1004681 0 -3.0919512 1.1557783 434.83863 + 210 0 -3.1023546 0 -3.0946252 1.2001339 432.54115 + 220 0 -3.1026809 0 -3.0951731 1.2181969 432.54115 + 230 0 -3.1038605 0 -3.0963027 1.2945176 431.63227 + 240 0 -3.1039956 0 -3.0965499 1.310294 431.25237 + 250 0 -3.1041599 0 -3.0968021 1.3296476 432.71979 + 251 0 -3.1041297 0 -3.0968045 1.3346958 431.22872 +Loop time of 0.0553658 on 1 procs for 95 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.181858864004 -3.09680212193 -3.09680447766 + Force two-norm initial, final = 1765.16 0.902559 + Force max component initial, final = 924.657 0.24895 + Final line search alpha, max atom move = 0.00129143 0.0003215 + Iterations, force evaluations = 95 443 + +Pair time (%) = 0.0411718 (74.3632) +Neigh time (%) = 0.00282073 (5.09472) +Comm time (%) = 0.000554085 (1.00077) +Outpt time (%) = 0.0038321 (6.92142) +Other time (%) = 0.00698709 (12.6199) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3652 ave 3652 max 3652 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3652 +Ave neighs/atom = 8.69524 +Neighbor list builds = 26 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.0 0 6.0 +fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 251 0 -3.1041297 0 2.0179509 1.3331076 431.74246 + 260 0 -2.4519149 0 -2.2477274 6.6083811 432.289 + 270 0 -2.8311972 0 -2.7410091 4.0667972 439.44435 + 280 0 -2.9064388 0 -2.8740571 3.5711821 443.61256 + 290 0 -2.9442479 0 -2.9277565 3.2265202 448.51793 + 300 0 -2.9590906 0 -2.9459633 3.1004821 452.45083 + 310 0 -2.9633194 0 -2.9509764 3.0506152 453.58916 + 320 0 -2.9656103 0 -2.9548573 3.0261904 453.95834 + 328 0 -2.9669235 0 -2.9563046 3.008729 453.95834 +Loop time of 0.0352268 on 1 procs for 77 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.0179508962 -2.95630432347 -2.95630458026 + Force two-norm initial, final = 2330.77 8.17726 + Force max component initial, final = 1037.35 1.89183 + Final line search alpha, max atom move = 1.61036e-06 3.04651e-06 + Iterations, force evaluations = 77 268 + +Pair time (%) = 0.0257685 (73.1503) +Neigh time (%) = 0.00191307 (5.43072) +Comm time (%) = 0.000335932 (0.953625) +Outpt time (%) = 0.00268078 (7.61005) +Other time (%) = 0.00452852 (12.8553) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 111 ave 111 max 111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3865 ave 3865 max 3865 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3865 +Ave neighs/atom = 9.20238 +Neighbor list builds = 17 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.4 0 6.0 +fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 328 0 -2.9669235 0 7.5568154 3.0093541 453.86405 + 330 0 -2.7876408 0 4.0929345 4.3904808 453.51058 + 340 0 -2.2554147 0 -1.8086972 8.9255431 452.26883 + 350 0 -2.5599367 0 -2.4765088 7.0889392 454.95321 + 360 0 -2.708787 0 -2.6627879 6.0591926 454.89369 + 370 0 -2.751066 0 -2.7115599 5.7322256 455.39303 + 380 0 -2.7670072 0 -2.732598 5.5174796 457.45078 + 390 0 -2.7837505 0 -2.7575583 5.287488 460.89613 + 400 0 -2.8496447 0 -2.8327475 4.6744698 465.68651 + 410 0 -2.8950235 0 -2.8846868 4.3330565 466.43586 + 420 0 -2.931656 0 -2.9211571 4.012274 467.72774 + 430 0 -2.9439208 0 -2.9333319 3.879408 468.74511 + 440 0 -2.9490042 0 -2.9392223 3.7981242 469.94173 + 450 0 -2.9671462 0 -2.9593828 3.5669612 473.90143 + 460 0 -2.9790249 0 -2.9714639 3.4729198 475.09937 + 470 0 -2.9841414 0 -2.9765515 3.4091179 476.63384 + 480 0 -2.9908553 0 -2.9840059 3.3524674 477.60218 + 490 0 -2.9932915 0 -2.9866901 3.2209929 480.5305 + 500 0 -2.9943854 0 -2.9875383 3.1955071 480.5305 + 510 0 -2.9952148 0 -2.9880037 3.1698354 480.5305 + 517 0 -2.9952859 0 -2.9880707 3.1663812 480.5305 +Loop time of 0.0913372 on 1 procs for 189 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.55681544322 -2.98806903 -2.98807070853 + Force two-norm initial, final = 3597.73 1.65251 + Force max component initial, final = 1510.6 0.260453 + Final line search alpha, max atom move = 0.000217837 5.67363e-05 + Iterations, force evaluations = 189 705 + +Pair time (%) = 0.0679402 (74.384) +Neigh time (%) = 0.0040462 (4.42996) +Comm time (%) = 0.00089097 (0.975474) +Outpt time (%) = 0.0072484 (7.93587) +Other time (%) = 0.0112114 (12.2747) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 115 ave 115 max 115 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3735 ave 3735 max 3735 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3735 +Ave neighs/atom = 8.89286 +Neighbor list builds = 35 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.2 0 6.0 +fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74082 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 517 0 -2.9952859 0 -2.4853146 3.1725652 479.59385 + 520 0 -2.9198 0 -2.7938547 3.8651798 479.59991 + 530 0 -2.914821 0 -2.8819122 4.0567315 479.50228 + 540 0 -2.9117576 0 -2.8945547 4.1585549 479.05261 + 550 0 -2.9145342 0 -2.8968377 4.1285617 479.54524 + 560 0 -2.9216524 0 -2.9064011 4.094412 479.31375 + 570 0 -2.932897 0 -2.9173028 4.0230624 479.29658 + 580 0 -2.9354268 0 -2.920867 4.0170383 478.94399 + 590 0 -2.937095 0 -2.9221659 4.0054303 479.27795 + 600 0 -2.9380766 0 -2.923016 4.001867 479.8173 + 610 0 -2.9388105 0 -2.9239198 4.0019078 480.98557 + 620 0 -2.9388078 0 -2.9241639 3.9989421 481.07316 + 630 0 -2.9389523 0 -2.9243365 4.0118887 479.60846 + 640 0 -2.9389486 0 -2.9244942 3.9965251 481.89847 + 647 0 -2.9390355 0 -2.9245617 4.0040398 480.57245 +Loop time of 0.0892859 on 1 procs for 130 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.48531461147 -2.92455912822 -2.92456171264 + Force two-norm initial, final = 487.558 0.783854 + Force max component initial, final = 232.369 0.142477 + Final line search alpha, max atom move = 0.000879757 0.000125345 + Iterations, force evaluations = 130 703 + +Pair time (%) = 0.068279 (76.4724) +Neigh time (%) = 0.00469089 (5.25378) +Comm time (%) = 0.000895262 (1.00269) +Outpt time (%) = 0.00496078 (5.55606) +Other time (%) = 0.0104599 (11.7151) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 114 ave 114 max 114 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3922 ave 3922 max 3922 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3922 +Ave neighs/atom = 9.3381 +Neighbor list builds = 41 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.0 0 6.0 +fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74082 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 647 0 -2.9390355 0 -2.2881675 4.004627 480.50198 + 650 0 -2.8179859 0 -2.6482515 5.0256592 480.50335 + 660 0 -2.816781 0 -2.7646371 5.2249994 480.47728 + 670 0 -2.8136395 0 -2.7841907 5.3222105 479.85834 + 680 0 -2.8198172 0 -2.790435 5.2808396 480.19766 + 690 0 -2.8223412 0 -2.7932491 5.3024888 478.66784 + 700 0 -2.822621 0 -2.7942434 5.296465 479.60866 + 710 0 -2.8227778 0 -2.7959249 5.3042755 479.89149 + 720 0 -2.8247184 0 -2.8014216 5.2239378 485.98615 + 730 0 -2.8282652 0 -2.8044889 5.1538112 487.69349 + 740 0 -2.8300796 0 -2.8088105 5.0797415 490.56397 + 750 0 -2.8330076 0 -2.8115118 5.0273392 490.56397 + 760 0 -2.8428407 0 -2.8208753 4.8380767 496.43781 + 770 0 -2.8532495 0 -2.8317146 4.7355181 498.18312 + 780 0 -2.8577608 0 -2.8359443 4.6826343 499.33933 + 790 0 -2.8613609 0 -2.8396361 4.6517266 497.55084 + 800 0 -2.8652079 0 -2.8432245 4.5853809 499.07467 + 810 0 -2.87249 0 -2.849878 4.5097768 498.3913 + 820 0 -2.8761105 0 -2.8534683 4.4503024 498.27677 + 830 0 -2.8779811 0 -2.8560281 4.425496 498.32955 + 840 0 -2.8817086 0 -2.8605554 4.3476382 499.26253 + 850 0 -2.8846306 0 -2.8640867 4.2891586 499.70114 + 860 0 -2.8891911 0 -2.8698441 4.2003836 499.39278 + 866 0 -2.8894083 0 -2.870152 4.2061476 498.42046 +Loop time of 0.125655 on 1 procs for 219 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.28816747895 -2.87014946015 -2.87015196056 + Force two-norm initial, final = 540.634 3.99773 + Force max component initial, final = 239.896 0.750875 + Final line search alpha, max atom move = 6.43213e-05 4.82973e-05 + Iterations, force evaluations = 219 962 + +Pair time (%) = 0.0958545 (76.2839) +Neigh time (%) = 0.00576615 (4.58888) +Comm time (%) = 0.00116706 (0.928781) +Outpt time (%) = 0.0083425 (6.63922) +Other time (%) = 0.0145247 (11.5592) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 112 ave 112 max 112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3989 ave 3989 max 3989 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3989 +Ave neighs/atom = 9.49762 +Neighbor list builds = 49 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.9Jan12.linux.4 b/examples/indent/log.indent.min.9Jan12.linux.4 new file mode 100644 index 0000000000..21dd1291c6 --- /dev/null +++ b/examples/indent/log.indent.min.9Jan12.linux.4 @@ -0,0 +1,386 @@ +LAMMPS (10 Jan 2012) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +dump 1 all atom 10 dump.indent +dump_modify 1 scale no + +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74738 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 + 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 + 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 + 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 + 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 + 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 + 60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833 + 70 0 -3.190782 0 -3.190782 -0.75177926 435.53833 + 74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833 +Loop time of 0.0206316 on 4 procs for 74 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.17275755126 -3.19084058192 -3.19084306553 + Force two-norm initial, final = 6.74302 0.560405 + Force max component initial, final = 1.46877 0.0658777 + Final line search alpha, max atom move = 0.00643452 0.000423891 + Iterations, force evaluations = 74 411 + +Pair time (%) = 0.00988287 (47.9017) +Neigh time (%) = 0.000116825 (0.566245) +Comm time (%) = 0.00376642 (18.2556) +Outpt time (%) = 0.00290936 (14.1015) +Other time (%) = 0.00395608 (19.1749) + +Nlocal: 105 ave 110 max 99 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 84 ave 90 max 79 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 895 ave 909 max 887 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 4 +Dangerous builds = 0 + +variable k equal 5000.0/xlat +variable k1 equal 1000.0/xlat + +fix 4 all indent $k sphere 10 13.0 0 6.0 +fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74738 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253 + 80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257 + 90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564 + 100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732 + 110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859 + 120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284 + 130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509 + 140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453 + 150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389 + 154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389 +Loop time of 0.024414 on 4 procs for 80 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241374146 -3.18054712963 -3.18054912974 + Force two-norm initial, final = 1731.02 0.603655 + Force max component initial, final = 1265.65 0.194416 + Final line search alpha, max atom move = 0.00540441 0.0010507 + Iterations, force evaluations = 80 406 + +Pair time (%) = 0.00969785 (39.7225) +Neigh time (%) = 0.000582635 (2.38648) +Comm time (%) = 0.00488079 (19.9917) +Outpt time (%) = 0.00335246 (13.7317) +Other time (%) = 0.00590026 (24.1675) + +Nlocal: 105 ave 111 max 100 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 85.5 ave 89 max 81 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 897.5 ave 1001 max 804 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3590 +Ave neighs/atom = 8.54762 +Neighbor list builds = 20 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.5 0 6.0 +fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74738 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378 + 160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743 + 170 0 -3.0234014 0 -2.994039 1.6447519 434.36678 + 180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441 + 190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434 + 200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021 + 210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523 + 220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082 + 230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861 + 240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375 + 250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789 + 260 0 -3.1041223 0 -3.0970712 1.386564 430.92355 + 262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763 +Loop time of 0.032465 on 4 procs for 108 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.198469207811 -3.09707484463 -3.09707619592 + Force two-norm initial, final = 1759.88 0.734387 + Force max component initial, final = 924.476 0.262782 + Final line search alpha, max atom move = 0.00390625 0.00102649 + Iterations, force evaluations = 108 532 + +Pair time (%) = 0.0128388 (39.5466) +Neigh time (%) = 0.00085789 (2.64251) +Comm time (%) = 0.00652206 (20.0895) +Outpt time (%) = 0.00459975 (14.1683) +Other time (%) = 0.0076465 (23.5531) + +Nlocal: 105 ave 111 max 100 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 94 ave 96 max 93 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 916.25 ave 1004 max 830 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3665 +Ave neighs/atom = 8.72619 +Neighbor list builds = 29 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.0 0 6.0 +fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74738 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 262 0 -3.1041329 0 1.9882182 1.3862425 431.01668 + 270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485 + 280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864 + 290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509 + 300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569 + 310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484 + 320 0 -2.9634122 0 -2.950379 3.1003819 452.48876 + 330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624 + 340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624 + 350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899 + 360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283 + 370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897 + 380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199 + 390 0 -3.093661 0 -3.0898261 1.3095249 470.06302 + 400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629 + 410 0 -3.1132635 0 -3.1105323 1.0773999 469.945 + 418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946 +Loop time of 0.0366988 on 4 procs for 156 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 1.98821816295 -3.11233083453 -3.11233344792 + Force two-norm initial, final = 2323.34 6.44773 + Force max component initial, final = 1036.14 3.71983 + Final line search alpha, max atom move = 2.56426e-05 9.5386e-05 + Iterations, force evaluations = 156 527 + +Pair time (%) = 0.0129628 (35.322) +Neigh time (%) = 0.00114769 (3.12731) +Comm time (%) = 0.00773114 (21.0665) +Outpt time (%) = 0.00628912 (17.1371) +Other time (%) = 0.00856811 (23.3471) + +Nlocal: 105 ave 119 max 88 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 89 ave 94 max 81 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 901.25 ave 1077 max 709 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3605 +Ave neighs/atom = 8.58333 +Neighbor list builds = 38 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.4 0 6.0 +fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74738 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 418 0 -3.1149693 0 3.9695775 1.0398804 471.06117 + 420 0 -3.0639124 0 1.5556717 1.5540598 470.92114 + 430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088 + 440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741 + 450 0 -2.9194372 0 -2.8988557 3.452036 479.04769 + 460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479 + 470 0 -2.966952 0 -2.9520341 2.898389 487.89422 + 480 0 -2.9765545 0 -2.964481 2.6876987 489.82166 + 490 0 -2.9800876 0 -2.970126 2.6458351 491.68343 + 500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842 + 510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069 + 520 0 -3.0447086 0 -3.0397584 1.911385 496.66926 + 530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855 + 540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534 + 550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311 + 560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497 + 570 0 -3.0754999 0 -3.068936 1.5508329 495.84223 + 580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288 + 589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469 +Loop time of 0.044094 on 4 procs for 171 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 3.96957753316 -3.07297035788 -3.07297073814 + Force two-norm initial, final = 2831.94 1.62478 + Force max component initial, final = 1369.84 0.405516 + Final line search alpha, max atom move = 6.02041e-05 2.44137e-05 + Iterations, force evaluations = 171 578 + +Pair time (%) = 0.0140276 (31.8129) +Neigh time (%) = 0.001252 (2.83938) +Comm time (%) = 0.0106812 (24.2237) +Outpt time (%) = 0.00707901 (16.0543) +Other time (%) = 0.0110542 (25.0696) + +Nlocal: 105 ave 124 max 88 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 96 ave 106 max 87 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 906.75 ave 1112 max 701 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3627 +Ave neighs/atom = 8.63571 +Neighbor list builds = 42 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.2 0 6.0 +fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74743 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009 + 590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009 + 600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053 + 610 0 -3.0044844 0 -2.9857066 2.376008 497.00209 + 620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141 + 630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198 + 640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329 + 650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836 +Loop time of 0.0185835 on 4 procs for 61 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.56456488251 -3.00351081845 -3.0035124756 + Force two-norm initial, final = 485.265 2.93819 + Force max component initial, final = 232.267 0.739278 + Final line search alpha, max atom move = 6.69976e-05 4.95299e-05 + Iterations, force evaluations = 61 252 + +Pair time (%) = 0.00620061 (33.3662) +Neigh time (%) = 0.000388563 (2.0909) +Comm time (%) = 0.00460953 (24.8043) +Outpt time (%) = 0.00249505 (13.4261) +Other time (%) = 0.00488979 (26.3125) + +Nlocal: 105 ave 122 max 88 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 98.5 ave 108 max 88 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 949 ave 1171 max 711 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3796 +Ave neighs/atom = 9.0381 +Neighbor list builds = 13 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.0 0 6.0 +fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) +Memory usage per processor = 2.74743 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561 + 660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613 + 670 0 -2.9005277 0 -2.863283 3.5344449 495.86556 + 680 0 -2.9028036 0 -2.874857 3.5600205 495.73432 + 690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432 + 695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978 +Loop time of 0.0143149 on 4 procs for 45 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.36480087899 -2.88145342509 -2.88145356187 + Force two-norm initial, final = 544.106 3.08132 + Force max component initial, final = 243.974 0.504739 + Final line search alpha, max atom move = 6.0444e-06 3.05084e-06 + Iterations, force evaluations = 45 198 + +Pair time (%) = 0.00502551 (35.1068) +Neigh time (%) = 0.00018084 (1.2633) +Comm time (%) = 0.00382853 (26.7451) +Outpt time (%) = 0.00163871 (11.4476) +Other time (%) = 0.00364131 (25.4372) + +Nlocal: 105 ave 125 max 85 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 98 ave 110 max 86 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 992.75 ave 1273 max 709 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3971 +Ave neighs/atom = 9.45476 +Neighbor list builds = 6 +Dangerous builds = 0 diff --git a/examples/meam/log.meam.9Jan12.linux.1 b/examples/meam/log.meam.9Jan12.linux.1 new file mode 100644 index 0000000000..2fa377f594 --- /dev/null +++ b/examples/meam/log.meam.9Jan12.linux.1 @@ -0,0 +1,60 @@ +LAMMPS (10 Jan 2012) +# Test of MEAM potential for SiC system + +units metal +boundary p p p + +atom_style atomic + +read_data data.meam + orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) + 1 by 1 by 1 MPI processor grid + 128 atoms + +pair_style meam +pair_coeff * * library.meam Si C SiC.meam Si C + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +dump 1 all atom 10 dump.meam + +run 100 +Memory usage per processor = 5.10825 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -636.38121 0 -636.38121 -76571.819 + 10 1807.8862 -666.21959 0 -636.54126 -150571.49 + 20 1932.4467 -668.2581 0 -636.53498 -120223.52 + 30 1951.3652 -668.58139 0 -636.54771 -100508.4 + 40 2172.5974 -672.22715 0 -636.5617 -110753.34 + 50 2056.9149 -670.33108 0 -636.56468 -105418.07 + 60 1947.9564 -668.52788 0 -636.55015 -111413.04 + 70 1994.7712 -669.28849 0 -636.54225 -109645.76 + 80 2126.0903 -671.43755 0 -636.53557 -97475.831 + 90 2065.755 -670.4349 0 -636.52338 -95858.837 + 100 2051.4553 -670.20799 0 -636.53122 -107068.9 +Loop time of 0.0790551 on 1 procs for 100 steps with 128 atoms + +Pair time (%) = 0.0747664 (94.5751) +Neigh time (%) = 0.00214291 (2.71065) +Comm time (%) = 0.000567198 (0.717472) +Outpt time (%) = 0.0012064 (1.52602) +Other time (%) = 0.000372171 (0.470775) + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 543 ave 543 max 543 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1526 ave 1526 max 1526 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3052 ave 3052 max 3052 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3052 +Ave neighs/atom = 23.8438 +Neighbor list builds = 10 +Dangerous builds = 10 diff --git a/examples/meam/log.meam.9Jan12.linux.4 b/examples/meam/log.meam.9Jan12.linux.4 new file mode 100644 index 0000000000..ab83296751 --- /dev/null +++ b/examples/meam/log.meam.9Jan12.linux.4 @@ -0,0 +1,60 @@ +LAMMPS (10 Jan 2012) +# Test of MEAM potential for SiC system + +units metal +boundary p p p + +atom_style atomic + +read_data data.meam + orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) + 1 by 2 by 2 MPI processor grid + 128 atoms + +pair_style meam +pair_coeff * * library.meam Si C SiC.meam Si C + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +dump 1 all atom 10 dump.meam + +run 100 +Memory usage per processor = 4.99306 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -636.38121 0 -636.38121 -76571.819 + 10 1807.8862 -666.21959 0 -636.54126 -150571.49 + 20 1932.4467 -668.2581 0 -636.53498 -120223.52 + 30 1951.3652 -668.58139 0 -636.54771 -100508.4 + 40 2172.5974 -672.22715 0 -636.5617 -110753.34 + 50 2056.9149 -670.33108 0 -636.56468 -105418.07 + 60 1947.9564 -668.52788 0 -636.55015 -111413.04 + 70 1994.7712 -669.28849 0 -636.54225 -109645.76 + 80 2126.0903 -671.43755 0 -636.53557 -97475.831 + 90 2065.755 -670.4349 0 -636.52338 -95858.837 + 100 2051.4553 -670.20799 0 -636.53122 -107068.9 +Loop time of 0.03332 on 4 procs for 100 steps with 128 atoms + +Pair time (%) = 0.0281992 (84.6316) +Neigh time (%) = 0.000612736 (1.83895) +Comm time (%) = 0.00279725 (8.39511) +Outpt time (%) = 0.00148147 (4.44621) +Other time (%) = 0.000229299 (0.688174) + +Nlocal: 32 ave 36 max 30 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 293.75 ave 305 max 285 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 381.5 ave 413 max 334 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +FullNghs: 763 ave 866 max 678 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 3052 +Ave neighs/atom = 23.8438 +Neighbor list builds = 10 +Dangerous builds = 10 diff --git a/examples/meam/log.meam.shear.9Jan12.linux.1 b/examples/meam/log.meam.shear.9Jan12.linux.1 new file mode 100644 index 0000000000..74bd27ef5e --- /dev/null +++ b/examples/meam/log.meam.shear.9Jan12.linux.1 @@ -0,0 +1,165 @@ +LAMMPS (10 Jan 2012) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 1 by 1 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style meam +pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +timestep 0.001 +run 100 +Memory usage per processor = 6.77655 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 + 25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346 + 50 300 -8149.7654 0 -8096.1353 10637.302 19676.681 + 75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029 + 100 300 -8173.6884 0 -8120.0584 5954.839 19878.848 +Loop time of 1.46607 on 1 procs for 100 steps with 1912 atoms + +Pair time (%) = 1.44517 (98.5743) +Neigh time (%) = 0.0143578 (0.979338) +Comm time (%) = 0.00156951 (0.107055) +Outpt time (%) = 6.38962e-05 (0.00435832) +Other time (%) = 0.00490999 (0.334908) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1672 ave 1672 max 1672 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 23806 ave 23806 max 23806 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 47612 ave 47612 max 47612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 47612 +Ave neighs/atom = 24.9017 +Neighbor list builds = 5 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 100 dump.meam +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +reset_timestep 0 +run 3000 +Memory usage per processor = 6.95314 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 + 100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778 + 200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427 + 300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875 + 400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391 + 500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64 + 600 300 -8158.55 0 -8122.8096 1555.8342 20272.069 + 700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656 + 800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876 + 900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103 + 1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117 + 1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68 + 1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916 + 1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364 + 1400 300 -8046.7607 0 -8011.0202 10976.596 21230.714 + 1500 300 -8041.3546 0 -8005.6141 11944.043 21366.268 + 1600 309.60321 -8035.2271 0 -7998.3426 11344.414 21522.036 + 1700 300 -8029.1687 0 -7993.4283 11303.058 21627.405 + 1800 300 -8034.2245 0 -7998.4841 9635.5534 21728.966 + 1900 307.86145 -8037.1072 0 -8000.4302 6167.8738 21849.865 + 2000 307.81899 -8029.9421 0 -7993.2701 3170.0159 22004.862 + 2100 300 -8032.7539 0 -7997.0135 1311.0313 22098.991 + 2200 300 -8042.5128 0 -8006.7724 1644.7181 22223.554 + 2300 309.60919 -8041.3003 0 -8004.415 3447.4419 22344.453 + 2400 303.51436 -8036.8571 0 -8000.698 5476.9727 22461.689 + 2500 309.82464 -8036.3148 0 -7999.4039 6946.3833 22589.915 + 2600 308.45257 -8038.9157 0 -8002.1683 9164.9017 22713.257 + 2700 306.90752 -8041.0584 0 -8004.495 8144.5283 22836.599 + 2800 308.64671 -8042.8933 0 -8006.1228 8314.2343 22957.498 + 2900 300 -8044.2363 0 -8008.4959 6534.6291 23077.176 + 3000 308.55125 -8045.1049 0 -8008.3457 2319.2124 23193.191 +Loop time of 46.7216 on 1 procs for 3000 steps with 1912 atoms + +Pair time (%) = 45.8546 (98.1444) +Neigh time (%) = 0.622606 (1.33259) +Comm time (%) = 0.0498846 (0.10677) +Outpt time (%) = 0.0463471 (0.0991986) +Other time (%) = 0.148106 (0.316996) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1658 ave 1658 max 1658 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 23394 ave 23394 max 23394 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 46788 ave 46788 max 46788 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 46788 +Ave neighs/atom = 24.4707 +Neighbor list builds = 222 +Dangerous builds = 0 diff --git a/examples/meam/log.meam.shear.9Jan12.linux.4 b/examples/meam/log.meam.shear.9Jan12.linux.4 new file mode 100644 index 0000000000..8787721f0b --- /dev/null +++ b/examples/meam/log.meam.shear.9Jan12.linux.4 @@ -0,0 +1,165 @@ +LAMMPS (10 Jan 2012) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 2 by 2 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style meam +pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +timestep 0.001 +run 100 +Memory usage per processor = 5.96949 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 + 25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346 + 50 300 -8152.0635 0 -8098.4335 10060.658 19678.279 + 75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8 + 100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128 +Loop time of 0.400293 on 4 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.387236 (96.7382) +Neigh time (%) = 0.00367391 (0.917806) +Comm time (%) = 0.00746405 (1.86465) +Outpt time (%) = 9.32813e-05 (0.0233033) +Other time (%) = 0.00182539 (0.456014) + +Nlocal: 478 ave 486 max 469 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 809 ave 818 max 801 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 5932.75 ave 6076 max 5807 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +FullNghs: 11865.5 ave 12111 max 11653 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 47462 +Ave neighs/atom = 24.8232 +Neighbor list builds = 5 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 100 dump.meam +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +reset_timestep 0 +run 3000 +Memory usage per processor = 6.01016 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244 + 100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951 + 200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719 + 300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185 + 400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166 + 500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497 + 600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368 + 700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159 + 800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203 + 900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103 + 1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108 + 1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68 + 1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907 + 1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912 + 1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599 + 1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383 + 1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167 + 1700 300 -8021.6093 0 -7985.8689 13720.956 21608.067 + 1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745 + 1900 300 -8014.5801 0 -7978.8396 6968.6386 21849.865 + 2000 300 -8026.6571 0 -7990.9167 3269.4443 21974.428 + 2100 300 -8033.1013 0 -7997.3609 1537.4207 22102.655 + 2200 307.36281 -8028.6497 0 -7992.0321 3817.5435 22222.333 + 2300 300 -8027.913 0 -7992.1726 3488.2549 22348.117 + 2400 300 -8035.0837 0 -7999.3433 2982.0314 22465.353 + 2500 304.59101 -8038.8331 0 -8002.5457 1690.5828 22581.367 + 2600 300 -8038.555 0 -8002.8146 1526.8827 22699.824 + 2700 300 -8040.1447 0 -8004.4043 736.6537 22824.387 + 2800 308.16594 -8041.4384 0 -8004.7252 -602.64831 22948.95 + 2900 300 -8038.5929 0 -8002.8524 -884.13202 23067.406 + 3000 300 -8037.9149 0 -8002.1744 -1850.8904 23201.739 +Loop time of 13.031 on 4 procs for 3000 steps with 1912 atoms + +Pair time (%) = 12.489 (95.8408) +Neigh time (%) = 0.16103 (1.23574) +Comm time (%) = 0.275773 (2.11628) +Outpt time (%) = 0.049704 (0.381428) +Other time (%) = 0.0554834 (0.425779) + +Nlocal: 478 ave 511 max 445 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 789 ave 828 max 753 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 5745.75 ave 6118 max 5418 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +FullNghs: 11491.5 ave 12238 max 10833 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 45966 +Ave neighs/atom = 24.0408 +Neighbor list builds = 222 +Dangerous builds = 0 diff --git a/examples/melt/log.melt.9Jan12.linux.1 b/examples/melt/log.melt.9Jan12.linux.1 new file mode 100644 index 0000000000..0213532450 --- /dev/null +++ b/examples/melt/log.melt.9Jan12.linux.1 @@ -0,0 +1,57 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +dump id all atom 50 dump.melt + +thermo 50 +run 250 +Memory usage per processor = 2.35378 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 + 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 + 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 + 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 + 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 +Loop time of 0.734027 on 1 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.608454 (82.8925) +Neigh time (%) = 0.0777593 (10.5935) +Comm time (%) = 0.0137377 (1.87155) +Outpt time (%) = 0.0153244 (2.08771) +Other time (%) = 0.0187521 (2.55469) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5499 ave 5499 max 5499 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 151513 ave 151513 max 151513 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 151513 +Ave neighs/atom = 37.8783 +Neighbor list builds = 12 +Dangerous builds = 0 diff --git a/examples/melt/log.melt.9Jan12.linux.4 b/examples/melt/log.melt.9Jan12.linux.4 new file mode 100644 index 0000000000..a1dfe7fcae --- /dev/null +++ b/examples/melt/log.melt.9Jan12.linux.4 @@ -0,0 +1,57 @@ +LAMMPS (10 Jan 2012) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +dump id all atom 50 dump.melt + +thermo 50 +run 250 +Memory usage per processor = 1.88302 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 + 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 + 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 + 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 + 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 +Loop time of 0.233054 on 4 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.160472 (68.8563) +Neigh time (%) = 0.0206246 (8.84973) +Comm time (%) = 0.0306477 (13.1505) +Outpt time (%) = 0.0157282 (6.74875) +Other time (%) = 0.00558102 (2.39473) + +Nlocal: 1000 ave 1010 max 982 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2703.75 ave 2713 max 2689 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 37915.5 ave 39239 max 36193 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 151662 +Ave neighs/atom = 37.9155 +Neighbor list builds = 12 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.9Jan12.linux.1 b/examples/micelle/log.micelle.9Jan12.linux.1 new file mode 100644 index 0000000000..f06b995d36 --- /dev/null +++ b/examples/micelle/log.micelle.9Jan12.linux.1 @@ -0,0 +1,205 @@ +LAMMPS (10 Jan 2012) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 1 by 1 by 1 MPI processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 2.47141 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.163739 on 1 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.104032 (63.5352) +Bond time (%) = 0.00943089 (5.75971) +Neigh time (%) = 0.0185628 (11.3368) +Comm time (%) = 0.00374722 (2.28854) +Outpt time (%) = 0.000244856 (0.14954) +Other time (%) = 0.0277214 (16.9302) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 195 ave 195 max 195 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3136 ave 3136 max 3136 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 +dump 1 all atom 500 dump.micelle + +reset_timestep 0 +run 60000 +Memory usage per processor = 2.62399 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727748 0.058613381 -1.4645364 1.9980607 + 2000 0.45568658 -2.0037656 0.074778215 -1.4736806 1.6979005 + 3000 0.43671047 -2.0101721 0.066612232 -1.5072134 1.3631017 + 4000 0.45419638 -2.0139494 0.064399825 -1.4957317 1.3952686 + 5000 0.45368357 -2.0268297 0.065024202 -1.5085 1.3128018 + 6000 0.44241657 -2.0508715 0.065291859 -1.5435318 1.1631984 + 7000 0.44036478 -2.0343729 0.066010146 -1.5283649 1.3395296 + 8000 0.45870389 -2.0491085 0.064635438 -1.5261514 1.1153148 + 9000 0.45 -2.0737557 0.070248782 -1.5538819 1.0579445 + 10000 0.46139552 -2.0614311 0.054305268 -1.5461148 1.040611 + 11000 0.44754946 -2.0536429 0.0571427 -1.5493237 1.170479 + 12000 0.43858048 -2.0504687 0.061823314 -1.5504304 1.2423332 + 13000 0.46060343 -2.0809383 0.062536551 -1.5581822 0.99462586 + 14000 0.46550804 -2.068068 0.059087308 -1.5438606 1.0492141 + 15000 0.4579624 -2.0768414 0.064313259 -1.5549474 0.83362407 + 16000 0.44360024 -2.0691464 0.065649722 -1.5602661 1.1220055 + 17000 0.44503208 -2.09618 0.063717133 -1.5878016 0.98900539 + 18000 0.461234 -2.0784927 0.057483485 -1.5601596 0.80401226 + 19000 0.44546608 -2.090735 0.061518829 -1.5841213 0.76355309 + 20000 0.44633986 -2.0927653 0.062315089 -1.5844823 0.83608229 + 21000 0.450372 -2.0755249 0.053057162 -1.5724711 0.86811182 + 22000 0.44345039 -2.0858484 0.061536473 -1.5812311 0.92966531 + 23000 0.45 -2.063928 0.055870989 -1.558432 1.0935065 + 24000 0.45329768 -2.0734293 0.060520515 -1.5599888 1.0461956 + 25000 0.45681319 -2.0872139 0.067350615 -1.5634308 0.85836474 + 26000 0.44583013 -2.0743622 0.059876855 -1.5690267 0.97050732 + 27000 0.44808108 -2.0876059 0.070652406 -1.5692458 0.86892607 + 28000 0.44385833 -2.0962374 0.060999392 -1.5917496 0.72973926 + 29000 0.44956166 -2.0991557 0.063446674 -1.586522 0.69730962 + 30000 0.45705136 -2.1080785 0.063316064 -1.588092 0.67479754 + 31000 0.46482099 -2.0970514 0.05740009 -1.5752176 0.81521862 + 32000 0.45364967 -2.0971667 0.052600611 -1.5912945 0.78898109 + 33000 0.45385702 -2.0887209 0.054779495 -1.5804626 0.91662113 + 34000 0.43708562 -2.0882541 0.065272457 -1.5862602 0.74846999 + 35000 0.46011213 -2.105422 0.06543394 -1.5802594 0.79254265 + 36000 0.43836246 -2.1030463 0.055383361 -1.6096658 0.81971531 + 37000 0.44491302 -2.1165092 0.061213159 -1.6107538 0.72827756 + 38000 0.44411182 -2.0967838 0.07024247 -1.5827996 0.62405192 + 39000 0.4652381 -2.1072257 0.060295721 -1.5820796 0.72242433 + 40000 0.4330116 -2.0975339 0.052804789 -1.6120784 0.88172486 + 41000 0.46563679 -2.1136635 0.056632893 -1.5917818 0.76149098 + 42000 0.43103564 -2.0993028 0.065196562 -1.6034298 0.61042397 + 43000 0.44462993 -2.1079126 0.05608375 -1.6075695 0.73672778 + 44000 0.45425384 -2.1223201 0.060482945 -1.6079619 0.71258088 + 45000 0.44110675 -2.1200786 0.061448277 -1.6178912 0.74411683 + 46000 0.4378992 -2.1108872 0.059602813 -1.6137501 0.72798368 + 47000 0.44583384 -2.1069635 0.0600688 -1.6014324 0.72077491 + 48000 0.44302348 -2.1081347 0.057510566 -1.6079698 0.8069197 + 49000 0.44419128 -2.1181433 0.063504044 -1.6108181 0.67517074 + 50000 0.45390413 -2.1092822 0.059857025 -1.5958993 0.62284507 + 51000 0.44109908 -2.0904088 0.069414676 -1.5802627 0.90667788 + 52000 0.44966512 -2.1139717 0.054713676 -1.6099676 0.57131384 + 53000 0.45254608 -2.1325691 0.065566583 -1.6148336 0.65040311 + 54000 0.45399241 -2.1211047 0.064668702 -1.6028219 0.6967839 + 55000 0.45065271 -2.1197256 0.059831839 -1.6096166 0.72432124 + 56000 0.44944902 -2.1127808 0.066363238 -1.5973431 0.74175523 + 57000 0.46434143 -2.1326736 0.058493135 -1.6102259 0.63248335 + 58000 0.45747759 -2.1262076 0.063397292 -1.605714 0.50174168 + 59000 0.46484128 -2.1322565 0.059584755 -1.6082178 0.56928364 + 60000 0.46462811 -2.1338631 0.062672867 -1.6069493 0.66404612 +Loop time of 13.6587 on 1 procs for 60000 steps with 1200 atoms + +Pair time (%) = 9.19082 (67.2892) +Bond time (%) = 0.559916 (4.09934) +Neigh time (%) = 1.90328 (13.9346) +Comm time (%) = 0.3128 (2.29012) +Outpt time (%) = 0.111663 (0.817525) +Other time (%) = 1.58021 (11.5692) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 385 ave 385 max 385 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9701 ave 9701 max 9701 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9701 +Ave neighs/atom = 8.08417 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4896 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.9Jan12.linux.4 b/examples/micelle/log.micelle.9Jan12.linux.4 new file mode 100644 index 0000000000..95dd7502c5 --- /dev/null +++ b/examples/micelle/log.micelle.9Jan12.linux.4 @@ -0,0 +1,205 @@ +LAMMPS (10 Jan 2012) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 2 by 2 by 1 MPI processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 2.79445 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.0567175 on 4 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.0264016 (46.5494) +Bond time (%) = 0.00241357 (4.25543) +Neigh time (%) = 0.0048123 (8.48469) +Comm time (%) = 0.0124914 (22.0239) +Outpt time (%) = 0.000479639 (0.845663) +Other time (%) = 0.0101189 (17.8409) + +Nlocal: 300 ave 305 max 292 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 100.25 ave 108 max 93 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 784 ave 815 max 739 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 +dump 1 all atom 500 dump.micelle + +reset_timestep 0 +run 60000 +Memory usage per processor = 2.79445 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727852 0.0586182 -1.464542 1.9980664 + 2000 0.46082446 -1.977605 0.057039794 -1.4601247 1.726013 + 3000 0.45 -2.0006402 0.05562923 -1.495386 1.511225 + 4000 0.4623338 -2.0091993 0.059138048 -1.4881127 1.3542907 + 5000 0.45 -2.0395585 0.061066034 -1.5288674 1.1830193 + 6000 0.45905159 -2.0634848 0.058991931 -1.5458239 1.1082099 + 7000 0.45 -2.0508705 0.061559594 -1.5396859 1.2020831 + 8000 0.44666556 -2.0397402 0.066632486 -1.5268144 1.2612013 + 9000 0.45034184 -2.03446 0.064174681 -1.5203188 1.1644088 + 10000 0.44920732 -2.0856804 0.059525789 -1.5773216 0.93583471 + 11000 0.45896474 -2.063989 0.064678373 -1.5407284 1.0732096 + 12000 0.45848122 -2.0752398 0.061533665 -1.555607 1.0281395 + 13000 0.46738009 -2.0629007 0.067132245 -1.5287778 0.96711354 + 14000 0.44988856 -2.062354 0.062693783 -1.5501466 1.0123189 + 15000 0.45098377 -2.072531 0.051120563 -1.5708025 0.97044948 + 16000 0.45 -2.1017479 0.064909547 -1.5872134 0.90299146 + 17000 0.4552102 -2.0765865 0.056648474 -1.5651072 0.91280438 + 18000 0.44824933 -2.0828037 0.058978706 -1.5759492 0.92795752 + 19000 0.44079166 -2.0556475 0.059088524 -1.5561347 1.1454216 + 20000 0.44463382 -2.0859907 0.057486911 -1.5842405 0.92599126 + 21000 0.44406551 -2.0826296 0.056776522 -1.5821577 0.99925665 + 22000 0.44911834 -2.0711967 0.059641892 -1.5628107 0.95834342 + 23000 0.43655144 -2.0909928 0.062696368 -1.5921088 0.91119509 + 24000 0.44867934 -2.1018259 0.055592487 -1.597928 0.76348634 + 25000 0.45260844 -2.0937068 0.059149636 -1.5823259 0.89135412 + 26000 0.44898273 -2.1016995 0.066566046 -1.5865249 0.74284381 + 27000 0.43221936 -2.084773 0.062900549 -1.5900132 0.87821534 + 28000 0.46292457 -2.0965745 0.055816359 -1.5782193 0.74158202 + 29000 0.45 -2.1306418 0.063790424 -1.6172264 0.53967764 + 30000 0.44871717 -2.0907319 0.055486729 -1.586902 0.99873528 + 31000 0.46125755 -2.0755203 0.056517719 -1.5581294 0.9347469 + 32000 0.45941056 -2.0914092 0.057505763 -1.5748757 0.89468013 + 33000 0.46026614 -2.0984679 0.056646234 -1.5819391 0.80740251 + 34000 0.46916633 -2.1193229 0.054211886 -1.5963356 0.61039936 + 35000 0.43884901 -2.0922975 0.061924634 -1.5918896 0.79377862 + 36000 0.43947177 -2.0909805 0.053228588 -1.5986464 0.90484301 + 37000 0.45414812 -2.1030789 0.055686423 -1.5936228 0.87060399 + 38000 0.44280127 -2.0908535 0.058003408 -1.5904178 0.8046892 + 39000 0.45516585 -2.1008067 0.058183565 -1.5878366 0.6089312 + 40000 0.43067796 -2.0848319 0.062869447 -1.5916434 0.74412702 + 41000 0.44165418 -2.1259603 0.064019775 -1.6206544 0.6221064 + 42000 0.43982239 -2.1055547 0.064067567 -1.6020312 0.62130789 + 43000 0.46586098 -2.1382757 0.05819116 -1.6146118 0.54791918 + 44000 0.45469796 -2.1328327 0.066699087 -1.6118146 0.52752596 + 45000 0.45358824 -2.1251041 0.063138554 -1.6087553 0.64714368 + 46000 0.44191865 -2.1041137 0.059520035 -1.6030433 0.62417966 + 47000 0.45804456 -2.1075048 0.066124313 -1.5837176 0.82334648 + 48000 0.45700413 -2.1298865 0.065741607 -1.6075216 0.58174639 + 49000 0.45842123 -2.1362735 0.056849019 -1.6213852 0.51934277 + 50000 0.44239274 -2.1182037 0.053635135 -1.6225444 0.59636555 + 51000 0.45869721 -2.1176213 0.059785615 -1.5995207 0.62467419 + 52000 0.45 -2.1136347 0.062713868 -1.6012959 0.71773796 + 53000 0.44480469 -2.1070829 0.061995737 -1.6006531 0.72790523 + 54000 0.45834924 -2.1352139 0.056517736 -1.6207289 0.64257865 + 55000 0.44776128 -2.1167768 0.051321782 -1.6180669 0.52184371 + 56000 0.46087785 -2.1186123 0.059414538 -1.598704 0.72628855 + 57000 0.44514743 -2.1107461 0.062138072 -1.6038315 0.68847034 + 58000 0.44897344 -2.1218568 0.056966905 -1.6162906 0.66787759 + 59000 0.43532599 -2.1262526 0.062848971 -1.6284404 0.61398862 + 60000 0.44623012 -2.105934 0.05919675 -1.600879 0.73556885 +Loop time of 4.54773 on 4 procs for 60000 steps with 1200 atoms + +Pair time (%) = 2.35982 (51.89) +Bond time (%) = 0.144139 (3.16948) +Neigh time (%) = 0.498476 (10.961) +Comm time (%) = 0.923059 (20.2971) +Outpt time (%) = 0.0965258 (2.1225) +Other time (%) = 0.525711 (11.5599) + +Nlocal: 300 ave 320 max 287 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 218.75 ave 232 max 205 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 2461 ave 2617 max 2321 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 9844 +Ave neighs/atom = 8.20333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4879 +Dangerous builds = 0 diff --git a/examples/min/log.min.9Jan12.linux.1 b/examples/min/log.min.9Jan12.linux.1 new file mode 100644 index 0000000000..cb54edc5ee --- /dev/null +++ b/examples/min/log.min.9Jan12.linux.1 @@ -0,0 +1,111 @@ +LAMMPS (10 Jan 2012) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 2.06282 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935263 0 2.5301106 15.833296 + 600 3.3888915 -0.85213741 0 2.532518 15.162759 + 700 3.2123662 -0.67642106 0 2.5319297 16.310578 + 800 3.3016847 -0.76574936 0 2.5318082 15.639067 + 900 3.463125 -0.92707601 0 2.5317201 14.770608 + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 +Loop time of 0.202955 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.127084 (62.6168) +Neigh time (%) = 0.0454805 (22.4091) +Comm time (%) = 0.00529456 (2.60874) +Outpt time (%) = 0.00619006 (3.04997) +Other time (%) = 0.0189059 (9.31531) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 316 ave 316 max 316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7747 ave 7747 max 7747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 25 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.74947 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 + 1050 3.3134849 -2.808351 0 0.50099208 1.7334413 + 1100 3.3134849 -2.8586611 0 0.45068195 1.6058414 + 1150 3.3134849 -2.8712625 0 0.43808058 1.6049732 + 1200 3.3134849 -2.8785429 0 0.43080018 1.5883814 + 1250 3.3134849 -2.8832131 0 0.42612994 1.6155122 + 1300 3.3134849 -2.8882533 0 0.42108976 1.6323994 + 1350 3.3134849 -2.8953262 0 0.41401689 1.5991374 + 1365 3.3134849 -2.895477 0 0.41386606 1.5988878 +Loop time of 0.287008 on 1 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.778347402608 -2.89547454669 -2.89547702741 + Force two-norm initial, final = 1921.37 0.684479 + Force max component initial, final = 298.456 0.229696 + Final line search alpha, max atom move = 0.00501944 0.00115295 + Iterations, force evaluations = 365 1305 + +Pair time (%) = 0.23213 (80.8794) +Neigh time (%) = 0.0182872 (6.37167) +Comm time (%) = 0.00441384 (1.53788) +Outpt time (%) = 0.00858235 (2.99029) +Other time (%) = 0.0235941 (8.22073) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 319 ave 319 max 319 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7040 ave 7040 max 7040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7040 +Ave neighs/atom = 8.8 +Neighbor list builds = 83 +Dangerous builds = 0 diff --git a/examples/min/log.min.9Jan12.linux.4 b/examples/min/log.min.9Jan12.linux.4 new file mode 100644 index 0000000000..d9b1b67661 --- /dev/null +++ b/examples/min/log.min.9Jan12.linux.4 @@ -0,0 +1,111 @@ +LAMMPS (10 Jan 2012) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 2.06114 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935264 0 2.5301106 15.833296 + 600 3.3888915 -0.85213742 0 2.532518 15.162759 + 700 3.2123632 -0.67641807 0 2.5319297 16.310592 + 800 3.3016497 -0.76571656 0 2.531806 15.639198 + 900 3.4621454 -0.9260857 0 2.531732 14.772965 + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 +Loop time of 0.0822566 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.032889 (39.9834) +Neigh time (%) = 0.0120565 (14.6572) +Comm time (%) = 0.0212089 (25.7839) +Outpt time (%) = 0.00666136 (8.09826) +Other time (%) = 0.00944078 (11.4772) + +Nlocal: 200 ave 202 max 198 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 170.25 ave 176 max 167 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 1936.75 ave 1963 max 1896 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 25 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.74779 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 + 1050 3.2803075 -2.8198371 0 0.45636995 1.6553949 + 1100 3.2803075 -2.8554989 0 0.42070813 1.6571551 + 1150 3.2803075 -2.8646695 0 0.41153758 1.7045388 + 1200 3.2803075 -2.8688213 0 0.40738582 1.6922085 + 1250 3.2803075 -2.8764988 0 0.39970826 1.6948532 + 1300 3.2803075 -2.8776606 0 0.39854651 1.6821387 + 1350 3.2803075 -2.8789379 0 0.39726915 1.6715024 + 1365 3.2803075 -2.879076 0 0.3971311 1.66923 +Loop time of 0.117383 on 4 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.744659361981 -2.87907436106 -2.8790759758 + Force two-norm initial, final = 2006.88 0.477401 + Force max component initial, final = 395.193 0.0879763 + Final line search alpha, max atom move = 0.00334856 0.000294593 + Iterations, force evaluations = 365 1437 + +Pair time (%) = 0.0659144 (56.1533) +Neigh time (%) = 0.00463283 (3.94676) +Comm time (%) = 0.0184944 (15.7556) +Outpt time (%) = 0.00752294 (6.40888) +Other time (%) = 0.0208185 (17.7355) + +Nlocal: 200 ave 204 max 194 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 171.75 ave 173 max 170 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 1762.75 ave 1797 max 1711 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 7051 +Ave neighs/atom = 8.81375 +Neighbor list builds = 78 +Dangerous builds = 0 diff --git a/examples/min/log.min.box.9Jan12.linux.1 b/examples/min/log.min.box.9Jan12.linux.1 new file mode 100644 index 0000000000..3ada237a53 --- /dev/null +++ b/examples/min/log.min.box.9Jan12.linux.1 @@ -0,0 +1,352 @@ +LAMMPS (10 Jan 2012) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 2.06282 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935263 0 2.5301106 15.833296 + 600 3.3888915 -0.85213741 0 2.532518 15.162759 + 700 3.2123662 -0.67642106 0 2.5319297 16.310578 + 800 3.3016847 -0.76574936 0 2.5318082 15.639067 + 900 3.463125 -0.92707601 0 2.5317201 14.770608 + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 +Loop time of 0.202823 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.12714 (62.6852) +Neigh time (%) = 0.0455041 (22.4354) +Comm time (%) = 0.0052371 (2.58211) +Outpt time (%) = 0.00616384 (3.03902) +Other time (%) = 0.0187778 (9.25825) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 316 ave 316 max 316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7747 ave 7747 max 7747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + + +velocity all create 0.0 1 +dump_modify 1 every 25 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.74947 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0 -0.7783474 0 -0.7783474 12.864955 + 1050 0 -2.808351 0 -2.808351 -1.0603061 + 1100 0 -2.8586611 0 -2.8586611 -1.1879061 + 1150 0 -2.8712625 0 -2.8712625 -1.1887742 + 1200 0 -2.8785429 0 -2.8785429 -1.205366 + 1250 0 -2.8832131 0 -2.8832131 -1.1782352 + 1300 0 -2.8882533 0 -2.8882533 -1.1613481 + 1350 0 -2.8953262 0 -2.8953262 -1.19461 + 1365 0 -2.895477 0 -2.895477 -1.1948596 +Loop time of 0.286365 on 1 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.778347402608 -2.89547454669 -2.89547702741 + Force two-norm initial, final = 1921.37 0.684479 + Force max component initial, final = 298.456 0.229696 + Final line search alpha, max atom move = 0.00501944 0.00115295 + Iterations, force evaluations = 365 1305 + +Pair time (%) = 0.231558 (80.861) +Neigh time (%) = 0.018275 (6.38172) +Comm time (%) = 0.00431538 (1.50695) +Outpt time (%) = 0.00861835 (3.00957) +Other time (%) = 0.0235987 (8.24077) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 319 ave 319 max 319 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7040 ave 7040 max 7040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7040 +Ave neighs/atom = 8.8 +Neighbor list builds = 83 +Dangerous builds = 0 + +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 + +thermo_style custom step temp pe pxx pyy pxy + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +Memory usage per processor = 2.74947 Mbytes +Step Temp PotEng Pxx Pyy Pxy + 1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696 + 1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612 + 1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612 + 1500 0 -2.9156371 -0.43928981 -0.16010757 0.0035245948 + 1550 0 -2.9163428 -0.10594305 0.28509585 0.0032633165 + 1600 0 -2.9130905 0.24756873 0.77173179 0.0031641803 + 1650 0 -2.9057825 0.61404479 1.3012733 0.0027648207 + 1700 0 -2.89482 0.95908927 1.8613816 0.0019393979 + 1750 0 -2.8933049 0.99529993 1.9941577 0.0021678943 + 1800 0 -2.8939511 1.0012795 2.0015661 0.0031356568 + 1850 0 -2.8950515 0.9885657 1.9848225 0.0042714138 + 1900 0 -2.8955548 1.0043227 2.0056317 0.0057590594 + 1950 0 -2.8962734 1.0022958 2.003091 0.0067349808 + 2000 0 -2.8971275 0.9931408 1.9913265 0.0073647859 + 2050 0 -2.8974953 0.99305637 1.98895 0.0076449594 + 2100 0 -2.897625 0.99141237 1.9951979 0.0076099706 + 2150 0 -2.8978589 0.99614462 1.9926458 0.0077325835 + 2200 0 -2.8981266 0.99176161 1.9904497 0.0077484915 + 2250 0 -2.8982497 0.99558977 1.9926392 0.0077121837 + 2300 0 -2.8985369 0.99066798 1.9882943 0.0076202125 + 2350 0 -2.8986352 0.9942664 1.9906635 0.0072762859 + 2400 0 -2.8988022 0.99146069 1.9908564 0.0070241888 + 2450 0 -2.8989158 0.99516649 1.9915587 0.0068829039 + 2500 0 -2.8990911 0.9915646 1.9907668 0.0066581668 + 2550 0 -2.8991871 0.99532047 1.9918817 0.006382668 + 2600 0 -2.8993486 0.99183872 1.9914592 0.0060681416 + 2650 0 -2.899448 0.99547541 1.9920191 0.0058402105 + 2700 0 -2.8996068 0.99193191 1.9912528 0.0055426972 + 2750 0 -2.8996874 0.99546923 1.9921572 0.0050653671 + 2800 0 -2.8998406 0.99197237 1.9913804 0.0046697215 + 2850 0 -2.8999222 0.99559066 1.992314 0.0042365844 + 2900 0 -2.9000779 0.99222254 1.9916219 0.0038259745 + 2950 0 -2.9001638 0.99571698 1.9924536 0.003472226 + 3000 0 -2.9003157 0.99232832 1.9918649 0.003058491 + 3050 0 -2.9004128 0.99559345 1.9924259 0.0028157008 + 3100 0 -2.9005359 0.99256602 1.9929372 0.0025313906 + 3150 0 -2.900648 0.99621425 1.9929077 0.0022715594 + 3200 0 -2.900821 0.99255795 1.9919287 0.0019588961 + 3250 0 -2.9009336 0.99564849 1.9925536 0.0017431269 + 3300 0 -2.9010948 0.99272999 1.9924543 0.0015162674 + 3350 0 -2.9012292 0.9956649 1.9926704 0.0015289566 + 3400 0 -2.9014175 0.99281944 1.9922749 0.0014151321 + 3450 0 -2.9015604 0.99612848 1.9930717 0.0014874993 + 3500 0 -2.9017768 0.99283735 1.9924579 0.001562883 + 3550 0 -2.9019617 0.99567844 1.9926026 0.0017342061 + 3600 0 -2.902198 0.99282006 1.9921791 0.0019547622 + 3650 0 -2.9023908 0.99608265 1.9931926 0.002215163 + 3700 0 -2.9026678 0.99286877 1.9923654 0.0024753338 + 3750 0 -2.9028992 0.99600861 1.9930144 0.0028529718 + 3800 0 -2.9032155 0.99257097 1.9910651 0.0032303558 + 3850 0 -2.9034183 0.99620478 1.9935804 0.0036325923 + 3900 0 -2.9037443 0.99287324 1.9924736 0.0040585391 + 3950 0 -2.904025 0.9958276 1.9929886 0.0045308105 + 4000 0 -2.9043638 0.99280556 1.9924234 0.0049859237 + 4050 0 -2.9046617 0.99582527 1.9929274 0.0055129234 + 4100 0 -2.9050302 0.9926886 1.9920078 0.0059846996 + 4150 0 -2.9053294 0.9961847 1.9933666 0.0066656521 + 4200 0 -2.9057229 0.99281574 1.9923661 0.0073779251 + 4250 0 -2.9060488 0.99589526 1.9932547 0.0081443757 + 4300 0 -2.9064542 0.99285449 1.9923723 0.0089062547 + 4350 0 -2.9068054 0.9960413 1.9933722 0.010078361 + 4400 0 -2.9072435 0.99291584 1.9923151 0.011483392 + 4450 0 -2.9076347 0.99613857 1.9936336 0.013242664 + 4500 0 -2.9081171 0.99298997 1.9930253 0.01529874 + 4550 0 -2.9085768 0.99623069 1.9935791 0.018049067 + 4600 0 -2.9091216 0.99323445 1.9926588 0.021167236 + 4650 0 -2.9096005 0.99592923 1.9929534 0.024673039 + 4700 0 -2.9100899 0.99317072 1.9926721 0.027966732 + 4750 0 -2.9105316 0.99566334 1.9927923 0.031385416 + 4800 0 -2.9109846 0.9931913 1.9929214 0.034620897 + 4850 0 -2.9114035 0.99565744 1.9930947 0.03790758 + 4900 0 -2.9118616 0.993285 1.9931759 0.041031177 + 4950 0 -2.9123267 0.99606745 1.9935959 0.044729933 + 5000 0 -2.9127996 0.9990062 1.9957078 0.049138935 + 5050 0 -2.9132115 0.99978484 1.9924929 0.052329472 + 5100 0 -2.9133625 1.0024495 2.0024917 0.055574393 + 5150 0 -2.9138916 0.99874483 1.9956823 0.058956101 + 5200 0 -2.9142948 0.99375881 1.9911174 0.061331164 + 5250 0 -2.9148611 0.99363549 1.996526 0.065995974 + 5300 0 -2.9149835 1.0020569 2.0021942 0.067663045 + 5350 0 -2.9156095 0.998859 1.9959547 0.069858837 + 5400 0 -2.9160052 1.005639 2.0021373 0.071715223 + 5450 0 -2.9164495 0.99706096 1.9922081 0.071941888 + 5500 0 -2.9163204 1.0090495 2.0080766 0.072399968 + 5550 0 -2.9168919 0.99651099 1.9996067 0.072534064 + 5600 0 -2.9175462 0.99659763 1.9966921 0.072957779 + 5650 0 -2.9179285 0.99738806 1.998678 0.073220148 + 5700 0 -2.918451 0.99461628 1.995391 0.073118338 + 5750 0 -2.9189092 0.99499165 1.9980806 0.073042328 + 5800 0 -2.9194799 0.99624278 1.9937132 0.07304114 + 5850 0 -2.9198635 0.99577891 1.9980989 0.072620138 + 5900 0 -2.9203934 0.99891965 1.9928659 0.072366 + 5950 0 -2.9209722 0.99340181 1.9923689 0.071641881 + 6000 0 -2.9214463 0.99457938 1.9912102 0.071016324 + 6050 0 -2.9220308 1.0008602 1.9970241 0.070278563 + 6100 0 -2.9226893 0.99792151 1.9932307 0.06943713 + 6150 0 -2.9235098 0.99227063 1.9897419 0.068465698 + 6200 0 -2.9237506 1.0038087 2.0025404 0.068249883 + 6250 0 -2.9244281 1.0005718 2.0021021 0.067990601 + 6300 0 -2.9249697 1.0062933 2.0090234 0.068250892 + 6350 0 -2.9257154 1.0030034 2.0036477 0.068940394 + 6400 0 -2.9262715 1.0050738 2.0055581 0.070006764 + 6450 0 -2.9269133 1.0047577 2.0044087 0.071788673 + 6500 0 -2.9273289 1.0033446 2.0072672 0.073499832 + 6550 0 -2.9283266 1.0076677 2.0030225 0.077667056 + 6600 0 -2.9287195 1.0030896 1.9975323 0.078905039 + 6650 0 -2.9290562 0.99432984 1.9996725 0.080216144 + 6700 0 -2.9290598 1.0104194 2.008212 0.081793986 + 6750 0 -2.9294974 0.99403196 2.00267 0.082537245 + 6800 0 -2.9300151 1.005569 2.0036333 0.085755451 + 6850 0 -2.9306019 0.99370379 1.9890889 0.086730188 + 6900 0 -2.9308139 0.99041002 1.9921336 0.08778407 + 6950 0 -2.9309773 0.99599112 1.9922988 0.08894069 + 7000 0 -2.9311928 0.99338451 1.9951543 0.090125744 + 7050 0 -2.9313893 0.9958889 1.9993482 0.091686979 + 7100 0 -2.9313303 1.00816 2.0100033 0.093067025 + 7150 0 -2.9317699 1.0047236 1.997872 0.09423765 + 7200 0 -2.9321227 0.9975045 1.9946848 0.095521143 + 7250 0 -2.9323823 0.98848428 1.9928746 0.096368983 + 7300 0 -2.9322751 1.0015163 2.004104 0.097830982 + 7350 0 -2.9326179 0.99601059 1.9965114 0.098806079 + 7400 0 -2.9326943 1.0052615 2.0013723 0.10039937 + 7450 0 -2.9329323 1.0012091 2.001249 0.10169285 + 7500 0 -2.933212 1.0036193 1.9987958 0.10340044 + 7550 0 -2.9336561 0.99284287 1.9967039 0.10526363 + 7600 0 -2.9339919 1.0037499 2.0078067 0.10921457 + 7650 0 -2.9348858 0.99864397 1.9937474 0.11311047 + 7700 0 -2.9351291 1.0004878 2.0038588 0.11587001 + 7750 0 -2.9354359 1.0037756 2.0057263 0.1182476 + 7800 0 -2.9357784 1.0044561 2.0038243 0.12009711 + 7850 0 -2.9360208 1.0065102 2.0058248 0.12185984 + 7900 0 -2.9363878 1.0030446 2.0047489 0.12359256 + 7950 0 -2.936912 1.0011868 2.0015998 0.12594296 + 8000 0 -2.9374852 0.99365742 1.9935081 0.12745547 + 8050 0 -2.9378124 0.99341101 1.9923754 0.12864518 + 8100 0 -2.9381419 0.99415804 1.9938563 0.1300876 + 8150 0 -2.938484 0.99660796 1.9931718 0.13139602 + 8200 0 -2.9387718 0.99901598 1.9954096 0.13237231 + 8250 0 -2.9390715 0.99505194 1.996006 0.13307938 + 8300 0 -2.939423 0.99385933 1.9956476 0.13395986 + 8350 0 -2.9397799 0.99480714 1.9917444 0.13496967 + 8400 0 -2.9401728 0.99282971 1.9926565 0.13599307 + 8450 0 -2.9404807 0.99773074 1.9927352 0.13715329 + 8500 0 -2.9408624 0.99302383 1.9923586 0.13797646 + 8550 0 -2.9412431 0.99552116 1.9926935 0.13916828 + 8600 0 -2.9415984 0.99318371 1.99432 0.13996321 + 8650 0 -2.9420325 0.99392787 1.9914978 0.14111571 + 8700 0 -2.9423194 0.99346973 1.9931288 0.14199262 + 8750 0 -2.9426423 0.99354643 1.9934267 0.14292686 + 8800 0 -2.9429109 0.99340612 1.9946868 0.14374725 + 8850 0 -2.943365 0.99056338 1.9888312 0.14479857 + 8900 0 -2.9436688 0.99589617 1.9932265 0.14623597 + 8950 0 -2.9442012 0.99350323 1.9930137 0.14787782 + 9000 0 -2.9448056 0.99605027 1.9935613 0.15036262 + 9050 0 -2.9457 0.9937002 1.9933526 0.15430149 + 9100 0 -2.9461435 0.99743873 1.9955187 0.15685614 + 9150 0 -2.9466789 0.99777376 1.9920466 0.1591211 + 9200 0 -2.9469111 0.99313958 1.9943908 0.16003968 + 9250 0 -2.9469552 1.0056783 2.0016512 0.16137227 + 9300 0 -2.9472939 1.0017975 1.9989921 0.16215333 + 9350 0 -2.9475134 0.99805495 2.0059438 0.16298775 + 9400 0 -2.9477067 1.0051775 2.0062197 0.16391539 + 9450 0 -2.9479111 0.99831145 2.0047546 0.16407774 + 9500 0 -2.9482447 0.99930603 1.9963738 0.16447053 + 9550 0 -2.948327 1.0101585 2.0000122 0.16506399 + 9600 0 -2.9488093 0.99066285 1.9949896 0.1644946 + 9650 0 -2.9495068 1.0060732 1.998603 0.16487638 + 9700 0 -2.9498927 0.99416934 1.993023 0.16431692 + 9750 0 -2.9501915 0.99794357 1.9977593 0.16409568 + 9800 0 -2.9503301 1.0013601 2.0015327 0.16394552 + 9850 0 -2.9509928 0.99540881 1.9906278 0.16340106 + 9900 0 -2.9510973 1.0028842 1.9950601 0.16326575 + 9950 0 -2.9513759 0.98845981 1.996388 0.16215709 + 10000 0 -2.9520177 0.99596367 1.9897363 0.16157811 + 10050 0 -2.9522468 0.99679581 2.0001656 0.16070069 + 10100 0 -2.9524726 1.0022967 2.0041742 0.16051775 + 10150 0 -2.9533965 1.0066965 2.0041661 0.15987033 + 10200 0 -2.95372 1.0064187 2.0080976 0.15944129 + 10250 0 -2.9542481 1.00212 2.003804 0.15894079 + 10300 0 -2.9547387 1.0002364 2.0030264 0.15845404 + 10350 0 -2.9550625 1.0023699 2.0048795 0.15811212 + 10400 0 -2.9555375 1.0057419 2.0057972 0.15758359 + 10450 0 -2.9558283 1.0068905 2.0070409 0.15712094 + 10500 0 -2.9564079 1.0054007 2.006672 0.1561737 + 10550 0 -2.9570593 1.0026508 2.0042346 0.1552457 + 10600 0 -2.9574214 1.0059383 2.0058107 0.15489731 + 10650 0 -2.9577546 1.005882 2.0057875 0.15467861 + 10700 0 -2.9581171 1.0052836 2.0050208 0.15448129 + 10750 0 -2.9584536 1.0060913 2.0077875 0.1542476 + 10800 0 -2.9588969 1.0015916 2.0047995 0.15397106 + 10850 0 -2.9593001 1.0001643 2.0022744 0.15384155 + 10900 0 -2.9596522 1.0060791 2.0077143 0.15364284 + 10950 0 -2.9601255 1.0049537 2.0052504 0.15341378 + 11000 0 -2.9604759 1.0054856 2.0067028 0.15320131 + 11050 0 -2.9610382 1.0052597 2.0063512 0.15273334 + 11100 0 -2.9618788 1.0029076 2.0053227 0.15159317 + 11150 0 -2.9623432 1.0053897 2.0059129 0.1505748 + 11200 0 -2.9628034 1.0059443 2.0077882 0.14932624 + 11250 0 -2.9633145 1.0049694 2.0084286 0.14765038 + 11300 0 -2.9639729 0.99732434 1.9995257 0.145922 + 11350 0 -2.964303 1.0049486 2.000248 0.14460607 + 11365 0 -2.9643087 1.0049729 2.0053533 0.14403899 +Loop time of 2.83502 on 1 procs for 10000 steps with 800 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2.89547702741 -2.96460328213 -2.96430868154 + Force two-norm initial, final = 3665.97 9.17614 + Force max component initial, final = 2998.7 4.66725 + Final line search alpha, max atom move = 3.63787e-05 0.000169788 + Iterations, force evaluations = 10000 10013 + +Pair time (%) = 1.92875 (68.033) +Neigh time (%) = 0.00763345 (0.269255) +Comm time (%) = 0.0281737 (0.993773) +Outpt time (%) = 0.247626 (8.73452) +Other time (%) = 0.622838 (21.9694) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 329 ave 329 max 329 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7348 ave 7348 max 7348 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7348 +Ave neighs/atom = 9.185 +Neighbor list builds = 34 +Dangerous builds = 0 diff --git a/examples/min/log.min.box.9Jan12.linux.4 b/examples/min/log.min.box.9Jan12.linux.4 new file mode 100644 index 0000000000..9463135520 --- /dev/null +++ b/examples/min/log.min.box.9Jan12.linux.4 @@ -0,0 +1,352 @@ +LAMMPS (10 Jan 2012) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 2.06114 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935264 0 2.5301106 15.833296 + 600 3.3888915 -0.85213742 0 2.532518 15.162759 + 700 3.2123632 -0.67641807 0 2.5319297 16.310592 + 800 3.3016497 -0.76571656 0 2.531806 15.639198 + 900 3.4621454 -0.9260857 0 2.531732 14.772965 + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 +Loop time of 0.0715443 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0323449 (45.2097) +Neigh time (%) = 0.0118631 (16.5815) +Comm time (%) = 0.0133407 (18.6468) +Outpt time (%) = 0.00649107 (9.07279) +Other time (%) = 0.00750446 (10.4893) + +Nlocal: 200 ave 202 max 198 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 170.25 ave 176 max 167 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 1936.75 ave 1963 max 1896 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + + +velocity all create 0.0 1 +dump_modify 1 every 25 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.74779 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0 -0.74465936 0 -0.74465936 13.069823 + 1050 0 -2.8198371 0 -2.8198371 -1.1103791 + 1100 0 -2.8554989 0 -2.8554989 -1.1086189 + 1150 0 -2.8646695 0 -2.8646695 -1.0612352 + 1200 0 -2.8688213 0 -2.8688213 -1.0735655 + 1250 0 -2.8764988 0 -2.8764988 -1.0709208 + 1300 0 -2.8776606 0 -2.8776606 -1.0836353 + 1350 0 -2.8789379 0 -2.8789379 -1.0942716 + 1365 0 -2.879076 0 -2.879076 -1.096544 +Loop time of 0.11008 on 4 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.744659361981 -2.87907436106 -2.8790759758 + Force two-norm initial, final = 2006.88 0.477401 + Force max component initial, final = 395.193 0.0879763 + Final line search alpha, max atom move = 0.00334856 0.000294593 + Iterations, force evaluations = 365 1437 + +Pair time (%) = 0.0649455 (58.9985) +Neigh time (%) = 0.00446945 (4.06019) +Comm time (%) = 0.0151595 (13.7714) +Outpt time (%) = 0.00723684 (6.57416) +Other time (%) = 0.0182686 (16.5958) + +Nlocal: 200 ave 204 max 194 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 171.75 ave 173 max 170 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 1762.75 ave 1797 max 1711 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 7051 +Ave neighs/atom = 8.81375 +Neighbor list builds = 78 +Dangerous builds = 0 + +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 + +thermo_style custom step temp pe pxx pyy pxy + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +Memory usage per processor = 2.74779 Mbytes +Step Temp PotEng Pxx Pyy Pxy + 1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201 + 1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701 + 1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566 + 1500 0 -2.8965978 -0.28286668 -0.1626189 0.042018049 + 1550 0 -2.8967407 0.032456402 0.26748547 0.043240071 + 1600 0 -2.8932955 0.35812302 0.7335883 0.044447837 + 1650 0 -2.8863237 0.682558 1.2350215 0.044882248 + 1700 0 -2.8764383 0.96551454 1.7560104 0.044121022 + 1750 0 -2.8722126 1.0007211 2.001659 0.040886669 + 1800 0 -2.8731947 0.99598883 1.9944489 0.039649372 + 1850 0 -2.8735769 1.0019679 2.0025324 0.038214836 + 1900 0 -2.8740924 1.0039028 2.0049661 0.0364131 + 1950 0 -2.8744449 1.0036154 2.0046688 0.035279925 + 2000 0 -2.8749546 1.0003317 2.0003019 0.033624392 + 2050 0 -2.8752113 1.0024154 2.003108 0.032529652 + 2100 0 -2.8755863 1.0006463 2.0008216 0.031332915 + 2150 0 -2.8758611 1.002097 2.0027278 0.030028028 + 2200 0 -2.8763456 0.99313594 1.9909038 0.029170399 + 2250 0 -2.8763611 1.001124 2.0014434 0.028055774 + 2300 0 -2.8768055 0.99268167 1.9903215 0.027423255 + 2350 0 -2.876596 1.0044503 2.0063366 0.026630517 + 2400 0 -2.8768156 1.0048052 2.006267 0.025754063 + 2450 0 -2.877 1.0029729 2.0042275 0.025312769 + 2500 0 -2.8771948 1.0009424 2.0018459 0.024849257 + 2550 0 -2.8773052 1.0021762 2.0015675 0.0245549 + 2600 0 -2.877329 1.0032552 2.0053419 0.024285495 + 2650 0 -2.8774169 1.0045103 2.0055678 0.023951101 + 2700 0 -2.8775487 1.0026961 2.0043051 0.023528378 + 2750 0 -2.8776381 1.0038373 2.0043152 0.023284152 + 2800 0 -2.8777438 1.0025852 2.0042121 0.023038202 + 2850 0 -2.8778409 1.0036658 2.0040164 0.022781788 + 2900 0 -2.8779418 1.0024241 2.0040794 0.022526058 + 2950 0 -2.8780469 1.0033018 2.003366 0.022367971 + 3000 0 -2.8781459 1.0021012 2.0037093 0.02218872 + 3050 0 -2.8782281 1.0037187 2.0040777 0.021947328 + 3100 0 -2.8783303 1.0026555 2.0043585 0.021767142 + 3150 0 -2.8784265 1.0040469 2.0045436 0.021689896 + 3200 0 -2.8785393 1.002822 2.0046627 0.02147584 + 3250 0 -2.8786445 1.0039501 2.0045554 0.021385033 + 3300 0 -2.8787673 1.0027297 2.0045142 0.021210518 + 3350 0 -2.8788761 1.0039942 2.0044454 0.021184019 + 3400 0 -2.8789983 1.0027675 2.0046286 0.021031369 + 3450 0 -2.8791331 1.0036619 2.0039691 0.021012703 + 3500 0 -2.8792551 1.0028017 2.004602 0.020966397 + 3550 0 -2.8793894 1.003909 2.0042982 0.021192971 + 3600 0 -2.8795326 1.0027503 2.0044902 0.021201934 + 3650 0 -2.8796806 1.0038568 2.0042569 0.021417386 + 3700 0 -2.8798273 1.0029323 2.0047788 0.021514403 + 3750 0 -2.8799858 1.0038788 2.0042954 0.0218479 + 3800 0 -2.8801358 1.0030669 2.0049202 0.022078412 + 3850 0 -2.88031 1.0038017 2.0042978 0.022506483 + 3900 0 -2.8804829 1.0027534 2.0044844 0.022850647 + 3950 0 -2.8806581 1.0038138 2.0042384 0.023292834 + 4000 0 -2.8808407 1.0028503 2.0046401 0.02376443 + 4050 0 -2.8810335 1.0038535 2.0042663 0.024339409 + 4100 0 -2.8812238 1.002887 2.0047023 0.024860826 + 4150 0 -2.8814293 1.0037623 2.0041634 0.025508754 + 4200 0 -2.8816388 1.0024715 2.0041878 0.02612545 + 4250 0 -2.8818341 1.0040196 2.0045261 0.02670395 + 4300 0 -2.8820541 1.0027644 2.004513 0.027345325 + 4350 0 -2.8822741 1.003823 2.0042576 0.027932695 + 4400 0 -2.8824966 1.0029548 2.0048004 0.028481166 + 4450 0 -2.8827271 1.0038939 2.0043389 0.028965346 + 4500 0 -2.8829624 1.0027782 2.0045337 0.029379154 + 4550 0 -2.8831963 1.003917 2.0043942 0.029883101 + 4600 0 -2.8834415 1.0027006 2.0044529 0.030194687 + 4650 0 -2.8836707 1.004204 2.0047435 0.03058987 + 4700 0 -2.8839385 1.0025337 2.0041677 0.030956131 + 4750 0 -2.8841696 1.0040513 2.0045812 0.031267718 + 4800 0 -2.8844289 1.0028263 2.0046087 0.031459971 + 4850 0 -2.8846789 1.0039962 2.0045076 0.031559649 + 4900 0 -2.8849423 1.0027103 2.0044871 0.031541119 + 4950 0 -2.8851984 1.0038987 2.0043501 0.031504737 + 5000 0 -2.8854623 1.0028106 2.0045239 0.03131034 + 5050 0 -2.8857234 1.0039197 2.004387 0.031135545 + 5100 0 -2.8859937 1.0027585 2.0044828 0.030697605 + 5150 0 -2.8862597 1.0038645 2.0043089 0.030293541 + 5200 0 -2.8865381 1.0027994 2.0045186 0.029623524 + 5250 0 -2.88681 1.0038811 2.0042537 0.028917165 + 5300 0 -2.8870885 1.002855 2.0045603 0.028128479 + 5350 0 -2.8873684 1.0038929 2.0043454 0.027396573 + 5400 0 -2.8876533 1.0028036 2.0045349 0.026515815 + 5450 0 -2.8879295 1.0039241 2.0044708 0.025605993 + 5500 0 -2.8882196 1.0028328 2.0045839 0.024608793 + 5550 0 -2.8884951 1.0042254 2.0048137 0.023592363 + 5600 0 -2.8888019 1.0026824 2.0043615 0.022365696 + 5650 0 -2.8890695 1.0042573 2.004858 0.021119983 + 5700 0 -2.8893683 1.0029897 2.0048243 0.019655885 + 5750 0 -2.8896608 1.0040217 2.004519 0.018148474 + 5800 0 -2.889929 1.003452 2.0055345 0.016414507 + 5850 0 -2.8902232 1.0043388 2.0049496 0.014558996 + 5900 0 -2.8905138 1.003015 2.0051027 0.012718438 + 5950 0 -2.8908027 1.0044593 2.0050273 0.010731375 + 6000 0 -2.8910994 1.0033418 2.0054062 0.0084243617 + 6050 0 -2.8913886 1.0048448 2.005437 0.0061645349 + 6100 0 -2.8917017 1.0032273 2.0053302 0.0035239708 + 6150 0 -2.892013 1.0046181 2.005243 0.0010297208 + 6200 0 -2.8922986 1.0052427 2.0036436 -0.00085451809 + 6250 0 -2.8925105 1.0045386 2.0043105 -0.0025359113 + 6300 0 -2.8927378 1.0048511 2.0054923 -0.0043813223 + 6350 0 -2.8930645 1.0042348 2.0065259 -0.007028015 + 6400 0 -2.8934703 1.0050593 2.0053088 -0.0097510973 + 6450 0 -2.8938803 1.0033855 2.0056149 -0.012358676 + 6500 0 -2.8943093 1.0053618 2.005737 -0.015043321 + 6550 0 -2.8947601 1.003862 2.0061985 -0.017476288 + 6600 0 -2.8952234 1.0054734 2.0061331 -0.01911825 + 6650 0 -2.8957243 1.0031743 2.0056224 -0.020515558 + 6700 0 -2.896183 1.0053521 2.0059515 -0.021398167 + 6750 0 -2.8966895 1.0030525 2.0053788 -0.021802355 + 6800 0 -2.897176 1.0056564 2.0063377 -0.021873988 + 6850 0 -2.8977738 1.0039066 2.0069573 -0.02211484 + 6900 0 -2.8984952 1.0059427 2.0063163 -0.022900331 + 6950 0 -2.8989903 1.0054436 2.0053754 -0.023744754 + 7000 0 -2.8994101 1.0041684 2.0027747 -0.024042754 + 7050 0 -2.8995952 1.003052 2.007007 -0.024317104 + 7100 0 -2.8999857 1.0059315 2.0033946 -0.024390198 + 7150 0 -2.9003558 1.0049199 2.0042743 -0.024516916 + 7200 0 -2.9007205 1.0039168 2.0056056 -0.024415801 + 7250 0 -2.9009886 1.0064434 2.0088317 -0.024333418 + 7300 0 -2.9015123 1.0032604 2.0056309 -0.024156095 + 7350 0 -2.9019505 1.0052277 2.00585 -0.02371615 + 7400 0 -2.9023932 1.0034613 2.0055996 -0.02336249 + 7450 0 -2.9027998 1.0049075 2.0055153 -0.02276292 + 7500 0 -2.9032147 1.0027226 2.0048171 -0.022349666 + 7550 0 -2.9035717 1.0048114 2.0053416 -0.021639322 + 7600 0 -2.9039627 1.0033139 2.0053568 -0.021010643 + 7650 0 -2.9043227 1.0049116 2.0055618 -0.020157464 + 7700 0 -2.9047039 1.0035393 2.0056222 -0.019429487 + 7750 0 -2.9050783 1.0047122 2.0052737 -0.018516554 + 7800 0 -2.9054697 1.0032076 2.0050219 -0.017915121 + 7850 0 -2.9058331 1.0049294 2.0055711 -0.017217886 + 7900 0 -2.9062384 1.0030931 2.0051791 -0.016803466 + 7950 0 -2.9066111 1.004879 2.0054492 -0.016446429 + 8000 0 -2.9070015 1.0037406 2.0059179 -0.016190429 + 8050 0 -2.9073907 1.0051121 2.0058715 -0.015959072 + 8100 0 -2.9078101 1.0027672 2.0048264 -0.015781535 + 8150 0 -2.9082048 1.0040906 2.0043566 -0.015660761 + 8200 0 -2.9085905 1.0027881 2.0047646 -0.015522749 + 8250 0 -2.9089503 1.0048712 2.0054963 -0.015327484 + 8300 0 -2.9093266 1.0039977 2.0061915 -0.015223258 + 8350 0 -2.9097087 1.0052083 2.0060824 -0.015242163 + 8400 0 -2.9101292 1.0032469 2.0052187 -0.015187053 + 8450 0 -2.910503 1.0050404 2.0057517 -0.014991867 + 8500 0 -2.9109187 1.0035111 2.0055974 -0.014904615 + 8550 0 -2.9113211 1.0049816 2.0057457 -0.01460732 + 8600 0 -2.9117378 1.002511 2.0044632 -0.014524792 + 8650 0 -2.9121228 1.0051961 2.0058515 -0.014176362 + 8700 0 -2.9125913 1.0034798 2.0055631 -0.013984156 + 8750 0 -2.913083 1.0050889 2.0054245 -0.013555799 + 8800 0 -2.9136265 1.0036018 2.0059662 -0.013073369 + 8850 0 -2.914259 1.0052194 2.0053716 -0.012320294 + 8900 0 -2.9149375 1.0034679 2.0057923 -0.011296714 + 8950 0 -2.9156352 1.00521 2.0054938 -0.010164259 + 9000 0 -2.9162926 1.0039334 2.0062977 -0.0097560664 + 9050 0 -2.9170336 0.99949421 2.0032139 -0.010037986 + 9100 0 -2.9174081 1.0054956 2.0075396 -0.010458294 + 9150 0 -2.9177587 1.0054855 2.0076688 -0.011020089 + 9200 0 -2.9181874 1.0045191 2.0083857 -0.012042582 + 9250 0 -2.9190522 0.99503626 1.9897169 -0.012752965 + 9300 0 -2.9191691 1.0005501 2.0010133 -0.013720313 + 9350 0 -2.9193578 1.0022621 2.0063209 -0.014421856 + 9400 0 -2.9197682 1.0050286 1.9991984 -0.014436476 + 9450 0 -2.9198328 1.0050846 2.0092974 -0.015229781 + 9500 0 -2.9202672 1.0042767 2.0024193 -0.015659591 + 9550 0 -2.9206876 0.99326798 1.9998234 -0.016390989 + 9600 0 -2.9207514 1.0011542 2.006155 -0.016584682 + 9650 0 -2.9211179 0.99713277 1.9959592 -0.016544806 + 9700 0 -2.921385 0.99349094 1.9916373 -0.016497285 + 9750 0 -2.9213164 1.0068609 2.0014286 -0.016156031 + 9800 0 -2.9219889 0.99723396 1.989454 -0.015264383 + 9850 0 -2.9218239 1.0017119 2.0037569 -0.014952239 + 9900 0 -2.9223294 1.0002507 1.9946351 -0.012804563 + 9950 0 -2.9223583 0.99412043 2.0011985 -0.012053285 + 10000 0 -2.9227193 0.99631795 1.9913372 -0.010017438 + 10050 0 -2.9227183 1.0019551 1.9979539 -0.0083216351 + 10100 0 -2.9228518 0.99803723 1.9958844 -0.0074905453 + 10150 0 -2.9226182 0.99786623 2.0129249 -0.006833704 + 10200 0 -2.9228329 0.99962232 2.0077079 -0.0049436783 + 10250 0 -2.9230958 1.0033134 2.0009986 -0.0023993558 + 10300 0 -2.9230785 1.0080784 2.0070812 -0.00051734835 + 10350 0 -2.9233427 1.0018114 2.0004348 0.0011874278 + 10400 0 -2.9234583 1.0006407 2.0004739 0.0030329504 + 10450 0 -2.9237261 0.99842738 1.9982674 0.006833001 + 10500 0 -2.9235931 1.0037677 2.0087914 0.0084276101 + 10550 0 -2.924115 1.0010028 1.9948024 0.013005956 + 10600 0 -2.9241951 0.99553091 1.9995839 0.015682423 + 10650 0 -2.9244907 0.99285012 1.9946234 0.019162956 + 10700 0 -2.9244299 1.006106 2.0030262 0.022319215 + 10750 0 -2.924846 0.99853313 1.9962008 0.026667777 + 10800 0 -2.9251948 0.99061339 1.9921659 0.030216187 + 10850 0 -2.9256677 0.99267741 1.99072 0.037019074 + 10900 0 -2.925891 0.99070701 1.9947866 0.040699308 + 10950 0 -2.9260822 0.99861686 1.9949331 0.043805098 + 11000 0 -2.9263829 0.9958498 1.9960836 0.047265756 + 11050 0 -2.926857 0.99510422 1.9918631 0.051663736 + 11100 0 -2.9272027 1.0012537 1.9979068 0.056939839 + 11150 0 -2.9275484 0.99693761 1.9999955 0.060601765 + 11200 0 -2.9280849 0.99569292 1.9942811 0.064732592 + 11250 0 -2.9286135 0.99170686 1.9913206 0.068852289 + 11300 0 -2.9288315 0.99652109 1.993871 0.071466174 + 11350 0 -2.9291322 0.99683019 2.0011103 0.075036039 + 11365 0 -2.9293296 0.99866306 1.9934484 0.075716815 +Loop time of 1.26641 on 4 procs for 10000 steps with 800 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2.8790759758 -2.9296800688 -2.92932964187 + Force two-norm initial, final = 3556.23 8.72586 + Force max component initial, final = 2979.1 5.72551 + Final line search alpha, max atom move = 4.8931e-05 0.000280155 + Iterations, force evaluations = 10000 10049 + +Pair time (%) = 0.498641 (39.3744) +Neigh time (%) = 0.00170106 (0.134321) +Comm time (%) = 0.104978 (8.28939) +Outpt time (%) = 0.206677 (16.3199) +Other time (%) = 0.454413 (35.882) + +Nlocal: 200 ave 205 max 194 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 178 ave 181 max 173 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 1857.5 ave 1884 max 1825 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 7430 +Ave neighs/atom = 9.2875 +Neighbor list builds = 29 +Dangerous builds = 0 diff --git a/examples/msst/log.msst.9Jan12.linux.1 b/examples/msst/log.msst.9Jan12.linux.1 new file mode 100644 index 0000000000..49cf04c95a --- /dev/null +++ b/examples/msst/log.msst.9Jan12.linux.1 @@ -0,0 +1,130 @@ +LAMMPS (10 Jan 2012) +# LJ test of msst shock dynamics + +# Energy in eV, time in ps, distance in angstroms. +units metal +boundary p p p + +atom_style atomic +timestep 1e-03 + +lattice fcc 5.3589 +Lattice spacing in x,y,z = 5.3589 5.3589 5.3589 + +## Specify the box as a given number of unit cells. +region box1 block 0 18 0 18 0 18 units lattice + +## Instantiate the system. +create_box 1 box1 +Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box1 +Created 23328 atoms + +mass 1 40.00 + +# Initial velocities correspond to around 300K. +velocity all create 600.0 9999 + +pair_style lj/cut 10 +pair_coeff 1 1 0.01032 3.405 + +timestep 2e-3 + +# Equilibrate the system +fix 2 all nve +thermo 10 + +run 100 +Memory usage per processor = 17.1392 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 600 -1943.9014 0 -134.75058 992.06384 + 10 586.44651 -1917.3971 0 -149.11346 1306.17 + 20 539.94305 -1778.786 0 -150.72199 2492.7873 + 30 449.49509 -1506.4706 0 -151.12989 4667.6248 + 40 331.86049 -1151.7344 0 -151.09164 7379.764 + 50 258.27083 -929.8024 0 -151.05092 9103.558 + 60 256.1869 -923.58742 0 -151.1195 9252.9158 + 70 281.76061 -1000.7367 0 -151.1576 8739.2518 + 80 300.28534 -1056.589 0 -151.15321 8324.8812 + 90 305.83368 -1073.3097 0 -151.14426 8175.2478 + 100 304.06857 -1067.9843 0 -151.14112 8191.234 +Loop time of 3.42775 on 1 procs for 100 steps with 23328 atoms + +Pair time (%) = 3.28266 (95.7673) +Neigh time (%) = 0.0646169 (1.88511) +Comm time (%) = 0.0221677 (0.646713) +Outpt time (%) = 0.000880957 (0.0257008) +Other time (%) = 0.05742 (1.67515) + +Nlocal: 23328 ave 23328 max 23328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 22235 ave 22235 max 22235 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2183715 +Ave neighs/atom = 93.6092 +Neighbor list builds = 1 +Dangerous builds = 0 +unfix 2 + +# MSST fix +fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 +MSST parameters: + Shock in z direction + Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 + Shock velocity = 2.80000e+01 + Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Initial pressure calculated on first step + Initial volume calculated on first step + Initial energy calculated on first step + +# this is needed to make etotal equal the MSST conserved quantity +fix_modify msst energy yes + +variable dhug equal f_msst[1] +variable dray equal f_msst[2] +variable lgr_vel equal f_msst[3] +variable lgr_pos equal f_msst[4] + +thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst + +run 100 +Fix MSST v0 = 8.97521e+05 +Fix MSST p0 = 8.10679e+03 +Fix MSST e0 = to be -1.51141e+02 +Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 +Memory usage per processor = 17.1456 Mbytes +Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst + 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 + 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 + 120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018 + 130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575 + 140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712 + 150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881 + 160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902 + 170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768 + 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 + 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 + 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 +Loop time of 4.37407 on 1 procs for 100 steps with 23328 atoms + +Pair time (%) = 3.29205 (75.2628) +Neigh time (%) = 0.130561 (2.98489) +Comm time (%) = 0.0217173 (0.496501) +Outpt time (%) = 0.0132883 (0.303796) +Other time (%) = 0.916456 (20.952) + +Nlocal: 23328 ave 23328 max 23328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 22205 ave 22205 max 22205 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2183494 +Ave neighs/atom = 93.5997 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/examples/msst/log.msst.9Jan12.linux.4 b/examples/msst/log.msst.9Jan12.linux.4 new file mode 100644 index 0000000000..5cc09f3445 --- /dev/null +++ b/examples/msst/log.msst.9Jan12.linux.4 @@ -0,0 +1,130 @@ +LAMMPS (10 Jan 2012) +# LJ test of msst shock dynamics + +# Energy in eV, time in ps, distance in angstroms. +units metal +boundary p p p + +atom_style atomic +timestep 1e-03 + +lattice fcc 5.3589 +Lattice spacing in x,y,z = 5.3589 5.3589 5.3589 + +## Specify the box as a given number of unit cells. +region box1 block 0 18 0 18 0 18 units lattice + +## Instantiate the system. +create_box 1 box1 +Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) + 1 by 2 by 2 MPI processor grid +create_atoms 1 region box1 +Created 23328 atoms + +mass 1 40.00 + +# Initial velocities correspond to around 300K. +velocity all create 600.0 9999 + +pair_style lj/cut 10 +pair_coeff 1 1 0.01032 3.405 + +timestep 2e-3 + +# Equilibrate the system +fix 2 all nve +thermo 10 + +run 100 +Memory usage per processor = 5.52775 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 600 -1943.9014 0 -134.75058 992.06384 + 10 586.47212 -1917.4465 0 -149.08565 1305.7368 + 20 540.13678 -1779.3375 0 -150.68935 2488.8545 + 30 450.11466 -1508.2891 0 -151.08028 4655.1306 + 40 332.99843 -1155.1208 0 -151.04685 7357.5162 + 50 259.2571 -932.72753 0 -151.0022 9086.2087 + 60 256.22581 -923.67654 0 -151.0913 9257.1571 + 70 281.12085 -998.79866 0 -151.14863 8759.7887 + 80 299.37658 -1053.8476 0 -151.1519 8352.9467 + 90 304.24026 -1068.4941 0 -151.13319 8218.1594 + 100 301.9683 -1061.6332 0 -151.12284 8244.1277 +Loop time of 0.927677 on 4 procs for 100 steps with 23328 atoms + +Pair time (%) = 0.843839 (90.9625) +Neigh time (%) = 0.0167245 (1.80284) +Comm time (%) = 0.0490033 (5.28237) +Outpt time (%) = 0.000532866 (0.0574408) +Other time (%) = 0.0175777 (1.89481) + +Nlocal: 5832 ave 5850 max 5813 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 10571 ave 10590 max 10553 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 545762 ave 548069 max 543643 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 2183047 +Ave neighs/atom = 93.5805 +Neighbor list builds = 1 +Dangerous builds = 0 +unfix 2 + +# MSST fix +fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 +MSST parameters: + Shock in z direction + Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 + Shock velocity = 2.80000e+01 + Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Initial pressure calculated on first step + Initial volume calculated on first step + Initial energy calculated on first step + +# this is needed to make etotal equal the MSST conserved quantity +fix_modify msst energy yes + +variable dhug equal f_msst[1] +variable dray equal f_msst[2] +variable lgr_vel equal f_msst[3] +variable lgr_pos equal f_msst[4] + +thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst + +run 100 +Fix MSST v0 = 8.97521e+05 +Fix MSST p0 = 8.18624e+03 +Fix MSST e0 = to be -1.51123e+02 +Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 +Memory usage per processor = 5.52775 Mbytes +Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst + 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 + 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 + 120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307 + 130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961 + 140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182 + 150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084 + 160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387 + 170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442 + 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 + 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 + 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 +Loop time of 1.20185 on 4 procs for 100 steps with 23328 atoms + +Pair time (%) = 0.855886 (71.214) +Neigh time (%) = 0.0341639 (2.84261) +Comm time (%) = 0.0578396 (4.81254) +Outpt time (%) = 0.00427949 (0.356076) +Other time (%) = 0.249681 (20.7747) + +Nlocal: 5832 ave 5874 max 5803 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 10563.8 ave 10588 max 10526 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 545708 ave 550787 max 542668 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 2182834 +Ave neighs/atom = 93.5714 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/examples/neb/log.neb.hop1.9Jan12.linux.4 b/examples/neb/log.neb.hop1.9Jan12.linux.4 new file mode 100644 index 0000000000..e758cc244d --- /dev/null +++ b/examples/neb/log.neb.hop1.9Jan12.linux.4 @@ -0,0 +1,11 @@ +LAMMPS (10 Jan 2012) +Running on 4 partitions of processors +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +0 4394.41 2794.68 0.412792 4.89878 4588.5 0.435986 0.429935 1.89114 0 -3.05358 0.333333 -2.61759 0.666667 -2.74485 1 -3.04753 +100 0.164918 0.117043 0.0732537 0.15376 0.168525 0.00709739 0.00227166 2.29242 0 -3.05359 0.320281 -3.04734 0.632798 -3.04649 1 -3.04876 +167 0.0994897 0.0756458 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +167 0.209589 0.180304 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877 +267 0.15398 0.138423 0.0531882 0.0645605 0.15398 0.00709334 0.00227324 2.30913 0 -3.05359 0.319343 -3.04735 0.633026 -3.0465 1 -3.04877 +339 0.0993121 0.0884507 0.0425229 0.0483306 0.0993121 0.00710366 0.00228423 2.31323 0 -3.05359 0.316066 -3.04739 0.617532 -3.04649 1 -3.04877 diff --git a/examples/neb/log.neb.hop2.9Jan12.linux.4 b/examples/neb/log.neb.hop2.9Jan12.linux.4 new file mode 100644 index 0000000000..4a9786f37d --- /dev/null +++ b/examples/neb/log.neb.hop2.9Jan12.linux.4 @@ -0,0 +1,19 @@ +LAMMPS (10 Jan 2012) +Running on 4 partitions of processors +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +0 14.4706 10.6542 0.404678 5.00393 14.6544 0.00184975 0.000683899 0.983929 0 -3.05148 0.333333 -3.04963 0.666667 -3.04964 1 -3.05032 +100 0.306936 0.142146 0.0645404 0.189924 0.558396 0.00153707 0.00153179 1.15591 0 -3.05149 0.287862 -3.05036 0.589376 -3.04995 1 -3.05148 +200 0.108674 0.0574548 0.0438421 0.05149 0.848466 0.00145851 0.00145766 1.16921 0 -3.05149 0.296608 -3.05032 0.622995 -3.05003 1 -3.05149 +300 0.116622 0.0305167 0.0306663 0.034651 1.01168 0.00140647 0.00140608 1.17007 0 -3.05149 0.309843 -3.05026 0.641883 -3.05009 1 -3.05149 +400 0.0571062 0.0165129 0.0209893 0.0233489 1.10722 0.0013733 0.00137311 1.17045 0 -3.05149 0.319454 -3.05022 0.652519 -3.05012 1 -3.05149 +500 0.0936843 0.0214814 0.0148238 0.0166974 1.15805 0.0013547 0.00135461 1.17063 0 -3.05149 0.324916 -3.0502 0.658164 -3.05014 1 -3.05149 +600 0.0256037 0.00569449 0.00957937 0.010672 1.19522 0.00134096 0.00134092 1.17082 0 -3.05149 0.328921 -3.05019 0.662223 -3.05015 1 -3.05149 +700 0.0537028 0.0124766 0.00682065 0.00772411 1.24647 0.00133485 0.00133482 1.17089 0 -3.05149 0.330657 -3.05018 0.663973 -3.05016 1 -3.05149 +720 0.00938685 0.0029987 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +720 1.24685 1.21665 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149 +820 0.141266 0.078847 0.00449505 0.0051238 0.141266 0.00160235 0.00160233 1.17165 0 -3.05149 0.285752 -3.05036 0.501494 -3.04989 1 -3.05149 +920 0.0431108 0.0386382 0.00357902 0.00407779 0.0120304 0.00160204 0.00160203 1.17255 0 -3.05149 0.269474 -3.05045 0.503342 -3.04989 1 -3.05149 +1020 0.0302964 0.0117196 0.0024504 0.00286103 0.0302964 0.00160193 0.00160192 1.17392 0 -3.05149 0.257973 -3.05051 0.504507 -3.04989 1 -3.05149 +1102 0.00929979 0.00561668 0.00189518 0.00224715 0.00789551 0.00160187 0.00160187 1.17439 0 -3.05149 0.255249 -3.05053 0.504922 -3.04989 1 -3.05149 diff --git a/examples/nemd/log.nemd.9Jan12.linux.1 b/examples/nemd/log.nemd.9Jan12.linux.1 new file mode 100644 index 0000000000..ec85c69903 --- /dev/null +++ b/examples/nemd/log.nemd.9Jan12.linux.1 @@ -0,0 +1,109 @@ +LAMMPS (10 Jan 2012) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd id type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 2.06269 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855 + 2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855 + 3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855 + 4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855 + 5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855 + 6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855 + 7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855 + 8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855 + 9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855 + 10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855 + 11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855 + 12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855 + 13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855 + 14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855 + 15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855 + 16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855 + 17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855 + 18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855 + 19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855 + 20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855 + 21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855 + 22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855 + 23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855 + 24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855 + 25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855 + 26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855 + 27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855 + 28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855 + 29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855 + 30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855 + 31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855 + 32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855 + 33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855 + 34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855 + 35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855 + 36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855 + 37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855 + 38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855 + 39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855 + 40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855 + 41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855 + 42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855 + 43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855 + 44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855 + 45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855 + 46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855 + 47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855 + 48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855 + 49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855 + 50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855 +Loop time of 1.11272 on 1 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.191342 (17.1959) +Neigh time (%) = 0.138042 (12.4059) +Comm time (%) = 0.0544281 (4.89147) +Outpt time (%) = 0.0165617 (1.48841) +Other time (%) = 0.712341 (64.0183) + +Nlocal: 160 ave 160 max 160 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 66 ave 66 max 66 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 351 ave 351 max 351 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 351 +Ave neighs/atom = 2.19375 +Neighbor list builds = 5281 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.9Jan12.linux.4 b/examples/nemd/log.nemd.9Jan12.linux.4 new file mode 100644 index 0000000000..9f00f2e80e --- /dev/null +++ b/examples/nemd/log.nemd.9Jan12.linux.4 @@ -0,0 +1,109 @@ +LAMMPS (10 Jan 2012) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd id type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 2.06107 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855 + 2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855 + 3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855 + 4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855 + 5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855 + 6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855 + 7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855 + 8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855 + 9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855 + 10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855 + 11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855 + 12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855 + 13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855 + 14000 1.0157016 0.23244337 0 1.2417968 5.2814755 189.52855 + 15000 0.97926185 0.25586043 0 1.2290019 5.7214261 189.52855 + 16000 0.97227188 0.31314055 0 1.2793357 6.8241506 189.52855 + 17000 0.96852981 0.35100395 0 1.3134804 7.0649028 189.52855 + 18000 1.1085654 0.27395528 0 1.3755921 6.7712736 189.52855 + 19000 0.96398963 0.37791005 0 1.3358747 7.2803968 189.52855 + 20000 1.1052139 0.22151699 0 1.3198233 6.1052352 189.52855 + 21000 1.0247925 0.27137274 0 1.2897603 6.5849207 189.52855 + 22000 0.93938839 0.30314207 0 1.2366593 6.595332 189.52855 + 23000 0.99334679 0.23591222 0 1.2230506 6.1878225 189.52855 + 24000 0.9073739 0.27521816 0 1.176921 5.9267087 189.52855 + 25000 0.94494463 0.22935535 0 1.1683941 5.9152216 189.52855 + 26000 0.86853642 0.29409501 0 1.1572031 5.954043 189.52855 + 27000 0.91743759 0.22878785 0 1.1404915 5.1643423 189.52855 + 28000 0.95477588 0.23984744 0 1.188656 5.7184042 189.52855 + 29000 0.9728079 0.302162 0 1.2688898 6.1654993 189.52855 + 30000 1.0845432 0.25760404 0 1.3353688 6.6720682 189.52855 + 31000 1.0888846 0.30003878 0 1.3821178 6.8362396 189.52855 + 32000 1.2042881 0.23686646 0 1.4336278 6.0455518 189.52855 + 33000 1.0808179 0.39386743 0 1.4679303 7.7909089 189.52855 + 34000 1.1867656 0.28673543 0 1.4660837 6.5948047 189.52855 + 35000 0.97028185 0.41374453 0 1.3779621 7.7807884 189.52855 + 36000 1.0002227 0.27651055 0 1.2704819 7.3760836 189.52855 + 37000 0.94660455 0.24652778 0 1.187216 6.332323 189.52855 + 38000 0.83178765 0.28892942 0 1.1155184 6.4123419 189.52855 + 39000 0.86265113 0.22371815 0 1.0809777 5.2045565 189.52855 + 40000 0.80881572 0.28461642 0 1.088377 6.5566203 189.52855 + 41000 0.94600979 0.1896898 0 1.129787 4.6552838 189.52855 + 42000 0.92929867 0.21915148 0 1.142642 5.2363189 189.52855 + 43000 0.90225107 0.25879289 0 1.1554049 5.4810849 189.52855 + 44000 0.93214308 0.25236925 0 1.1786864 5.90167 189.52855 + 45000 0.94582471 0.25130262 0 1.1912159 5.8566866 189.52855 + 46000 0.981087 0.23592648 0 1.2108817 5.5938166 189.52855 + 47000 0.92897315 0.28026887 0 1.2034359 6.4933631 189.52855 + 48000 0.94342409 0.25722392 0 1.1947516 5.9003272 189.52855 + 49000 0.95473713 0.24804712 0 1.1968171 5.451928 189.52855 + 50000 0.93532095 0.24225736 0 1.1717326 5.9796847 189.52855 +Loop time of 1.00497 on 4 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.050068 (4.98203) +Neigh time (%) = 0.0387559 (3.85642) +Comm time (%) = 0.420196 (41.8117) +Outpt time (%) = 0.0153387 (1.52628) +Other time (%) = 0.480613 (47.8236) + +Nlocal: 40 ave 41 max 38 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 35.75 ave 41 max 33 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Neighs: 86.75 ave 90 max 82 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 347 +Ave neighs/atom = 2.16875 +Neighbor list builds = 5286 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.9Jan12.linux.1 b/examples/obstacle/log.obstacle.9Jan12.linux.1 new file mode 100644 index 0000000000..f1c313a039 --- /dev/null +++ b/examples/obstacle/log.obstacle.9Jan12.linux.1 @@ -0,0 +1,135 @@ +LAMMPS (10 Jan 2012) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 100 dump.obstacle +#dump 1 all custom 100 dump.custom id type x y z vx vy + +run 25000 +Memory usage per processor = 2.06342 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0027471 0 0 0.68849216 0.463265 1142.8674 + 1000 1 -0.33689286 0 0.34971312 1.2907615 1286.5545 + 2000 1 -0.36746164 0 0.31914434 1.1670767 1313.2217 + 3000 1 -0.52004751 0 0.16655848 1.4180076 1324.2707 + 4000 1 -0.50683859 0 0.17976739 1.4853867 1370.6777 + 5000 1 -0.49212307 0 0.19448291 1.2865932 1411.3324 + 6000 1 -0.45795739 0 0.22864859 1.242781 1441.6839 + 7000 1 -0.443252 0 0.24335398 1.2417302 1445.4704 + 8000 1 -0.37679433 0 0.30981165 1.1957462 1448.9419 + 9000 1 -0.41492237 0 0.27168361 1.0747045 1450.089 + 10000 1 -0.40197739 0 0.28462859 1.0279259 1456.1397 + 11000 1 -0.43056157 0 0.25604441 1.0722172 1449.4829 + 12000 1 -0.41156343 0 0.27504255 1.1499381 1452.9273 + 13000 1 -0.41466957 0 0.27193641 1.0548151 1455.565 + 14000 1 -0.41349951 0 0.27310647 1.0064325 1459.8774 + 15000 1 -0.4058151 0 0.28079088 0.96339054 1459.8033 + 16000 1 -0.37996671 0 0.30663928 1.0352366 1455.9433 + 17000 1 -0.35238448 0 0.3342215 0.94045311 1467.1239 + 18000 1 -0.39054272 0 0.29606326 1.0575731 1462.7124 + 19000 1 -0.36310964 0 0.32349634 0.97451832 1467.3645 + 20000 1 -0.37725444 0 0.30935154 0.98660138 1461.9506 + 21000 1 -0.37974771 0 0.30685827 0.94488958 1460.4569 + 22000 1 -0.35523952 0 0.33136646 1.0169815 1461.2727 + 23000 1 -0.36389429 0 0.32271169 1.0120096 1467.6367 + 24000 1 -0.40916195 0 0.27744403 0.95800623 1463.0811 + 25000 1 -0.39382698 0 0.292779 0.95226646 1460.6167 +Loop time of 1.79053 on 1 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.497143 (27.7651) +Neigh time (%) = 0.13512 (7.54639) +Comm time (%) = 0.0265169 (1.48095) +Outpt time (%) = 0.147151 (8.21829) +Other time (%) = 0.984599 (54.9892) + +Nlocal: 769 ave 769 max 769 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1647 ave 1647 max 1647 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1647 +Ave neighs/atom = 2.14174 +Neighbor list builds = 1647 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.9Jan12.linux.4 b/examples/obstacle/log.obstacle.9Jan12.linux.4 new file mode 100644 index 0000000000..5ffddd5b3d --- /dev/null +++ b/examples/obstacle/log.obstacle.9Jan12.linux.4 @@ -0,0 +1,135 @@ +LAMMPS (10 Jan 2012) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +dump 1 all atom 100 dump.obstacle +#dump 1 all custom 100 dump.custom id type x y z vx vy + +run 25000 +Memory usage per processor = 2.0558 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0004177 0 0 0.68689281 0.46218884 1142.8674 + 1000 1 -0.32494012 0 0.36166587 1.2242587 1282.3056 + 2000 1 -0.37815616 0 0.30844982 1.0644647 1312.3508 + 3000 1 -0.49062349 0 0.1959825 1.524186 1322.0444 + 4000 1 -0.50104961 0 0.18555637 1.4608096 1367.4322 + 5000 1 -0.46523216 0 0.22137383 1.3335657 1406.7051 + 6000 1 -0.47059773 0 0.21600825 1.2548634 1423.0902 + 7000 1 -0.44657953 0 0.24002645 1.106616 1436.7658 + 8000 1 -0.43539162 0 0.25121437 1.0742654 1442.8753 + 9000 1 -0.38186467 0 0.30474131 1.0117035 1447.3876 + 10000 1 -0.39896866 0 0.28763732 1.0524893 1446.5995 + 11000 1 -0.37849424 0 0.30811174 1.0893542 1442.4734 + 12000 1 -0.39472467 0 0.29188132 1.0838529 1443.7807 + 13000 1 -0.37490702 0 0.31169896 1.1173928 1457.8891 + 14000 1 -0.36757971 0 0.31902627 1.027341 1463.8882 + 15000 1 -0.40485222 0 0.28175376 1.0862575 1461.3309 + 16000 1 -0.38136304 0 0.30524295 1.0094705 1460.0656 + 17000 1 -0.37412919 0 0.3124768 0.99444621 1458.5668 + 18000 1 -0.36780296 0 0.31880302 0.99102309 1454.7293 + 19000 1 -0.36676642 0 0.31983956 0.98342341 1456.8015 + 20000 1 -0.39037633 0 0.29622965 1.0065285 1458.0052 + 21000 1 -0.37528404 0 0.31132195 0.93202146 1457.1218 + 22000 1 -0.40600625 0 0.28059973 1.0458453 1457.5121 + 23000 1 -0.37632791 0 0.31027808 0.91482419 1461.225 + 24000 1 -0.37066269 0 0.31594329 0.97118976 1456.6596 + 25000 1 -0.39711429 0 0.28949169 0.99340063 1456.4638 +Loop time of 0.985739 on 4 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.12752 (12.9365) +Neigh time (%) = 0.0371044 (3.76412) +Comm time (%) = 0.235177 (23.858) +Outpt time (%) = 0.113567 (11.521) +Other time (%) = 0.47237 (47.9204) + +Nlocal: 192.25 ave 234 max 156 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 42 ave 50 max 38 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 405 ave 561 max 281 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 1620 +Ave neighs/atom = 2.10663 +Neighbor list builds = 1629 +Dangerous builds = 1 diff --git a/examples/peptide/log.peptide.9Jan12.linux.1 b/examples/peptide/log.peptide.9Jan12.linux.1 new file mode 100644 index 0000000000..046b0a8c81 --- /dev/null +++ b/examples/peptide/log.peptide.9Jan12.linux.1 @@ -0,0 +1,159 @@ +LAMMPS (10 Jan 2012) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 MPI processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide + +compute bnd all property/local btype batom1 batom2 +dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] + +run 300 +PPPM initialization ... + G vector = 0.268721 + grid = 15 15 15 + stencil order = 5 + RMS precision = 4.86052e-05 + using double precision FFTs + brick FFT buffer size/proc = 10648 3375 5808 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 23.1624 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762 +---------------- Step 50 ----- CPU = 0.9789 (sec) ---------------- +TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748 +PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770 +E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80799e-07 + 6 0.997 1.06209e-06 + 8 1.08 6.20484e-07 + 10 1.111 6.23444e-07 + 12 1.08 2.68063e-07 + 14 0.96 0 + 18 0.957201 5.38017e-06 + 31 104.52 0.000502314 +---------------- Step 100 ----- CPU = 1.9692 (sec) ---------------- +TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664 +PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266 +E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626 +---------------- Step 150 ----- CPU = 2.9897 (sec) ---------------- +TotEng = -5287.2844 KinEng = 1098.6039 Temp = 273.0740 +PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8593 +E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685 +E_coul = 26716.7991 E_long = -33906.8220 Press = -333.1910 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18836e-07 + 6 0.997 1.50835e-07 + 8 1.08 6.58286e-08 + 10 1.111 5.55388e-07 + 12 1.08 1.99221e-07 + 14 0.96 0 + 18 0.957201 3.59665e-06 + 31 104.52 0.000388185 +---------------- Step 200 ----- CPU = 3.9658 (sec) ---------------- +TotEng = -5308.4533 KinEng = 1100.5081 Temp = 273.5473 +PotEng = -6408.9613 E_bond = 18.2714 E_angle = 33.3035 +E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253 +E_coul = 26735.6522 E_long = -33901.9341 Press = -1470.4128 +---------------- Step 250 ----- CPU = 4.9940 (sec) ---------------- +TotEng = -5294.1792 KinEng = 1071.1638 Temp = 266.2533 +PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1951 +E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442 +E_coul = 26713.3850 E_long = -33908.2636 Press = -188.7517 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78179e-06 + 6 0.997001 3.49518e-06 + 8 1.08 2.09282e-06 + 10 1.111 5.64213e-06 + 12 1.08 2.10337e-06 + 14 0.96 0 + 18 0.957202 7.67601e-06 + 31 104.52 0.000806296 +---------------- Step 300 ----- CPU = 6.0238 (sec) ---------------- +TotEng = -5251.4367 KinEng = 1123.6268 Temp = 279.2938 +PotEng = -6375.0634 E_bond = 14.2250 E_angle = 38.4733 +E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4579 +E_coul = 26744.9481 E_long = -33908.6682 Press = -469.4706 +Loop time of 6.02383 on 1 procs for 300 steps with 2004 atoms + +Pair time (%) = 4.59309 (76.2487) +Bond time (%) = 0.0151336 (0.251229) +Kspce time (%) = 0.68294 (11.3373) +Neigh time (%) = 0.624885 (10.3735) +Comm time (%) = 0.0330999 (0.549482) +Outpt time (%) = 0.00389695 (0.0646922) +Other time (%) = 0.0707846 (1.17508) + +FFT time (% of Kspce) = 0.0814104 (11.9206) +FFT Gflps 3d (1d only) = 2.0208 3.32284 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11181 ave 11181 max 11181 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708037 ave 708037 max 708037 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708037 +Ave neighs/atom = 353.312 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.9Jan12.linux.4 b/examples/peptide/log.peptide.9Jan12.linux.4 new file mode 100644 index 0000000000..55156c4fe5 --- /dev/null +++ b/examples/peptide/log.peptide.9Jan12.linux.4 @@ -0,0 +1,159 @@ +LAMMPS (10 Jan 2012) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide + +compute bnd all property/local btype batom1 batom2 +dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] + +run 300 +PPPM initialization ... + G vector = 0.268721 + grid = 15 15 15 + stencil order = 5 + RMS precision = 4.86052e-05 + using double precision FFTs + brick FFT buffer size/proc = 4312 960 3696 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 10.6052 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762 +---------------- Step 50 ----- CPU = 0.2787 (sec) ---------------- +TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748 +PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770 +E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80799e-07 + 6 0.997 1.06209e-06 + 8 1.08 6.20484e-07 + 10 1.111 6.23444e-07 + 12 1.08 2.68063e-07 + 14 0.96 0 + 18 0.957201 5.38017e-06 + 31 104.52 0.000502314 +---------------- Step 100 ----- CPU = 0.5594 (sec) ---------------- +TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664 +PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266 +E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626 +---------------- Step 150 ----- CPU = 0.8540 (sec) ---------------- +TotEng = -5287.2844 KinEng = 1098.6039 Temp = 273.0740 +PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8593 +E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685 +E_coul = 26716.7991 E_long = -33906.8220 Press = -333.1910 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18836e-07 + 6 0.997 1.50835e-07 + 8 1.08 6.58286e-08 + 10 1.111 5.55388e-07 + 12 1.08 1.99221e-07 + 14 0.96 0 + 18 0.957201 3.59665e-06 + 31 104.52 0.000388185 +---------------- Step 200 ----- CPU = 1.1363 (sec) ---------------- +TotEng = -5308.4533 KinEng = 1100.5081 Temp = 273.5473 +PotEng = -6408.9613 E_bond = 18.2714 E_angle = 33.3035 +E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253 +E_coul = 26735.6522 E_long = -33901.9341 Press = -1470.4128 +---------------- Step 250 ----- CPU = 1.4334 (sec) ---------------- +TotEng = -5294.1792 KinEng = 1071.1638 Temp = 266.2533 +PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1951 +E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442 +E_coul = 26713.3850 E_long = -33908.2636 Press = -188.7517 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78179e-06 + 6 0.997001 3.49518e-06 + 8 1.08 2.09282e-06 + 10 1.111 5.64213e-06 + 12 1.08 2.10337e-06 + 14 0.96 0 + 18 0.957202 7.67601e-06 + 31 104.52 0.000806296 +---------------- Step 300 ----- CPU = 1.7303 (sec) ---------------- +TotEng = -5251.4368 KinEng = 1123.6268 Temp = 279.2938 +PotEng = -6375.0636 E_bond = 14.2250 E_angle = 38.4733 +E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4579 +E_coul = 26744.9480 E_long = -33908.6682 Press = -469.4709 +Loop time of 1.73038 on 4 procs for 300 steps with 2004 atoms + +Pair time (%) = 1.19151 (68.8584) +Bond time (%) = 0.00421888 (0.243812) +Kspce time (%) = 0.250195 (14.459) +Neigh time (%) = 0.15806 (9.13441) +Comm time (%) = 0.0630846 (3.64571) +Outpt time (%) = 0.00369966 (0.213807) +Other time (%) = 0.0596095 (3.44488) + +FFT time (% of Kspce) = 0.0367641 (14.6942) +FFT Gflps 3d (1d only) = 4.47485 11.6077 + +Nlocal: 501 ave 508 max 490 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 6586.25 ave 6628 max 6548 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 177009 ave 180567 max 170213 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 708037 +Ave neighs/atom = 353.312 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peri/log.peri.9Jan12.linux.1 b/examples/peri/log.peri.9Jan12.linux.1 new file mode 100644 index 0000000000..bc36dbfba9 --- /dev/null +++ b/examples/peri/log.peri.9Jan12.linux.1 @@ -0,0 +1,81 @@ +LAMMPS (10 Jan 2012) +# small Peridynamic cylinder hit by projectile + +units si +boundary s s s +atom_style peri +atom_modify map array +neighbor 0.0010 bin + +# small target + +lattice sc 0.0005 +Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 +region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box +create_box 1 target +Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region target +Created 3487 atoms + +pair_style peri/pmb +pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 +set group all density 2200 + 3487 settings made for density +set group all volume 1.25e-10 + 3487 settings made for volume +velocity all set 0.0 0.0 0.0 sum no units box +fix 1 all nve + +# spherical indenter to shatter target + +variable y0 equal 0.00155 +variable vy equal -100 +variable y equal "v_y0 + step*dt*v_vy" + +fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box + +compute 1 all damage/atom +timestep 1.0e-7 +thermo 100 + +dump 1 all custom 100 dump.peri id type x y z c_1 + +run 1000 +Peridynamic bonds: + total # of bonds = 335966 + bonds/atom = 96.3482 +Memory usage per processor = 24.3063 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 0 0 0 0 5.41008e-07 + 100 1.7890585e+24 552721.8 0 681881.47 1.5915936e+11 5.41008e-07 + 200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.0978012e+14 5.9404973e-07 + 300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.8437951e+14 8.6166616e-07 + 400 3.815184e+27 6225081.7 0 2.8165928e+08 1.7151711e+14 1.0705801e-06 + 500 4.2580877e+27 20212686 0 3.2762196e+08 1.5382376e+14 1.3323008e-06 + 600 5.5126512e+27 30861342 0 4.2884284e+08 1.6440558e+14 1.6138199e-06 + 700 1.1807414e+28 23119941 0 8.7554687e+08 2.8055357e+14 2.0255833e-06 + 800 1.2424839e+28 2407365.2 0 8.994088e+08 2.269543e+14 2.6348959e-06 + 900 1.2358398e+28 4532420.8 0 8.9673716e+08 1.8249063e+14 3.2593627e-06 + 1000 1.2341036e+28 3219674.5 0 8.9417099e+08 1.5276012e+14 3.8882369e-06 +Loop time of 20.4975 on 1 procs for 1000 steps with 3487 atoms + +Pair time (%) = 19.7817 (96.5078) +Neigh time (%) = 0.544173 (2.65483) +Comm time (%) = 0.00148797 (0.00725928) +Outpt time (%) = 0.0562642 (0.274493) +Other time (%) = 0.113892 (0.55564) + +Nlocal: 3487 ave 3487 max 3487 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 567135 ave 567135 max 567135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1209076 +Ave neighs/atom = 346.738 +Neighbor list builds = 46 +Dangerous builds = 0 diff --git a/examples/peri/log.peri.9Jan12.linux.4 b/examples/peri/log.peri.9Jan12.linux.4 new file mode 100644 index 0000000000..9b1a6938cf --- /dev/null +++ b/examples/peri/log.peri.9Jan12.linux.4 @@ -0,0 +1,81 @@ +LAMMPS (10 Jan 2012) +# small Peridynamic cylinder hit by projectile + +units si +boundary s s s +atom_style peri +atom_modify map array +neighbor 0.0010 bin + +# small target + +lattice sc 0.0005 +Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 +region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box +create_box 1 target +Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) + 2 by 1 by 2 MPI processor grid +create_atoms 1 region target +Created 3487 atoms + +pair_style peri/pmb +pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 +set group all density 2200 + 3487 settings made for density +set group all volume 1.25e-10 + 3487 settings made for volume +velocity all set 0.0 0.0 0.0 sum no units box +fix 1 all nve + +# spherical indenter to shatter target + +variable y0 equal 0.00155 +variable vy equal -100 +variable y equal "v_y0 + step*dt*v_vy" + +fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box + +compute 1 all damage/atom +timestep 1.0e-7 +thermo 100 + +dump 1 all custom 100 dump.peri id type x y z c_1 + +run 1000 +Peridynamic bonds: + total # of bonds = 335966 + bonds/atom = 96.3482 +Memory usage per processor = 18.8075 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 0 0 0 0 5.41008e-07 + 100 1.7890585e+24 552721.8 0 681881.47 1.5915936e+11 5.41008e-07 + 200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.0978012e+14 5.9404973e-07 + 300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.8437951e+14 8.6166616e-07 + 400 3.815184e+27 6225081.7 0 2.8165928e+08 1.7151711e+14 1.0705801e-06 + 500 4.2580877e+27 20212686 0 3.2762196e+08 1.5382376e+14 1.3323008e-06 + 600 5.5126512e+27 30861342 0 4.2884284e+08 1.6440558e+14 1.6138199e-06 + 700 1.1807414e+28 23119941 0 8.7554687e+08 2.8055357e+14 2.0255833e-06 + 800 1.2424839e+28 2407365.3 0 8.994088e+08 2.269543e+14 2.6348959e-06 + 900 1.2358398e+28 4532420.4 0 8.9673716e+08 1.8249063e+14 3.2593627e-06 + 1000 1.2341035e+28 3219665.5 0 8.9417095e+08 1.5276012e+14 3.8882369e-06 +Loop time of 5.88161 on 4 procs for 1000 steps with 3487 atoms + +Pair time (%) = 5.07499 (86.2858) +Neigh time (%) = 0.140587 (2.39029) +Comm time (%) = 0.571109 (9.71008) +Outpt time (%) = 0.0524437 (0.891656) +Other time (%) = 0.0424765 (0.722191) + +Nlocal: 871.75 ave 907 max 837 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 1343.25 ave 1378 max 1308 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 141784 ave 169570 max 116650 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +FullNghs: 302269 ave 346070 max 260820 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 1209076 +Ave neighs/atom = 346.738 +Neighbor list builds = 46 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.9Jan12.linux.1 b/examples/pour/log.pour.2d.9Jan12.linux.1 new file mode 100644 index 0000000000..7cdc6fa3ee --- /dev/null +++ b/examples/pour/log.pour.2d.9Jan12.linux.1 @@ -0,0 +1,93 @@ +LAMMPS (10 Jan 2012) +# Pour 2d granular particles into container + +dimension 2 +atom_style sphere +boundary f fm p +newton off +communicate single vel yes + +region reg block 0 100 0 50 -0.5 0.5 units box +create_box 1 reg +Created orthogonal box = (0 0 -0.5) to (100 50 0.5) + 1 by 1 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian). + +pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100 +fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL + +region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box +fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab +Particle insertion: 224 every 3000 steps, 1000 by step 12001 + +fix 3 all enforce2d + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +dump id all atom 250 dump.pour +run 25000 +Memory usage per processor = 9.58 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 224 185.87695 0 5000 + 2000 224 348.08417 0 5000 + 3000 224 565.2162 0 5000 + 4000 448 1042.9716 0 5000 + 5000 448 1542.0614 0 5000 + 6000 448 1766.5136 41.192729 5000 + 7000 672 1846.4596 67.352592 5000 + 8000 672 1814.3429 92.898167 5000 + 9000 672 1662.3648 111.88805 5000 + 10000 896 1654.7992 91.210682 5000 + 11000 896 1539.2643 72.174442 5000 + 12000 896 1479.3613 60.304466 5000 + 13000 1000 1464.6099 54.360683 5000 + 14000 1000 1357.776 50.981395 5000 + 15000 1000 1129.2816 50.644045 5000 + 16000 1000 795.55925 47.94934 5000 + 17000 1000 448.80612 42.4465 5000 + 18000 1000 320.15236 34.231318 5000 + 19000 1000 150.74762 35.789901 5000 + 20000 1000 49.636313 19.317565 5000 + 21000 1000 24.980341 13.517257 5000 + 22000 1000 17.164368 9.7652983 5000 + 23000 1000 15.131329 7.6229469 5000 + 24000 1000 13.291283 5.8822567 5000 + 25000 1000 12.481182 3.8348041 5000 +Loop time of 2.97817 on 1 procs for 25000 steps with 1000 atoms + +Pair time (%) = 1.23279 (41.3941) +Neigh time (%) = 0.302755 (10.1658) +Comm time (%) = 0.0113213 (0.380143) +Outpt time (%) = 0.0628569 (2.11059) +Other time (%) = 1.36845 (45.9494) + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2377 ave 2377 max 2377 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2377 +Ave neighs/atom = 2.377 +Neighbor list builds = 2001 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.9Jan12.linux.4 b/examples/pour/log.pour.2d.9Jan12.linux.4 new file mode 100644 index 0000000000..582ef16dc3 --- /dev/null +++ b/examples/pour/log.pour.2d.9Jan12.linux.4 @@ -0,0 +1,93 @@ +LAMMPS (10 Jan 2012) +# Pour 2d granular particles into container + +dimension 2 +atom_style sphere +boundary f fm p +newton off +communicate single vel yes + +region reg block 0 100 0 50 -0.5 0.5 units box +create_box 1 reg +Created orthogonal box = (0 0 -0.5) to (100 50 0.5) + 4 by 1 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian). + +pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100 +fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL + +region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box +fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab +Particle insertion: 224 every 3000 steps, 1000 by step 12001 + +fix 3 all enforce2d + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +dump id all atom 250 dump.pour +run 25000 +Memory usage per processor = 9.54553 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 224 185.87695 0 5000 + 2000 224 348.08417 0 5000 + 3000 224 565.2162 0 5000 + 4000 448 1042.9716 0 5000 + 5000 448 1542.0614 0 5000 + 6000 448 1766.5136 41.192729 5000 + 7000 672 1846.4596 67.352592 5000 + 8000 672 1814.3429 92.898167 5000 + 9000 672 1662.3648 111.88805 5000 + 10000 896 1652.9645 91.148046 5000 + 11000 896 1544.0839 72.455734 5000 + 12000 896 1482.8514 61.292588 5000 + 13000 1000 1475.79 53.415861 5000 + 14000 1000 1352.8641 48.564355 5000 + 15000 1000 1139.726 49.60352 5000 + 16000 1000 764.34421 48.189757 5000 + 17000 1000 455.09361 40.071967 5000 + 18000 1000 327.13469 31.827836 5000 + 19000 1000 148.91195 27.999011 5000 + 20000 1000 38.454385 18.618798 5000 + 21000 1000 22.643678 12.282344 5000 + 22000 1000 15.147799 9.0623019 5000 + 23000 1000 14.799777 6.3928279 5000 + 24000 1000 13.08654 4.3024153 5000 + 25000 1000 9.9394032 2.8165017 5000 +Loop time of 1.00262 on 4 procs for 25000 steps with 1000 atoms + +Pair time (%) = 0.317535 (31.6705) +Neigh time (%) = 0.0773075 (7.71053) +Comm time (%) = 0.0878609 (8.76312) +Outpt time (%) = 0.0486338 (4.85067) +Other time (%) = 0.471284 (47.0052) + +Nlocal: 250 ave 256 max 242 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 17.75 ave 27 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 593.25 ave 615 max 562 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 2373 +Ave neighs/atom = 2.373 +Neighbor list builds = 1970 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.9Jan12.linux.1 b/examples/pour/log.pour.9Jan12.linux.1 new file mode 100644 index 0000000000..b412461813 --- /dev/null +++ b/examples/pour/log.pour.9Jan12.linux.1 @@ -0,0 +1,140 @@ +LAMMPS (10 Jan 2012) +# Pour granular particles into chute container, then induce flow + +atom_style sphere +boundary p p fm +newton off +communicate single vel yes + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 1 by 1 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +dump id all atom 1000 dump.pour +run 25000 +Memory usage per processor = 9.46169 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1425.0863 12.9927 6600 + 4000 804 1724.8532 47.325647 6600 + 5000 804 1598.6681 64.779741 6600 + 6000 804 1364.8231 61.75911 6600 + 7000 1206 1519.7287 69.028648 6600 + 8000 1206 1409.6162 62.604938 6600 + 9000 1206 1243.5344 53.025705 6600 + 10000 1608 1400.9581 57.452979 6600 + 11000 1608 1225.6036 52.631505 6600 + 12000 1608 1184.2735 45.623535 6600 + 13000 2010 1298.3639 50.266254 6600 + 14000 2010 1177.6607 41.899866 6600 + 15000 2010 986.18539 45.283438 6600 + 16000 2412 1032.5845 41.218715 6600 + 17000 2412 1024.6469 39.790283 6600 + 18000 2412 913.80876 40.351496 6600 + 19000 2814 1010.144 39.468447 6600 + 20000 2814 953.92496 40.689106 6600 + 21000 2814 762.62053 42.228087 6600 + 22000 2814 517.63012 38.535819 6600 + 23000 3000 424.8833 34.836058 6600 + 24000 3000 363.8636 21.972506 6600 + 25000 3000 210.08035 24.819644 6600 +Loop time of 9.40419 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 5.45799 (58.0379) +Neigh time (%) = 1.0322 (10.9759) +Comm time (%) = 0.250612 (2.66489) +Outpt time (%) = 0.0380349 (0.404446) +Other time (%) = 2.62535 (27.9168) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 670 ave 670 max 670 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13595 ave 13595 max 13595 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13595 +Ave neighs/atom = 4.53167 +Neighbor list builds = 1152 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 10.2619 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 210.08035 24.819644 6600 + 26000 3000 114.38566 17.150932 6600 + 27000 3000 104.67608 12.322911 6600 + 28000 3000 183.35846 11.491313 6600 + 29000 3000 304.77431 13.371079 6600 + 30000 3000 483.13283 15.775148 6600 + 31000 3000 698.65983 22.583167 6600 + 32000 3000 997.91493 29.132887 6600 + 33000 3000 1381.6582 36.071846 6600 + 34000 3000 1807.7933 39.766028 6600 + 35000 3000 2308.8013 49.301118 6600 + 36000 3000 2872.3529 55.638219 6600 + 37000 3000 3528.2521 68.672321 6600 + 38000 3000 4243.7668 78.210271 6600 + 39000 3000 5050.5727 86.453776 6600 + 40000 3000 5777.2063 90.664206 6600 + 41000 3000 6697.0059 105.74557 6600 + 42000 3000 7649.5485 121.09489 6600 + 43000 3000 8695.8277 129.0904 6600 + 44000 3000 9843.446 146.82081 6600 + 45000 3000 10998.776 143.2563 6600 + 46000 3000 12138.363 170.04079 6600 + 47000 3000 13412.445 174.29258 6600 + 48000 3000 14479.945 179.49372 6600 + 49000 3000 15616.206 182.18045 6600 + 50000 3000 16633.42 195.0737 6600 +Loop time of 18.5002 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 12.0726 (65.2567) +Neigh time (%) = 1.54973 (8.37683) +Comm time (%) = 0.540591 (2.92209) +Outpt time (%) = 0.0597088 (0.322747) +Other time (%) = 4.27755 (23.1217) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 747 ave 747 max 747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13861 ave 13861 max 13861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13861 +Ave neighs/atom = 4.62033 +Neighbor list builds = 807 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.9Jan12.linux.4 b/examples/pour/log.pour.9Jan12.linux.4 new file mode 100644 index 0000000000..a2972c8348 --- /dev/null +++ b/examples/pour/log.pour.9Jan12.linux.4 @@ -0,0 +1,140 @@ +LAMMPS (10 Jan 2012) +# Pour granular particles into chute container, then induce flow + +atom_style sphere +boundary p p fm +newton off +communicate single vel yes + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 2 by 2 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +dump id all atom 1000 dump.pour +run 25000 +Memory usage per processor = 9.33681 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1425.0863 12.9927 6600 + 4000 804 1724.8627 47.36161 6600 + 5000 804 1599.9516 63.808734 6600 + 6000 804 1359.1774 63.495338 6600 + 7000 1206 1532.7896 68.602762 6600 + 8000 1206 1403.0157 62.695773 6600 + 9000 1206 1247.1628 52.19506 6600 + 10000 1608 1387.5362 50.008374 6600 + 11000 1608 1228.9965 56.530496 6600 + 12000 1608 1182.7545 41.38682 6600 + 13000 2010 1319.2313 50.362256 6600 + 14000 2010 1190.8341 41.724733 6600 + 15000 2010 988.00931 42.639716 6600 + 16000 2412 1031.9305 42.375533 6600 + 17000 2412 1023.2524 38.401997 6600 + 18000 2412 888.81798 40.234895 6600 + 19000 2814 1013.2166 37.977584 6600 + 20000 2814 961.0454 42.964962 6600 + 21000 2814 756.00399 43.054932 6600 + 22000 2814 503.12293 39.636291 6600 + 23000 3000 412.84921 37.815016 6600 + 24000 3000 353.49951 20.864487 6600 + 25000 3000 222.50381 24.26074 6600 +Loop time of 2.95472 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 1.40256 (47.4686) +Neigh time (%) = 0.270042 (9.13935) +Comm time (%) = 0.360771 (12.21) +Outpt time (%) = 0.0365846 (1.23818) +Other time (%) = 0.88476 (29.9439) + +Nlocal: 750 ave 767 max 734 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 380.5 ave 388 max 372 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 3552 ave 3598 max 3519 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 14208 +Ave neighs/atom = 4.736 +Neighbor list builds = 1152 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 10.1161 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 222.50381 24.26074 6600 + 26000 3000 103.84389 17.673297 6600 + 27000 3000 117.46883 12.700769 6600 + 28000 3000 202.8228 11.854593 6600 + 29000 3000 338.12554 14.379583 6600 + 30000 3000 530.86986 19.321511 6600 + 31000 3000 824.66397 26.939631 6600 + 32000 3000 1155.8653 30.710187 6600 + 33000 3000 1546.6549 39.339113 6600 + 34000 3000 1977.8218 45.981666 6600 + 35000 3000 2493.4385 56.240346 6600 + 36000 3000 3128.6938 61.747587 6600 + 37000 3000 3751.9442 68.433001 6600 + 38000 3000 4449.2141 80.107271 6600 + 39000 3000 5236.7855 88.674736 6600 + 40000 3000 6065.0048 98.949373 6600 + 41000 3000 6988.557 108.17154 6600 + 42000 3000 7978.2872 122.87119 6600 + 43000 3000 9163.9553 140.17673 6600 + 44000 3000 10400.417 145.57715 6600 + 45000 3000 11691.456 177.59735 6600 + 46000 3000 13208.301 188.38293 6600 + 47000 3000 14621.935 175.09272 6600 + 48000 3000 15911.432 200.24219 6600 + 49000 3000 17240.493 211.19416 6600 + 50000 3000 18716.039 229.23732 6600 +Loop time of 5.63779 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 3.14085 (55.7107) +Neigh time (%) = 0.425642 (7.5498) +Comm time (%) = 0.570795 (10.1244) +Outpt time (%) = 0.0593259 (1.05229) +Other time (%) = 1.44118 (25.5628) + +Nlocal: 750 ave 767 max 738 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 403.75 ave 414 max 396 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 3687.25 ave 3795 max 3643 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 14749 +Ave neighs/atom = 4.91633 +Neighbor list builds = 832 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.0.9Jan12.linux.4 b/examples/prd/log.prd.0.9Jan12.linux.4 new file mode 100644 index 0000000000..f2ed43e07f --- /dev/null +++ b/examples/prd/log.prd.0.9Jan12.linux.4 @@ -0,0 +1,630 @@ +LAMMPS (10 Jan 2012) +Processor partition = 0 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.193194 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.189124 (97.8932) +Neigh time (%) = 0.00134206 (0.694669) +Comm time (%) = 0.000858307 (0.444272) +Outpt time (%) = 8.13007e-05 (0.0420825) +Other time (%) = 0.00178862 (0.925814) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199) +Memory usage per processor = 3.73877 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.054163 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583 + 120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616 + 130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152 + 140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763 + 150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015 + 160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695 + 170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367 + 180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757 + 190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932 + 200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756 +Loop time of 0.218796 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 100 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756 + 110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63 + 120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758 + 130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761 + 140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31 + 150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918 + 160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003 + 170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598 + 180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663 + 190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134 + 200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302 +Loop time of 0.225404 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302 + 216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178 +Loop time of 0.0421531 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 200 1868.7353 -2083.245 -2083.245 15572.348 -15572.348 + 210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566 + 220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872 + 230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661 + 240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421 + 250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588 + 260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037 + 270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399 + 280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416 + 290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316 + 300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782 +Loop time of 0.229863 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782 + 318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671 +Loop time of 0.0474689 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782 + 310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457 + 320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15 + 330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437 + 340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367 + 350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306 + 360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287 + 370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52 + 380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779 + 390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979 + 400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828 +Loop time of 0.227062 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 300 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828 + 310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957 + 320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441 + 330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171 + 340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977 + 350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204 + 360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732 + 370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68 + 380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839 + 390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286 + 400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79 +Loop time of 0.227389 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79 + 417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067 +Loop time of 0.042871 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79 + 410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569 + 420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226 + 430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107 + 440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729 + 450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826 + 460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633 + 470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061 + 480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764 + 490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974 + 500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614 +Loop time of 0.229265 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614 + 517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128 +Loop time of 0.0424261 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614 + 510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531 + 520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708 + 530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223 + 540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516 + 550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172 + 560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136 + 570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332 + 580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734 + 590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344 + 600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158 +Loop time of 0.227968 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158 + 619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704 +Loop time of 0.0435331 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158 + 610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463 + 620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051 + 630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625 + 640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13 + 650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796 + 660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317 + 670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998 + 680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631 + 690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541 + 700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605 +Loop time of 0.226393 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605 + 716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495 +Loop time of 0.0363538 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 700 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346 + 710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828 + 720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038 + 730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708 + 740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078 + 750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541 + 760 1799.948 -2092.108 -2092.108 13287.26 -13287.26 + 770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436 + 780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411 + 790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412 + 800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9 +Loop time of 0.226539 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9 + 817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666 +Loop time of 0.045238 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9 + 810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576 + 820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224 + 830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119 + 840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31 + 850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987 + 860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068 + 870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506 + 880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351 + 890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955 + 900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469 +Loop time of 0.227415 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 800 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469 + 810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086 + 820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749 + 830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198 + 840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644 + 850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086 + 860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131 + 870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754 + 880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095 + 890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854 + 900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558 +Loop time of 0.227548 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558 + 919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803 +Loop time of 0.048948 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128 + 910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3 + 920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204 + 930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782 + 940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554 + 950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919 + 960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387 + 970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406 + 980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703 + 990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164 + 1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459 +Loop time of 0.227442 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459 + 1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317 +Loop time of 0.042254 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459 + 1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089 + 1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518 + 1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085 + 1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174 + 1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637 + 1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182 + 1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944 + 1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705 + 1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571 + 1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172 +Loop time of 0.225438 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172 + 1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188 + 1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488 + 1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316 + 1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654 + 1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979 + 1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764 + 1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534 + 1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776 + 1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326 + 1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818 +Loop time of 0.226201 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818 + 1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106 +Loop time of 0.0410688 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818 + 1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151 + 1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616 + 1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362 + 1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837 + 1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683 + 1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416 + 1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976 + 1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057 + 1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023 + 1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665 +Loop time of 0.226756 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665 + 1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317 +Loop time of 0.047081 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665 + 1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593 + 1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806 + 1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149 + 1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686 + 1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967 + 1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61 + 1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579 + 1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041 + 1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805 + 1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68 +Loop time of 0.228955 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68 + 1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263 +Loop time of 0.0523891 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68 + 1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969 + 1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403 + 1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027 + 1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257 + 1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156 + 1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098 + 1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888 + 1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35 + 1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305 + 1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564 +Loop time of 0.226615 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564 + 1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256 +Loop time of 0.045079 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943 + 1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789 + 1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52 + 1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125 + 1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104 + 1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892 + 1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924 + 1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466 + 1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17 + 1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424 + 1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53 +Loop time of 0.228456 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53 + 1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704 +Loop time of 0.051872 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668 + 1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858 + 1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289 + 1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328 + 1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92 + 1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389 + 1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476 + 1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89 + 1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031 + 1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78 + 1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472 +Loop time of 0.226932 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472 + 1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808 +Loop time of 0.0423861 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472 + 1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399 + 1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368 + 1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308 + 1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172 + 1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862 + 1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528 + 1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613 + 1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263 + 1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239 + 1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592 +Loop time of 0.226488 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592 + 1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847 + 1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584 + 1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487 + 1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207 + 1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101 + 1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96 + 1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735 + 1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439 + 1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132 + 1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182 +Loop time of 0.22924 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182 + 1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906 +Loop time of 0.04285 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182 + 1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091 + 1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531 + 1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773 + 1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459 + 1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956 + 1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105 + 1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6 + 1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139 + 1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764 + 1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545 +Loop time of 0.227876 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545 + 1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782 +Loop time of 0.0527811 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91 + 1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656 + 1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352 + 1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276 + 1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193 + 1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954 + 1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777 + 1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981 + 1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534 + 1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745 + 1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816 +Loop time of 0.228732 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816 + 1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888 +Loop time of 0.0546579 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816 + 1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264 + 1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427 + 1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211 + 1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687 + 1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15 + 1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665 + 1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661 + 1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298 + 1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535 + 2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32 +Loop time of 0.225392 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32 + 1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878 + 1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087 + 1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625 + 1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553 + 1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959 + 1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482 + 1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461 + 1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457 + 1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338 + 2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588 +Loop time of 0.225257 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588 + 2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768 +Loop time of 0.05128 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588 + 2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804 + 2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819 + 2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472 + 2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689 + 2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557 + 2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192 + 2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946 + 2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852 + 2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933 + 2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987 +Loop time of 0.228941 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987 + 2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275 +Loop time of 0.0467501 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.66248 Mbytes +Step Temp PotEng pe Press press + 2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026 +Loop time of 7.15226 on 1 procs for 17 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.35059 (18.8834) + Dynamics time (%) = 4.55177 (63.6411) + Quench time (%) = 0.919441 (12.8553) + Other time (%) = 0.0736308 (1.02948) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 96 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.1.9Jan12.linux.4 b/examples/prd/log.prd.1.9Jan12.linux.4 new file mode 100644 index 0000000000..f2a39a4161 --- /dev/null +++ b/examples/prd/log.prd.1.9Jan12.linux.4 @@ -0,0 +1,630 @@ +LAMMPS (10 Jan 2012) +Processor partition = 1 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.199531 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.195381 (97.92) +Neigh time (%) = 0.00138903 (0.696146) +Comm time (%) = 0.000852823 (0.427414) +Outpt time (%) = 6.96182e-05 (0.034891) +Other time (%) = 0.00183868 (0.921504) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199) +Memory usage per processor = 3.73877 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.05426 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664 + 120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166 + 130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818 + 140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633 + 150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259 + 160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113 + 170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305 + 180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398 + 190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673 + 200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399 +Loop time of 0.219425 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399 + 110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684 + 120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251 + 130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132 + 140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224 + 150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78 + 160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007 + 170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251 + 180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074 + 190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338 + 200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444 +Loop time of 0.227457 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444 + 222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053 +Loop time of 0.051192 on 1 procs for 22 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444 + 210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948 + 220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573 + 230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066 + 240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701 + 250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64 + 260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65 + 270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612 + 280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795 + 290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458 + 300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622 +Loop time of 0.227711 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622 + 320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746 +Loop time of 0.0571289 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622 + 310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591 + 320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983 + 330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946 + 340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277 + 350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649 + 360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995 + 370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93 + 380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845 + 390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404 + 400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936 +Loop time of 0.227479 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936 + 310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322 + 320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031 + 330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669 + 340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506 + 350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842 + 360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539 + 370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708 + 380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765 + 390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075 + 400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087 +Loop time of 0.227269 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087 + 420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364 +Loop time of 0.0570951 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087 + 410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72 + 420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358 + 430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662 + 440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997 + 450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107 + 460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36 + 470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287 + 480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764 + 490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626 + 500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721 +Loop time of 0.226688 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721 + 520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638 +Loop time of 0.0549002 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721 + 510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37 + 520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884 + 530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285 + 540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952 + 550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572 + 560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116 + 570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271 + 580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365 + 590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416 + 600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9 +Loop time of 0.227686 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9 + 620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081 +Loop time of 0.050616 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9 + 610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278 + 620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886 + 630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932 + 640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863 + 650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031 + 660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055 + 670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242 + 680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359 + 690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405 + 700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781 +Loop time of 0.227343 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781 + 718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887 +Loop time of 0.046087 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204 + 710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032 + 720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775 + 730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094 + 740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923 + 750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764 + 760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379 + 770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061 + 780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665 + 790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179 + 800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776 +Loop time of 0.227306 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776 + 818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803 +Loop time of 0.0474691 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776 + 810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873 + 820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104 + 830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897 + 840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756 + 850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396 + 860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266 + 870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61 + 880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796 + 890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672 + 900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819 +Loop time of 0.225055 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819 + 810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557 + 820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597 + 830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802 + 840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292 + 850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469 + 860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104 + 870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925 + 880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258 + 890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674 + 900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18 +Loop time of 0.226523 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18 + 920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134 +Loop time of 0.0547321 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552 + 910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248 + 920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766 + 930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318 + 940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525 + 950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181 + 960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854 + 970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261 + 980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854 + 990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329 + 1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493 +Loop time of 0.228535 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493 + 1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555 +Loop time of 0.0493231 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493 + 1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347 + 1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14 + 1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317 + 1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527 + 1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017 + 1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09 + 1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224 + 1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343 + 1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144 + 1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81 +Loop time of 0.224829 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81 + 1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817 + 1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779 + 1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751 + 1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877 + 1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61 + 1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689 + 1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458 + 1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987 + 1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317 + 1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821 +Loop time of 0.226567 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821 + 1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864 +Loop time of 0.047663 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821 + 1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839 + 1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243 + 1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965 + 1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101 + 1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548 + 1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506 + 1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127 + 1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524 + 1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857 + 1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347 +Loop time of 0.228073 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347 + 1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276 +Loop time of 0.0486791 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347 + 1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029 + 1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768 + 1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426 + 1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94 + 1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743 + 1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489 + 1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348 + 1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305 + 1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108 + 1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554 +Loop time of 0.227671 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554 + 1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568 +Loop time of 0.052906 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554 + 1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338 + 1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237 + 1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468 + 1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444 + 1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213 + 1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575 + 1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4 + 1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284 + 1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794 + 1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79 +Loop time of 0.227602 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79 + 1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069 +Loop time of 0.0461481 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043 + 1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596 + 1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095 + 1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13 + 1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678 + 1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821 + 1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78 + 1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008 + 1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096 + 1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287 + 1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565 +Loop time of 0.227244 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565 + 1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333 +Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426 + 1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74 + 1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834 + 1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599 + 1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273 + 1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623 + 1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743 + 1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995 + 1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322 + 1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481 + 1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416 +Loop time of 0.225425 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416 + 1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156 +Loop time of 0.0541222 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416 + 1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525 + 1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761 + 1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402 + 1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808 + 1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305 + 1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077 + 1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768 + 1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573 + 1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825 + 1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996 +Loop time of 0.224672 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996 + 1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473 + 1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338 + 1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766 + 1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924 + 1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815 + 1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225 + 1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054 + 1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771 + 1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207 + 1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358 +Loop time of 0.226852 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358 + 1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586 +Loop time of 0.041991 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358 + 1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557 + 1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836 + 1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721 + 1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819 + 1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372 + 1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333 + 1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968 + 1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365 + 1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058 + 1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228 +Loop time of 0.229047 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228 + 1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762 +Loop time of 0.053695 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856 + 1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243 + 1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549 + 1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297 + 1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17 + 1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69 + 1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983 + 1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361 + 1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028 + 1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252 + 1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928 +Loop time of 0.229312 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928 + 1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902 +Loop time of 0.05761 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928 + 1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919 + 1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939 + 1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542 + 1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958 + 1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929 + 1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842 + 1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756 + 1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969 + 1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415 + 2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233 +Loop time of 0.226889 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233 + 1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046 + 1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655 + 1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562 + 1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371 + 1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034 + 1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547 + 1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047 + 1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525 + 1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972 + 2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599 +Loop time of 0.226081 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599 + 2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137 +Loop time of 0.0416958 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599 + 2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493 + 2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443 + 2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177 + 2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862 + 2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966 + 2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474 + 2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691 + 2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157 + 2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045 + 2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984 +Loop time of 0.228604 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984 + 2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471 +Loop time of 0.0485499 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46 +Loop time of 7.15227 on 1 procs for 18 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.34835 (18.852) + Dynamics time (%) = 4.549 (63.6021) + Quench time (%) = 1.01463 (14.1861) + Other time (%) = 0.0759022 (1.06123) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 95 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.2.9Jan12.linux.4 b/examples/prd/log.prd.2.9Jan12.linux.4 new file mode 100644 index 0000000000..a0e03ffa5e --- /dev/null +++ b/examples/prd/log.prd.2.9Jan12.linux.4 @@ -0,0 +1,630 @@ +LAMMPS (10 Jan 2012) +Processor partition = 2 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.194531 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.190471 (97.9129) +Neigh time (%) = 0.00134182 (0.689772) +Comm time (%) = 0.000848055 (0.435949) +Outpt time (%) = 7.72476e-05 (0.0397097) +Other time (%) = 0.00179291 (0.921657) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199) +Memory usage per processor = 3.73877 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.0546598 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938 + 120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699 + 130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109 + 140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317 + 150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809 + 160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608 + 170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592 + 180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611 + 190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547 + 200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098 +Loop time of 0.218632 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098 + 110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606 + 120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677 + 130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487 + 140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993 + 150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119 + 160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112 + 170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35 + 180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066 + 190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019 + 200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298 +Loop time of 0.22704 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298 + 217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206 +Loop time of 0.037106 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593 + 210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659 + 220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087 + 230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752 + 240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538 + 250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541 + 260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353 + 270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786 + 280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75 + 290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325 + 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 +Loop time of 0.226948 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 + 317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969 +Loop time of 0.044131 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 + 310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009 + 320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98 + 330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512 + 340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26 + 350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869 + 360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402 + 370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063 + 380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149 + 390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039 + 400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443 +Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443 + 310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448 + 320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269 + 330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6 + 340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286 + 350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734 + 360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553 + 370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622 + 380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591 + 390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163 + 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 +Loop time of 0.226438 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 + 421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643 +Loop time of 0.0584321 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 + 410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359 + 420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668 + 430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296 + 440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911 + 450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562 + 460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449 + 470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668 + 480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724 + 490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512 + 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 +Loop time of 0.226524 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 + 519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063 +Loop time of 0.0513601 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 + 510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915 + 520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136 + 530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704 + 540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888 + 550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337 + 560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871 + 570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288 + 580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55 + 590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988 + 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 +Loop time of 0.227256 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 + 621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378 +Loop time of 0.058917 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 + 610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057 + 620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587 + 630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432 + 640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818 + 650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551 + 660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304 + 670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746 + 680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391 + 690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2 + 700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838 +Loop time of 0.22626 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838 + 720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358 +Loop time of 0.0443921 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534 + 710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569 + 720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3 + 730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067 + 740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329 + 750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579 + 760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535 + 770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555 + 780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044 + 790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126 + 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 +Loop time of 0.226974 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 + 819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075 +Loop time of 0.0485699 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 + 810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119 + 820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218 + 830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768 + 840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679 + 850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917 + 860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24 + 870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946 + 880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106 + 890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793 + 900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327 +Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327 + 810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32 + 820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883 + 830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86 + 840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951 + 850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462 + 860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696 + 870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623 + 880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4 + 890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702 + 900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748 +Loop time of 0.228267 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748 + 919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087 +Loop time of 0.049171 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686 + 910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827 + 920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428 + 930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917 + 940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164 + 950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741 + 960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855 + 970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795 + 980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272 + 990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959 + 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 +Loop time of 0.228576 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 + 1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786 +Loop time of 0.04145 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 + 1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195 + 1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292 + 1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132 + 1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279 + 1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512 + 1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719 + 1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746 + 1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209 + 1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344 + 1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622 +Loop time of 0.223155 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622 + 1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601 + 1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976 + 1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923 + 1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453 + 1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281 + 1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124 + 1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274 + 1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34 + 1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749 + 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 +Loop time of 0.22732 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 + 1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362 +Loop time of 0.0412889 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 + 1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16 + 1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565 + 1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496 + 1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503 + 1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293 + 1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472 + 1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384 + 1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894 + 1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868 + 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 +Loop time of 0.226668 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 + 1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115 +Loop time of 0.0441182 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 + 1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012 + 1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811 + 1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56 + 1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344 + 1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331 + 1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935 + 1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391 + 1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639 + 1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06 + 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 +Loop time of 0.229218 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 + 1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005 +Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 + 1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669 + 1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24 + 1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778 + 1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149 + 1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096 + 1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108 + 1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012 + 1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479 + 1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696 + 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 +Loop time of 0.227635 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 + 1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068 +Loop time of 0.044939 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 + 1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235 + 1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805 + 1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244 + 1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802 + 1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448 + 1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958 + 1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353 + 1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303 + 1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855 + 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 +Loop time of 0.228696 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 + 1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899 +Loop time of 0.0427539 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 + 1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395 + 1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819 + 1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185 + 1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254 + 1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637 + 1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891 + 1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247 + 1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055 + 1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307 + 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 +Loop time of 0.228001 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 + 1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326 +Loop time of 0.0451331 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 + 1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025 + 1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482 + 1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019 + 1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929 + 1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138 + 1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169 + 1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478 + 1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737 + 1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716 + 1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805 +Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805 + 1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864 + 1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707 + 1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325 + 1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512 + 1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385 + 1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854 + 1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146 + 1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372 + 1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004 + 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 +Loop time of 0.227535 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 + 1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072 +Loop time of 0.038758 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 + 1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116 + 1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452 + 1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059 + 1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965 + 1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163 + 1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699 + 1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233 + 1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094 + 1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34 + 1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453 +Loop time of 0.228311 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453 + 1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239 +Loop time of 0.042892 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46 + 1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58 + 1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572 + 1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867 + 1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443 + 1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329 + 1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747 + 1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245 + 1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23 + 1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356 + 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 +Loop time of 0.226686 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 + 1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843 +Loop time of 0.0561171 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 + 1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771 + 1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014 + 1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469 + 1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14 + 1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133 + 1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404 + 1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516 + 1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446 + 1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149 + 2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669 +Loop time of 0.226301 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669 + 1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624 + 1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545 + 1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457 + 1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369 + 1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563 + 1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247 + 1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655 + 1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386 + 1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308 + 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 +Loop time of 0.228493 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 + 2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879 +Loop time of 0.0509 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 + 2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567 + 2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426 + 2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003 + 2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959 + 2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92 + 2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673 + 2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935 + 2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746 + 2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395 + 2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983 +Loop time of 0.226199 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983 + 2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542 +Loop time of 0.048214 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708 +Loop time of 7.15228 on 1 procs for 18 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.34597 (18.8187) + Dynamics time (%) = 4.54905 (63.6027) + Quench time (%) = 0.940575 (13.1507) + Other time (%) = 0.0726786 (1.01616) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 98 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.3.9Jan12.linux.4 b/examples/prd/log.prd.3.9Jan12.linux.4 new file mode 100644 index 0000000000..2046fac435 --- /dev/null +++ b/examples/prd/log.prd.3.9Jan12.linux.4 @@ -0,0 +1,630 @@ +LAMMPS (10 Jan 2012) +Processor partition = 3 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.200245 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.196106 (97.9332) +Neigh time (%) = 0.00138807 (0.693188) +Comm time (%) = 0.000854492 (0.426724) +Outpt time (%) = 7.39098e-05 (0.0369097) +Other time (%) = 0.00182223 (0.910002) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199) +Memory usage per processor = 3.73877 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.0545528 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034 + 120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276 + 130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647 + 140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681 + 150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473 + 160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638 + 170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04 + 180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961 + 190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706 + 200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283 +Loop time of 0.220981 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283 + 110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987 + 120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238 + 130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515 + 140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4 + 150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749 + 160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483 + 170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286 + 180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089 + 190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324 + 200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464 +Loop time of 0.227842 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464 + 218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117 +Loop time of 0.0460188 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201 + 210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652 + 220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872 + 230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435 + 240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702 + 250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861 + 260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039 + 270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202 + 280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125 + 290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805 + 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 +Loop time of 0.231957 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 + 320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615 +Loop time of 0.054142 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 + 310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856 + 320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875 + 330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012 + 340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902 + 350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408 + 360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055 + 370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576 + 380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39 + 390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254 + 400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728 +Loop time of 0.225539 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728 + 310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201 + 320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356 + 330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586 + 340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72 + 350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418 + 360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182 + 370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081 + 380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114 + 390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83 + 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 +Loop time of 0.226355 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 + 418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757 +Loop time of 0.0465908 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 + 410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844 + 420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557 + 430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621 + 440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932 + 450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679 + 460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008 + 470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632 + 480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299 + 490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565 + 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 +Loop time of 0.224752 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 + 519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596 +Loop time of 0.0457649 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 + 510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662 + 520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304 + 530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83 + 540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084 + 550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732 + 560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277 + 570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721 + 580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519 + 590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945 + 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 +Loop time of 0.227344 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 + 620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581 +Loop time of 0.0512102 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 + 610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644 + 620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817 + 630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865 + 640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404 + 650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708 + 660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295 + 670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649 + 680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22 + 690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403 + 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 +Loop time of 0.22911 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 + 718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455 +Loop time of 0.047549 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 + 710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6 + 720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825 + 730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918 + 740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945 + 750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021 + 760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105 + 770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204 + 780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768 + 790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397 + 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 +Loop time of 0.227638 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 + 817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542 +Loop time of 0.0444729 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 + 810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719 + 820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66 + 830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192 + 840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282 + 850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193 + 860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405 + 870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894 + 880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359 + 890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76 + 900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534 +Loop time of 0.227705 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534 + 810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119 + 820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485 + 830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961 + 840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794 + 850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503 + 860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263 + 870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996 + 880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917 + 890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625 + 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 +Loop time of 0.226983 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 + 917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627 +Loop time of 0.043222 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 + 910 1790.47 -2080.925 -2080.925 13187.347 -13187.347 + 920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894 + 930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505 + 940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691 + 950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355 + 960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626 + 970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59 + 980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07 + 990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385 + 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 +Loop time of 0.227145 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 + 1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364 +Loop time of 0.0538819 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 + 1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832 + 1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022 + 1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949 + 1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661 + 1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843 + 1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623 + 1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879 + 1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082 + 1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082 + 1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012 +Loop time of 0.226134 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012 + 1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611 + 1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563 + 1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095 + 1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55 + 1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354 + 1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125 + 1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493 + 1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577 + 1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925 + 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 +Loop time of 0.227753 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 + 1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544 +Loop time of 0.044637 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 + 1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261 + 1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558 + 1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035 + 1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431 + 1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76 + 1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034 + 1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282 + 1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746 + 1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914 + 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 +Loop time of 0.231579 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 + 1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778 +Loop time of 0.0571249 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 + 1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914 + 1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479 + 1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738 + 1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449 + 1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439 + 1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571 + 1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515 + 1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016 + 1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552 + 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 +Loop time of 0.231616 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 + 1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837 +Loop time of 0.0559161 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 + 1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547 + 1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211 + 1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772 + 1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797 + 1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817 + 1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097 + 1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379 + 1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656 + 1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219 + 1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723 +Loop time of 0.231967 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723 + 1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838 +Loop time of 0.0533779 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184 + 1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536 + 1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627 + 1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715 + 1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414 + 1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965 + 1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77 + 1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602 + 1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225 + 1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781 + 1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652 +Loop time of 0.227673 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652 + 1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847 +Loop time of 0.0443079 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172 + 1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236 + 1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037 + 1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301 + 1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629 + 1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733 + 1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206 + 1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847 + 1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635 + 1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258 + 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 +Loop time of 0.227694 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 + 1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447 +Loop time of 0.038959 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 + 1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386 + 1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885 + 1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909 + 1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386 + 1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514 + 1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903 + 1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144 + 1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317 + 1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1 + 1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488 +Loop time of 0.228129 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488 + 1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247 + 1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998 + 1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126 + 1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69 + 1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397 + 1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688 + 1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018 + 1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552 + 1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903 + 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 +Loop time of 0.228841 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 + 1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377 +Loop time of 0.0428541 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 + 1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243 + 1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601 + 1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894 + 1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533 + 1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848 + 1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064 + 1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963 + 1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014 + 1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248 + 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 +Loop time of 0.232462 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 + 1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668 +Loop time of 0.043287 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 + 1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391 + 1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159 + 1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375 + 1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565 + 1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817 + 1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618 + 1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292 + 1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631 + 1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932 + 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 +Loop time of 0.227046 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 + 1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973 +Loop time of 0.0440671 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 + 1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912 + 1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47 + 1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037 + 1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245 + 1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868 + 1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49 + 1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606 + 1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175 + 1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966 + 2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455 +Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455 + 1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202 + 1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434 + 1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28 + 1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256 + 1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916 + 1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967 + 1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799 + 1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558 + 1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423 + 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 +Loop time of 0.227497 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 + 2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359 +Loop time of 0.0472109 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 + 2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707 + 2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448 + 2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216 + 2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533 + 2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553 + 2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678 + 2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389 + 2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735 + 2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774 + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 +Loop time of 0.224497 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 + 2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903 +Loop time of 0.0529981 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.58618 Mbytes +Step Temp PotEng pe Press press + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 +Loop time of 7.15221 on 1 procs for 19 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.35367 (18.9266) + Dynamics time (%) = 4.56775 (63.8649) + Quench time (%) = 0.957592 (13.3888) + Other time (%) = 0.0734553 (1.02703) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 98 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.9Jan12.linux.4 b/examples/prd/log.prd.9Jan12.linux.4 new file mode 100644 index 0000000000..77d0fb331a --- /dev/null +++ b/examples/prd/log.prd.9Jan12.linux.4 @@ -0,0 +1,12 @@ +LAMMPS (10 Jan 2012) +Running on 4 partitions of processors +Step CPU Clock Event Correlated Coincident Replica +100 0.000 0 0 0 0 0 +200 0.507 400 1 0 4 1 +700 2.190 2100 2 0 2 3 +900 2.991 2600 3 0 1 3 +1400 4.674 4300 4 0 1 2 +1500 4.963 4400 5 1 1 2 +1800 6.052 5300 6 0 2 3 +2100 7.149 6200 7 0 1 3 +Loop time of 7.15226 on 4 procs for 2000 steps with 511 atoms diff --git a/examples/reax/log.reax.rdx.9Jan12.linux.1 b/examples/reax/log.reax.rdx.9Jan12.linux.1 new file mode 100644 index 0000000000..1aa67dda66 --- /dev/null +++ b/examples/reax/log.reax.rdx.9Jan12.linux.1 @@ -0,0 +1,170 @@ +LAMMPS (10 Jan 2012) +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 10.0 0 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reax.rdx +dump 1 all custom 1 dump.reax.rdx id type q xs ys zs + +run 100 +Memory usage per processor = 2.21676 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -2047.6193 -2047.6193 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57917 0 177.96195 + 1 0.17729257 -2047.6351 -2047.6245 1302.8598 -3290.4955 -45.636967 38.789181 0 64.424892 0 -49.375516 0 -12.04864 -10.816863 1332.1526 -252.58938 0 177.96112 + 2 0.61943411 -2047.6752 -2047.6383 1021.8468 -3290.0429 -45.863414 38.754281 0 64.405628 0 -49.396435 0 -12.141947 -10.769089 1332.0375 -252.68399 0 178.02512 + 3 1.1359535 -2047.7292 -2047.6615 668.22012 -3289.3948 -46.188349 38.700785 0 64.374192 0 -49.426931 0 -12.271547 -10.698951 1331.8843 -252.79663 0 178.08872 + 4 1.5763627 -2047.7893 -2047.6954 329.5292 -3288.6685 -46.553602 38.635308 0 64.332347 0 -49.462048 0 -12.409557 -10.617427 1331.7273 -252.93214 0 178.15899 + 5 1.8972502 -2047.7352 -2047.6221 52.254945 -3287.9703 -46.905822 38.565966 0 64.283217 0 -49.496945 0 -12.531215 -10.535327 1331.5878 -253.02457 0 178.29196 + 6 2.1428043 -2047.7867 -2047.6589 -150.27778 -3287.3774 -47.205572 38.501034 0 64.230854 0 -49.527561 0 -12.618827 -10.461575 1331.4716 -253.12871 0 178.32949 + 7 2.3931301 -2047.8411 -2047.6984 -279.56888 -3286.9394 -47.428766 38.447638 0 64.179608 0 -49.550828 0 -12.662327 -10.402552 1331.3774 -253.19307 0 178.33125 + 8 2.7163824 -2047.7765 -2047.6145 -341.77191 -3286.6841 -47.564114 38.410694 0 64.133562 0 -49.564645 0 -12.658017 -10.362104 1331.3036 -253.15871 0 178.36736 + 9 3.1373572 -2047.8482 -2047.6612 -345.75021 -3286.6236 -47.609801 38.392337 0 64.096348 0 -49.567835 0 -12.607134 -10.341756 1331.2528 -253.21491 0 178.37536 + 10 3.6258172 -2047.9367 -2047.7206 -299.3677 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191 + 11 4.0774819 -2047.9388 -2047.6957 -152.67834 -3287.0738 -47.45798 38.405762 0 64.061833 0 -49.542022 0 -12.387756 -10.444213 1331.253 -252.96545 0 178.2118 + 12 4.4059883 -2048.0651 -2047.8025 -19.83339 -3287.3785 -47.299275 38.429479 0 64.069944 0 -49.51478 0 -12.231965 -10.541991 1331.1623 -252.9065 0 178.14616 + 13 4.5696709 -2048.1163 -2047.8438 89.031131 -3287.5907 -47.120628 38.456875 0 64.093723 0 -49.48086 0 -12.061365 -10.590477 1330.9268 -252.7704 0 178.02071 + 14 4.5292629 -2048.1509 -2047.8809 184.99361 -3287.7342 -46.945908 38.481855 0 64.133676 0 -49.443844 0 -11.894586 -10.630355 1330.6213 -252.58485 0 177.84597 + 15 4.3080728 -2048.0187 -2047.7618 259.08141 -3287.8584 -46.79998 38.499221 0 64.190345 0 -49.408019 0 -11.75291 -10.654408 1330.3442 -252.24881 0 177.67006 + 16 4.0054984 -2047.9866 -2047.7478 295.1452 -3288.0045 -46.706741 38.505347 0 64.264076 0 -49.377843 0 -11.656714 -10.645964 1330.1788 -252.10538 0 177.56229 + 17 3.7365454 -2048.023 -2047.8002 308.28727 -3288.1892 -46.685034 38.498597 0 64.355208 0 -49.357284 0 -11.619855 -10.67973 1330.1723 -251.94333 0 177.42537 + 18 3.5553598 -2048.0383 -2047.8263 262.77689 -3288.3259 -46.749698 38.479152 0 64.463687 0 -49.349 0 -11.649122 -10.663445 1330.2579 -251.80554 0 177.30362 + 19 3.4492979 -2048.0654 -2047.8598 175.19312 -3288.3269 -46.902897 38.448826 0 64.589134 0 -49.353904 0 -11.74029 -10.637384 1330.3505 -251.75396 0 177.26146 + 20 3.4854377 -2048.066 -2047.8582 475.16845 -3288.1127 -47.135109 38.410455 0 64.729982 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238 + 21 3.6644743 -2048.0339 -2047.8154 322.43945 -3287.4815 -47.439791 38.338957 0 64.842336 0 -49.391187 0 -12.037419 -10.466406 1330.0588 -251.68721 0 177.22946 + 22 3.7684691 -2047.9822 -2047.7575 -6.4225926 -3286.5042 -47.785354 38.23892 0 64.931012 0 -49.412517 0 -12.18909 -10.349541 1329.517 -251.64384 0 177.21539 + 23 3.6581662 -2047.8835 -2047.6654 -366.17001 -3285.4261 -48.131073 38.126581 0 65.022116 0 -49.434818 0 -12.338703 -10.204547 1328.9001 -251.59067 0 177.19368 + 24 3.3424229 -2047.8405 -2047.6413 -634.89161 -3284.5564 -48.439646 38.02081 0 65.137469 0 -49.458852 0 -12.489944 -10.132405 1328.4467 -251.53413 0 177.16585 + 25 2.9320147 -2047.7876 -2047.6128 -806.23487 -3284.0314 -48.692929 37.939159 0 65.294101 0 -49.484737 0 -12.641981 -10.06839 1328.2377 -251.45345 0 177.11436 + 26 2.5498383 -2047.7333 -2047.5813 -856.30568 -3283.8979 -48.882631 37.893307 0 65.497388 0 -49.511409 0 -12.78991 -10.016311 1328.2835 -251.45234 0 177.14302 + 27 2.2896564 -2047.6894 -2047.5529 -792.15035 -3284.1089 -49.006436 37.886438 0 65.73897 0 -49.536216 0 -12.923848 -9.9792782 1328.5226 -251.52391 0 177.24116 + 28 2.1953279 -2047.7602 -2047.6293 -649.34235 -3284.5477 -49.064843 37.913247 0 65.998645 0 -49.55526 0 -13.030316 -9.9596855 1328.8432 -251.58997 0 177.23246 + 29 2.2746812 -2047.7191 -2047.5835 -480.5386 -3285.0694 -49.059624 37.962277 0 66.248359 0 -49.564229 0 -13.094927 -9.9590662 1329.1204 -251.59207 0 177.28922 + 30 2.5137626 -2047.6832 -2047.5333 -338.78448 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571 + 31 2.8705252 -2047.7918 -2047.6207 -261.4326 -3285.905 -48.87173 38.073096 0 66.605317 0 -49.539679 0 -13.055347 -10.014584 1329.2051 -251.52496 0 177.23603 + 32 3.2635131 -2047.7823 -2047.5877 -239.85838 -3286.144 -48.698989 38.114232 0 66.67803 0 -49.505443 0 -12.944463 -10.100635 1328.9976 -251.29263 0 177.11402 + 33 3.5790915 -2047.919 -2047.7057 -272.81371 -3286.2675 -48.486653 38.140456 0 66.681928 0 -49.460524 0 -12.779189 -10.214915 1328.661 -250.91112 0 176.71745 + 34 3.7157859 -2047.8509 -2047.6294 -366.24634 -3286.3002 -48.249737 38.154448 0 66.636284 0 -49.41103 0 -12.572509 -10.300515 1328.2382 -250.45877 0 176.41292 + 35 3.6401724 -2047.9476 -2047.7306 -462.29763 -3286.3612 -48.000983 38.162509 0 66.567443 0 -49.364907 0 -12.344936 -10.377699 1327.8584 -250.05056 0 175.96424 + 36 3.4154586 -2047.8414 -2047.6378 -506.67101 -3286.5886 -47.754199 38.172106 0 66.502916 0 -49.330405 0 -12.121629 -10.440348 1327.6678 -249.70257 0 175.75356 + 37 3.1648925 -2047.9481 -2047.7594 -462.33322 -3287.0652 -47.526179 38.189107 0 66.463757 0 -49.314208 0 -11.926014 -10.513399 1327.7612 -249.57666 0 175.55953 + 38 2.999693 -2047.8782 -2047.6993 -339.366 -3287.7646 -47.336728 38.215402 0 66.459891 0 -49.319815 0 -11.777148 -10.552379 1328.134 -249.54474 0 175.60793 + 39 2.9638638 -2047.9555 -2047.7788 -159.8588 -3288.5819 -47.203458 38.247999 0 66.488681 0 -49.346668 0 -11.685525 -10.572352 1328.711 -249.73922 0 175.72588 + 40 3.0282685 -2047.891 -2047.7104 30.336594 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405 + 41 3.1316157 -2047.966 -2047.7793 185.76175 -3289.9063 -47.148769 38.302051 0 66.582153 0 -49.443584 0 -11.675677 -10.5402 1329.9335 -250.49665 0 176.42744 + 42 3.2200391 -2047.8987 -2047.7067 267.78306 -3290.1078 -47.228237 38.306942 0 66.604604 0 -49.498297 0 -11.742793 -10.506057 1330.3082 -250.80732 0 176.77199 + 43 3.2603167 -2047.9772 -2047.7828 248.89514 -3289.8951 -47.364766 38.29047 0 66.588416 0 -49.546987 0 -11.844256 -10.467422 1330.412 -251.24021 0 177.09073 + 44 3.2199017 -2047.8506 -2047.6587 110.3257 -3289.2994 -47.537875 38.253998 0 66.529827 0 -49.584198 0 -11.971713 -10.380021 1330.2453 -251.43013 0 177.32356 + 45 3.0619734 -2047.8547 -2047.6722 -136.38229 -3288.4791 -47.719419 38.204799 0 66.439217 0 -49.607162 0 -12.117604 -10.288427 1329.917 -251.59234 0 177.38832 + 46 2.8063562 -2047.7324 -2047.5651 -401.33261 -3287.7047 -47.875914 38.1548 0 66.335706 0 -49.615969 0 -12.280201 -10.218262 1329.6327 -251.61481 0 177.45426 + 47 2.5140356 -2047.7803 -2047.6305 -614.67224 -3287.1803 -47.981301 38.118597 0 66.237922 0 -49.612786 0 -12.453199 -10.213521 1329.5324 -251.60413 0 177.37592 + 48 2.2367481 -2047.7358 -2047.6025 -757.57038 -3286.955 -48.021555 38.110214 0 66.16373 0 -49.600718 0 -12.623438 -10.225255 1329.6121 -251.56506 0 177.36915 + 49 2.041479 -2047.6985 -2047.5768 -793.66653 -3287.0103 -47.986996 38.139067 0 66.122819 0 -49.58293 0 -12.77354 -10.254916 1329.811 -251.40199 0 177.23938 + 50 1.9909741 -2047.6767 -2047.558 -711.0059 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323 + 51 2.0753438 -2047.6523 -2047.5286 -519.0659 -3287.7104 -47.667065 38.306663 0 66.127013 0 -49.538213 0 -12.937431 -10.368198 1330.2339 -251.52519 0 177.42666 + 52 2.1888895 -2047.7509 -2047.6204 -244.326 -3288.2254 -47.379502 38.424005 0 66.141153 0 -49.512409 0 -12.920435 -10.447817 1330.3529 -251.75808 0 177.57475 + 53 2.1985535 -2047.7359 -2047.6048 82.46493 -3288.7964 -47.022454 38.540573 0 66.132021 0 -49.484195 0 -12.829283 -10.536326 1330.4209 -251.87569 0 177.71493 + 54 2.0482615 -2047.7193 -2047.5972 431.56152 -3289.4009 -46.627524 38.63823 0 66.075701 0 -49.454205 0 -12.67156 -10.625721 1330.4921 -252.02296 0 177.87758 + 55 1.8981294 -2047.7216 -2047.6084 264.22498 -3290.0167 -46.241953 38.70287 0 65.95608 0 -49.424474 0 -12.467678 -10.705843 1330.6221 -252.13237 0 177.98632 + 56 1.8184602 -2047.7486 -2047.6402 647.6024 -3290.793 -45.897967 38.76022 0 65.818825 0 -49.406506 0 -12.280617 -10.768739 1330.9975 -252.33899 0 178.16065 + 57 1.8375171 -2047.8239 -2047.7143 974.19507 -3291.5734 -45.654424 38.8027 0 65.661285 0 -49.403355 0 -12.140626 -10.80466 1331.5525 -252.71345 0 178.44959 + 58 2.0619167 -2047.7443 -2047.6214 1141.4638 -3292.155 -45.559075 38.823968 0 65.479062 0 -49.415742 0 -12.067764 -10.807349 1332.1523 -252.87824 0 178.68343 + 59 2.491011 -2047.8459 -2047.6974 1100.4717 -3292.3483 -45.632858 38.819861 0 65.267782 0 -49.441542 0 -12.065671 -10.776125 1332.6386 -253.19647 0 178.88883 + 60 3.0218387 -2047.8023 -2047.6221 885.14837 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626 + 61 3.5161409 -2047.9077 -2047.6981 569.87371 -3291.2191 -46.209889 38.735187 0 64.755495 0 -49.513989 0 -12.21484 -10.636903 1332.8127 -253.79563 0 179.37923 + 62 3.8551967 -2047.8533 -2047.6234 221.83559 -3289.9812 -46.6204 38.664151 0 64.4663 0 -49.549588 0 -12.323532 -10.549157 1332.4468 -254.04704 0 179.6404 + 63 3.969202 -2047.9294 -2047.6928 -114.65266 -3288.4988 -47.042415 38.586152 0 64.172045 0 -49.579068 0 -12.433308 -10.462933 1331.8713 -254.29573 0 179.75335 + 64 3.8725443 -2047.8511 -2047.6202 -407.91586 -3286.9903 -47.432296 38.512738 0 63.889333 0 -49.60021 0 -12.536943 -10.386089 1331.2258 -254.36295 0 179.82988 + 65 3.6778717 -2047.9141 -2047.6948 -633.55766 -3285.6754 -47.757612 38.455001 0 63.633986 0 -49.612211 0 -12.631728 -10.32412 1330.6616 -254.56434 0 179.90077 + 66 3.5381635 -2047.8363 -2047.6254 -769.36047 -3284.7314 -47.996593 38.421432 0 63.418348 0 -49.615167 0 -12.715509 -10.280419 1330.3022 -254.62752 0 179.9883 + 67 3.5435881 -2047.9253 -2047.714 -806.13068 -3284.2528 -48.137126 38.416068 0 63.249463 0 -49.609505 0 -12.7834 -10.256664 1330.209 -254.68782 0 179.92752 + 68 3.6196623 -2047.9443 -2047.7285 -677.92385 -3284.2362 -48.17559 38.437561 0 63.132312 0 -49.595623 0 -12.826804 -10.356944 1330.3687 -254.53024 0 179.83857 + 69 3.6930058 -2048.0947 -2047.8746 -541.29535 -3284.4018 -48.129689 38.479947 0 63.060994 0 -49.573374 0 -12.827407 -10.432156 1330.518 -254.54815 0 179.75888 + 70 3.7978262 -2048.011 -2047.7846 -398.03835 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647 + 71 3.9049821 -2048.0816 -2047.8488 -255.77523 -3284.8125 -47.838119 38.584921 0 63.003598 0 -49.506582 0 -12.675929 -10.509738 1330.4258 -254.17081 0 179.41775 + 72 3.9503233 -2048.0102 -2047.7747 -132.79647 -3285.028 -47.624717 38.624864 0 62.99425 0 -49.465536 0 -12.525709 -10.551349 1330.2378 -253.90761 0 179.23577 + 73 3.8982748 -2048.0032 -2047.7708 -44.325756 -3285.31 -47.394039 38.644829 0 62.988146 0 -49.423629 0 -12.341526 -10.553364 1330.0799 -253.67153 0 178.97796 + 74 3.7933986 -2048.0378 -2047.8117 31.904217 -3285.7498 -47.167665 38.641193 0 62.986417 0 -49.385397 0 -12.141849 -10.579722 1330.0858 -253.33758 0 178.61084 + 75 3.7314315 -2047.9104 -2047.688 98.594 -3286.3824 -46.968769 38.614932 0 62.996306 0 -49.355843 0 -11.951856 -10.592807 1330.3254 -252.96171 0 178.36638 + 76 3.7377793 -2048.0027 -2047.7799 188.23802 -3287.1675 -46.819484 38.57132 0 63.030317 0 -49.339493 0 -11.793827 -10.641562 1330.7882 -252.72211 0 178.09146 + 77 3.7586551 -2047.9569 -2047.7328 241.61191 -3287.9092 -46.743553 38.518687 0 63.102985 0 -49.339044 0 -11.682774 -10.64531 1331.3039 -252.41247 0 177.84998 + 78 3.7787566 -2047.9821 -2047.7568 258.25252 -3288.4589 -46.752001 38.465602 0 63.223888 0 -49.354844 0 -11.628931 -10.602746 1331.7318 -252.40341 0 177.79737 + 79 3.7949437 -2048.0074 -2047.7811 266.35348 -3288.7502 -46.841249 38.418669 0 63.394683 0 -49.384407 0 -11.635872 -10.562349 1331.9993 -252.39336 0 177.74739 + 80 3.7467427 -2047.9462 -2047.7229 225.47962 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726 + 81 3.5749391 -2047.9376 -2047.7245 397.10221 -3288.6473 -47.191948 38.351879 0 63.849007 0 -49.462597 0 -11.815328 -10.358351 1332.0874 -252.64052 0 177.89019 + 82 3.3005858 -2047.8072 -2047.6104 371.82332 -3288.4052 -47.404754 38.316556 0 64.072501 0 -49.495217 0 -11.958963 -10.303741 1332.0402 -252.75561 0 178.08699 + 83 3.00685 -2047.7858 -2047.6065 554.36777 -3288.0688 -47.614613 38.274048 0 64.258389 0 -49.515085 0 -12.116246 -10.255566 1331.9409 -252.64573 0 177.95693 + 84 2.7814293 -2047.7659 -2047.6001 377.10491 -3287.5649 -47.809819 38.209321 0 64.370995 0 -49.515964 0 -12.257814 -10.21733 1331.7083 -252.33868 0 177.64992 + 85 2.6237727 -2047.744 -2047.5875 205.8225 -3286.952 -47.973334 38.131931 0 64.419988 0 -49.499068 0 -12.373924 -10.192152 1331.3595 -251.8514 0 177.18647 + 86 2.5162531 -2047.7232 -2047.5732 -97.79976 -3286.2825 -48.093853 38.051473 0 64.423119 0 -49.467754 0 -12.453925 -10.181067 1330.9043 -251.25564 0 176.63261 + 87 2.438659 -2047.6925 -2047.5472 -377.43146 -3285.6731 -48.161976 37.986938 0 64.416287 0 -49.429178 0 -12.496499 -10.18388 1330.4084 -250.61954 0 176.06005 + 88 2.4253045 -2047.7594 -2047.6148 -560.63873 -3285.2537 -48.172484 37.955847 0 64.433812 0 -49.391358 0 -12.503053 -10.199111 1329.957 -250.13311 0 175.54677 + 89 2.5131483 -2047.7368 -2047.587 -594.36125 -3285.1387 -48.123167 37.968582 0 64.49941 0 -49.361182 0 -12.476024 -10.224336 1329.639 -249.75309 0 175.23267 + 90 2.6678279 -2047.73 -2047.571 -443.01207 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454 + 91 2.7829303 -2047.8153 -2047.6494 -185.84175 -3285.9582 -47.855269 38.110388 0 64.787888 0 -49.336089 0 -12.327323 -10.326664 1329.5818 -249.45431 0 174.96246 + 92 2.7474533 -2047.7576 -2047.5938 125.24779 -3286.765 -47.658197 38.205824 0 64.972581 0 -49.338799 0 -12.207685 -10.344488 1329.8127 -249.46001 0 175.02546 + 93 2.5760387 -2047.7183 -2047.5647 360.75263 -3287.7263 -47.44309 38.287039 0 65.135759 0 -49.346624 0 -12.063299 -10.392454 1330.2017 -249.62368 0 175.25258 + 94 2.3495578 -2047.8453 -2047.7052 643.22508 -3288.6903 -47.238388 38.340263 0 65.249195 0 -49.356564 0 -11.905609 -10.470861 1330.6654 -249.71872 0 175.28031 + 95 2.1549105 -2047.8079 -2047.6794 768.40446 -3289.386 -47.080039 38.353077 0 65.286179 0 -49.365418 0 -11.742286 -10.490704 1331.0014 -249.68309 0 175.29902 + 96 2.0852557 -2047.7863 -2047.6619 758.26302 -3289.6912 -46.989293 38.322588 0 65.241408 0 -49.372205 0 -11.588329 -10.519428 1331.1237 -249.62256 0 175.30908 + 97 2.1514528 -2047.8847 -2047.7564 599.9129 -3289.537 -46.977191 38.256185 0 65.13318 0 -49.378038 0 -11.461659 -10.528962 1330.9686 -249.52307 0 175.16331 + 98 2.3137715 -2047.8632 -2047.7252 339.3287 -3288.9826 -47.040482 38.1696 0 64.998693 0 -49.385742 0 -11.383585 -10.51446 1330.5698 -249.44332 0 175.14886 + 99 2.5238613 -2047.9039 -2047.7534 45.38466 -3288.1876 -47.166007 38.083372 0 64.882885 0 -49.398728 0 -11.373776 -10.473963 1330.0404 -249.3169 0 175.00647 + 100 2.767748 -2047.8632 -2047.6981 -203.1842 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438 +Loop time of 0.398233 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.391123 (98.2146) +Neigh time (%) = 0.000715971 (0.179787) +Comm time (%) = 0.000524521 (0.131712) +Outpt time (%) = 0.00567675 (1.42548) +Other time (%) = 0.000192881 (0.0484341) + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1110 ave 1110 max 1110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1110 +Ave neighs/atom = 52.8571 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.9Jan12.linux.4 b/examples/reax/log.reax.rdx.9Jan12.linux.4 new file mode 100644 index 0000000000..a2ad9f9ad2 --- /dev/null +++ b/examples/reax/log.reax.rdx.9Jan12.linux.4 @@ -0,0 +1,170 @@ +LAMMPS (10 Jan 2012) +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 10.0 0 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reax.rdx +dump 1 all custom 1 dump.reax.rdx id type q xs ys zs + +run 100 +Memory usage per processor = 2.43838 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -2047.6191 -2047.6191 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57915 0 177.9621 + 1 0.17729259 -2047.6352 -2047.6246 1302.8596 -3290.4955 -45.636967 38.789181 0 64.424892 0 -49.375516 0 -12.04864 -10.816863 1332.1526 -252.5894 0 177.96103 + 2 0.61943409 -2047.6752 -2047.6383 1021.8468 -3290.0429 -45.863414 38.754281 0 64.405628 0 -49.396435 0 -12.141947 -10.769089 1332.0375 -252.68399 0 178.02512 + 3 1.1359535 -2047.7292 -2047.6615 668.22019 -3289.3948 -46.188349 38.700785 0 64.374192 0 -49.426931 0 -12.271547 -10.698951 1331.8843 -252.79663 0 178.08872 + 4 1.5763627 -2047.7893 -2047.6954 329.52932 -3288.6685 -46.553602 38.635308 0 64.332347 0 -49.462048 0 -12.409557 -10.617427 1331.7273 -252.93214 0 178.15898 + 5 1.8972502 -2047.7352 -2047.6221 52.255014 -3287.9703 -46.905822 38.565966 0 64.283217 0 -49.496945 0 -12.531215 -10.535327 1331.5878 -253.02457 0 178.29196 + 6 2.1428044 -2047.7867 -2047.6589 -150.27775 -3287.3774 -47.205572 38.501034 0 64.230854 0 -49.527561 0 -12.618827 -10.461575 1331.4716 -253.12871 0 178.32949 + 7 2.3931301 -2047.8411 -2047.6984 -279.56892 -3286.9394 -47.428766 38.447638 0 64.179608 0 -49.550828 0 -12.662327 -10.402552 1331.3774 -253.19307 0 178.33125 + 8 2.7163825 -2047.7765 -2047.6145 -341.77195 -3286.6841 -47.564114 38.410694 0 64.133562 0 -49.564645 0 -12.658017 -10.362104 1331.3036 -253.15871 0 178.36735 + 9 3.1373573 -2047.8482 -2047.6612 -345.7503 -3286.6236 -47.609801 38.392337 0 64.096348 0 -49.567835 0 -12.607134 -10.341756 1331.2528 -253.21491 0 178.37536 + 10 3.6258172 -2047.9367 -2047.7206 -299.36779 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191 + 11 4.0774819 -2047.9388 -2047.6957 -152.6784 -3287.0738 -47.45798 38.405762 0 64.061833 0 -49.542022 0 -12.387756 -10.444213 1331.253 -252.96545 0 178.2118 + 12 4.4059882 -2048.0651 -2047.8025 -19.833359 -3287.3785 -47.299275 38.429479 0 64.069944 0 -49.51478 0 -12.231965 -10.541991 1331.1623 -252.9065 0 178.14616 + 13 4.5696707 -2048.1163 -2047.8438 89.031246 -3287.5907 -47.120628 38.456875 0 64.093723 0 -49.48086 0 -12.061365 -10.590477 1330.9268 -252.7704 0 178.02071 + 14 4.5292628 -2048.1509 -2047.8809 184.99379 -3287.7342 -46.945908 38.481855 0 64.133676 0 -49.443844 0 -11.894586 -10.630355 1330.6213 -252.58485 0 177.84597 + 15 4.3080728 -2048.0187 -2047.7618 259.08159 -3287.8584 -46.79998 38.499221 0 64.190345 0 -49.408019 0 -11.75291 -10.654408 1330.3442 -252.24881 0 177.67006 + 16 4.0054984 -2047.9866 -2047.7478 295.14534 -3288.0045 -46.706741 38.505347 0 64.264076 0 -49.377843 0 -11.656714 -10.645964 1330.1788 -252.10538 0 177.56229 + 17 3.7365454 -2048.023 -2047.8002 308.28732 -3288.1892 -46.685034 38.498596 0 64.355208 0 -49.357284 0 -11.619855 -10.67973 1330.1723 -251.94333 0 177.42537 + 18 3.5553597 -2048.0383 -2047.8263 262.77683 -3288.3259 -46.749698 38.479152 0 64.463687 0 -49.349 0 -11.649121 -10.663445 1330.2579 -251.80554 0 177.30362 + 19 3.4492979 -2048.0654 -2047.8598 175.19297 -3288.3269 -46.902897 38.448826 0 64.589134 0 -49.353904 0 -11.74029 -10.637384 1330.3505 -251.75396 0 177.26146 + 20 3.4854376 -2048.066 -2047.8582 475.16825 -3288.1127 -47.135109 38.410455 0 64.729981 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238 + 21 3.6644742 -2048.0339 -2047.8154 322.43925 -3287.4815 -47.439791 38.338957 0 64.842336 0 -49.391187 0 -12.037419 -10.466406 1330.0588 -251.68721 0 177.22946 + 22 3.7684689 -2047.9822 -2047.7575 -6.4227685 -3286.5042 -47.785354 38.23892 0 64.931012 0 -49.412517 0 -12.18909 -10.349541 1329.517 -251.64384 0 177.21539 + 23 3.6581659 -2047.8835 -2047.6654 -366.17008 -3285.4261 -48.131073 38.126581 0 65.022116 0 -49.434818 0 -12.338703 -10.204547 1328.9001 -251.59067 0 177.19368 + 24 3.3424227 -2047.8405 -2047.6413 -634.89159 -3284.5564 -48.439646 38.02081 0 65.137469 0 -49.458852 0 -12.489944 -10.132405 1328.4467 -251.53413 0 177.16585 + 25 2.9320147 -2047.7876 -2047.6128 -806.23479 -3284.0314 -48.692929 37.939159 0 65.294101 0 -49.484737 0 -12.641981 -10.06839 1328.2377 -251.45345 0 177.11436 + 26 2.5498382 -2047.7333 -2047.5813 -856.30557 -3283.8979 -48.882631 37.893307 0 65.497388 0 -49.511409 0 -12.78991 -10.016311 1328.2835 -251.45234 0 177.14302 + 27 2.2896564 -2047.6894 -2047.5529 -792.15027 -3284.1089 -49.006436 37.886438 0 65.73897 0 -49.536216 0 -12.923848 -9.9792782 1328.5226 -251.5239 0 177.24116 + 28 2.1953279 -2047.7602 -2047.6293 -649.34232 -3284.5477 -49.064843 37.913247 0 65.998645 0 -49.55526 0 -13.030316 -9.9596855 1328.8432 -251.58997 0 177.23246 + 29 2.2746812 -2047.7191 -2047.5835 -480.53863 -3285.0694 -49.059624 37.962277 0 66.248359 0 -49.564229 0 -13.094927 -9.9590662 1329.1204 -251.59207 0 177.28922 + 30 2.5137626 -2047.6832 -2047.5333 -338.78457 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571 + 31 2.8705252 -2047.7918 -2047.6207 -261.43271 -3285.905 -48.87173 38.073096 0 66.605317 0 -49.539679 0 -13.055347 -10.014584 1329.2051 -251.52496 0 177.23603 + 32 3.263513 -2047.7823 -2047.5877 -239.85847 -3286.144 -48.698989 38.114232 0 66.67803 0 -49.505443 0 -12.944463 -10.100635 1328.9976 -251.29263 0 177.11402 + 33 3.5790914 -2047.919 -2047.7057 -272.81375 -3286.2675 -48.486653 38.140456 0 66.681928 0 -49.460524 0 -12.779188 -10.214915 1328.661 -250.91112 0 176.71745 + 34 3.7157858 -2047.8509 -2047.6294 -366.24629 -3286.3002 -48.249737 38.154448 0 66.636284 0 -49.41103 0 -12.572509 -10.300515 1328.2382 -250.45877 0 176.41292 + 35 3.6401723 -2047.9476 -2047.7306 -462.2975 -3286.3612 -48.000982 38.162509 0 66.567443 0 -49.364907 0 -12.344936 -10.377699 1327.8584 -250.05056 0 175.96424 + 36 3.4154586 -2047.8414 -2047.6378 -506.67084 -3286.5886 -47.754199 38.172106 0 66.502916 0 -49.330405 0 -12.121629 -10.440348 1327.6678 -249.70257 0 175.75356 + 37 3.1648925 -2047.9481 -2047.7594 -462.33305 -3287.0652 -47.526179 38.189107 0 66.463757 0 -49.314208 0 -11.926014 -10.513399 1327.7612 -249.57666 0 175.55953 + 38 2.999693 -2047.8782 -2047.6993 -339.36587 -3287.7646 -47.336728 38.215402 0 66.459891 0 -49.319815 0 -11.777148 -10.552379 1328.134 -249.54474 0 175.60793 + 39 2.9638638 -2047.9555 -2047.7788 -159.85872 -3288.5819 -47.203458 38.247999 0 66.488682 0 -49.346668 0 -11.685525 -10.572352 1328.711 -249.73922 0 175.72588 + 40 3.0282684 -2047.891 -2047.7104 30.336596 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405 + 41 3.1316156 -2047.966 -2047.7793 185.76169 -3289.9063 -47.148769 38.302051 0 66.582153 0 -49.443584 0 -11.675677 -10.5402 1329.9335 -250.49665 0 176.42744 + 42 3.220039 -2047.8987 -2047.7067 267.78296 -3290.1078 -47.228237 38.306942 0 66.604604 0 -49.498297 0 -11.742793 -10.506057 1330.3082 -250.80732 0 176.77199 + 43 3.2603167 -2047.9772 -2047.7828 248.89503 -3289.8951 -47.364766 38.29047 0 66.588416 0 -49.546987 0 -11.844256 -10.467422 1330.412 -251.24021 0 177.09073 + 44 3.2199017 -2047.8506 -2047.6587 110.32559 -3289.2994 -47.537875 38.253998 0 66.529827 0 -49.584198 0 -11.971713 -10.380021 1330.2453 -251.43013 0 177.32356 + 45 3.0619735 -2047.8547 -2047.6722 -136.38215 -3288.4791 -47.719419 38.204799 0 66.439217 0 -49.607162 0 -12.117605 -10.288427 1329.917 -251.59234 0 177.38832 + 46 2.8063563 -2047.7324 -2047.5651 -401.33272 -3287.7047 -47.875914 38.1548 0 66.335706 0 -49.615969 0 -12.280201 -10.218262 1329.6327 -251.61481 0 177.45425 + 47 2.5140356 -2047.7803 -2047.6305 -614.67234 -3287.1803 -47.981301 38.118597 0 66.237922 0 -49.612786 0 -12.453199 -10.213521 1329.5324 -251.60413 0 177.37591 + 48 2.2367481 -2047.7358 -2047.6025 -757.57047 -3286.955 -48.021555 38.110214 0 66.16373 0 -49.600718 0 -12.623438 -10.225255 1329.6121 -251.56506 0 177.36915 + 49 2.041479 -2047.6985 -2047.5768 -793.6666 -3287.0103 -47.986997 38.139067 0 66.122819 0 -49.58293 0 -12.77354 -10.254916 1329.811 -251.40199 0 177.23938 + 50 1.9909741 -2047.6767 -2047.558 -711.00594 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323 + 51 2.0753437 -2047.6523 -2047.5286 -519.06591 -3287.7104 -47.667065 38.306663 0 66.127013 0 -49.538213 0 -12.937431 -10.368198 1330.2339 -251.52519 0 177.42666 + 52 2.1888893 -2047.7509 -2047.6204 -244.32599 -3288.2254 -47.379502 38.424005 0 66.141153 0 -49.512409 0 -12.920435 -10.447817 1330.3529 -251.75808 0 177.57475 + 53 2.1985534 -2047.7359 -2047.6048 82.464963 -3288.7964 -47.022454 38.540573 0 66.132021 0 -49.484195 0 -12.829283 -10.536326 1330.4209 -251.87569 0 177.71493 + 54 2.0482615 -2047.7193 -2047.5972 431.56158 -3289.4009 -46.627524 38.63823 0 66.0757 0 -49.454205 0 -12.67156 -10.625721 1330.4921 -252.02296 0 177.87758 + 55 1.8981294 -2047.7216 -2047.6084 264.22506 -3290.0167 -46.241953 38.70287 0 65.95608 0 -49.424474 0 -12.467678 -10.705843 1330.6221 -252.13237 0 177.98632 + 56 1.8184602 -2047.7486 -2047.6402 647.6025 -3290.793 -45.897966 38.76022 0 65.818824 0 -49.406506 0 -12.280617 -10.768739 1330.9975 -252.33899 0 178.16065 + 57 1.837517 -2047.8239 -2047.7143 974.19518 -3291.5734 -45.654424 38.8027 0 65.661285 0 -49.403355 0 -12.140626 -10.80466 1331.5525 -252.71345 0 178.44959 + 58 2.0619166 -2047.7443 -2047.6214 1141.4639 -3292.155 -45.559075 38.823968 0 65.479061 0 -49.415742 0 -12.067763 -10.807349 1332.1523 -252.87824 0 178.68344 + 59 2.491011 -2047.8459 -2047.6974 1100.4717 -3292.3483 -45.632858 38.819861 0 65.267782 0 -49.441542 0 -12.06567 -10.776125 1332.6386 -253.19647 0 178.88883 + 60 3.0218388 -2047.8023 -2047.6221 885.1484 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626 + 61 3.516141 -2047.9077 -2047.6981 569.87375 -3291.2191 -46.209889 38.735187 0 64.755495 0 -49.513989 0 -12.21484 -10.636903 1332.8127 -253.79563 0 179.37924 + 62 3.8551967 -2047.8533 -2047.6234 221.83563 -3289.9812 -46.6204 38.664151 0 64.4663 0 -49.549588 0 -12.323532 -10.549157 1332.4468 -254.04704 0 179.6404 + 63 3.969202 -2047.9294 -2047.6928 -114.65261 -3288.4988 -47.042415 38.586152 0 64.172045 0 -49.579068 0 -12.433308 -10.462933 1331.8713 -254.29573 0 179.75335 + 64 3.8725443 -2047.8511 -2047.6202 -407.91583 -3286.9903 -47.432296 38.512738 0 63.889332 0 -49.60021 0 -12.536943 -10.386089 1331.2258 -254.36295 0 179.82988 + 65 3.6778718 -2047.9141 -2047.6948 -633.55767 -3285.6754 -47.757613 38.455001 0 63.633986 0 -49.612211 0 -12.631728 -10.32412 1330.6616 -254.56434 0 179.90077 + 66 3.5381634 -2047.8363 -2047.6254 -769.36054 -3284.7314 -47.996593 38.421432 0 63.418348 0 -49.615167 0 -12.715509 -10.280419 1330.3022 -254.62752 0 179.9883 + 67 3.5435879 -2047.9253 -2047.714 -806.1308 -3284.2528 -48.137126 38.416068 0 63.249463 0 -49.609505 0 -12.7834 -10.256664 1330.209 -254.68782 0 179.92752 + 68 3.6196621 -2047.9443 -2047.7285 -677.92402 -3284.2362 -48.17559 38.437561 0 63.132312 0 -49.595623 0 -12.826804 -10.356944 1330.3687 -254.53024 0 179.83857 + 69 3.6930057 -2048.0947 -2047.8746 -541.29551 -3284.4018 -48.129689 38.479947 0 63.060994 0 -49.573374 0 -12.827407 -10.432156 1330.518 -254.54815 0 179.75888 + 70 3.7978261 -2048.011 -2047.7846 -398.03848 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647 + 71 3.9049819 -2048.0816 -2047.8488 -255.77531 -3284.8125 -47.838119 38.584921 0 63.003598 0 -49.506582 0 -12.675928 -10.509738 1330.4258 -254.17081 0 179.41775 + 72 3.9503231 -2048.0102 -2047.7747 -132.79648 -3285.028 -47.624717 38.624864 0 62.99425 0 -49.465536 0 -12.525709 -10.551349 1330.2378 -253.90761 0 179.23577 + 73 3.8982747 -2048.0032 -2047.7708 -44.32569 -3285.31 -47.394039 38.644829 0 62.988146 0 -49.423629 0 -12.341525 -10.553364 1330.0799 -253.67153 0 178.97796 + 74 3.7933987 -2048.0378 -2047.8117 31.904332 -3285.7498 -47.167665 38.641193 0 62.986417 0 -49.385397 0 -12.141849 -10.579722 1330.0858 -253.33758 0 178.61084 + 75 3.7314316 -2047.9104 -2047.688 98.59413 -3286.3824 -46.968769 38.614932 0 62.996306 0 -49.355843 0 -11.951856 -10.592807 1330.3254 -252.96171 0 178.36638 + 76 3.7377794 -2048.0027 -2047.7799 188.23812 -3287.1675 -46.819484 38.57132 0 63.030317 0 -49.339493 0 -11.793827 -10.641562 1330.7882 -252.72211 0 178.09146 + 77 3.7586551 -2047.9569 -2047.7328 241.61195 -3287.9092 -46.743553 38.518687 0 63.102985 0 -49.339044 0 -11.682774 -10.64531 1331.3039 -252.41247 0 177.84998 + 78 3.7787567 -2047.9821 -2047.7568 258.25244 -3288.4589 -46.752001 38.465602 0 63.223888 0 -49.354844 0 -11.628931 -10.602746 1331.7318 -252.40341 0 177.79737 + 79 3.7949438 -2048.0074 -2047.7811 266.35329 -3288.7502 -46.841249 38.418669 0 63.394683 0 -49.384407 0 -11.635871 -10.562349 1331.9993 -252.39336 0 177.74739 + 80 3.7467427 -2047.9462 -2047.7229 225.47946 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726 + 81 3.574939 -2047.9376 -2047.7245 397.10207 -3288.6473 -47.191948 38.351879 0 63.849007 0 -49.462597 0 -11.815328 -10.358351 1332.0874 -252.64052 0 177.89019 + 82 3.3005856 -2047.8072 -2047.6104 371.82326 -3288.4052 -47.404754 38.316556 0 64.072502 0 -49.495217 0 -11.958963 -10.303741 1332.0402 -252.75561 0 178.08699 + 83 3.0068499 -2047.7858 -2047.6065 554.36779 -3288.0688 -47.614613 38.274048 0 64.258389 0 -49.515085 0 -12.116247 -10.255566 1331.9409 -252.64573 0 177.95693 + 84 2.7814292 -2047.7659 -2047.6001 377.10503 -3287.5649 -47.809819 38.209321 0 64.370995 0 -49.515964 0 -12.257814 -10.21733 1331.7083 -252.33868 0 177.64992 + 85 2.6237725 -2047.744 -2047.5875 205.82268 -3286.952 -47.973334 38.131931 0 64.419989 0 -49.499067 0 -12.373924 -10.192152 1331.3595 -251.85139 0 177.18647 + 86 2.5162529 -2047.7232 -2047.5732 -97.799561 -3286.2825 -48.093852 38.051473 0 64.423119 0 -49.467754 0 -12.453925 -10.181067 1330.9043 -251.25564 0 176.63261 + 87 2.4386589 -2047.6925 -2047.5472 -377.43129 -3285.6731 -48.161976 37.986938 0 64.416287 0 -49.429178 0 -12.496499 -10.18388 1330.4084 -250.61954 0 176.06005 + 88 2.4253044 -2047.7594 -2047.6148 -560.63864 -3285.2537 -48.172484 37.955847 0 64.433812 0 -49.391358 0 -12.503053 -10.199111 1329.957 -250.13311 0 175.54677 + 89 2.5131483 -2047.7368 -2047.587 -594.36124 -3285.1387 -48.123167 37.968582 0 64.49941 0 -49.361182 0 -12.476024 -10.224337 1329.639 -249.75309 0 175.23267 + 90 2.6678279 -2047.73 -2047.571 -443.01215 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454 + 91 2.7829303 -2047.8153 -2047.6494 -185.84186 -3285.9582 -47.855268 38.110388 0 64.787888 0 -49.336089 0 -12.327323 -10.326664 1329.5818 -249.45431 0 174.96246 + 92 2.7474533 -2047.7576 -2047.5938 125.24771 -3286.765 -47.658196 38.205824 0 64.97258 0 -49.338799 0 -12.207685 -10.344488 1329.8127 -249.46001 0 175.02546 + 93 2.5760389 -2047.7183 -2047.5647 360.75259 -3287.7263 -47.44309 38.287039 0 65.135759 0 -49.346624 0 -12.063299 -10.392454 1330.2017 -249.62368 0 175.25258 + 94 2.349558 -2047.8453 -2047.7052 643.22514 -3288.6903 -47.238388 38.340263 0 65.249195 0 -49.356564 0 -11.905609 -10.470861 1330.6654 -249.71872 0 175.28031 + 95 2.1549106 -2047.8079 -2047.6794 768.40457 -3289.386 -47.080039 38.353077 0 65.286178 0 -49.365418 0 -11.742286 -10.490704 1331.0014 -249.68309 0 175.29902 + 96 2.0852558 -2047.7863 -2047.6619 758.26315 -3289.6912 -46.989293 38.322588 0 65.241408 0 -49.372205 0 -11.588329 -10.519428 1331.1237 -249.62256 0 175.30908 + 97 2.1514528 -2047.8847 -2047.7564 599.91301 -3289.537 -46.977191 38.256185 0 65.13318 0 -49.378038 0 -11.461659 -10.528962 1330.9686 -249.52308 0 175.16331 + 98 2.3137715 -2047.8632 -2047.7252 339.32873 -3288.9826 -47.040482 38.1696 0 64.998693 0 -49.385742 0 -11.383585 -10.51446 1330.5698 -249.44332 0 175.14886 + 99 2.5238614 -2047.9038 -2047.7534 45.384585 -3288.1876 -47.166008 38.083372 0 64.882885 0 -49.398728 0 -11.373776 -10.473963 1330.0404 -249.31689 0 175.0065 + 100 2.7677482 -2047.8632 -2047.6981 -203.18437 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438 +Loop time of 0.307552 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.180175 (58.5835) +Neigh time (%) = 0.000226915 (0.073781) +Comm time (%) = 0.118801 (38.6279) +Outpt time (%) = 0.00818455 (2.66119) +Other time (%) = 0.000164986 (0.0536448) + +Nlocal: 5.25 ave 14 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 433 max 282 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 305 ave 784 max 0 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 1220 +Ave neighs/atom = 58.0952 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.9Jan12.linux.1 b/examples/reax/log.reax.tatb.9Jan12.linux.1 new file mode 100644 index 0000000000..3c30c6340d --- /dev/null +++ b/examples/reax/log.reax.tatb.9Jan12.linux.1 @@ -0,0 +1,97 @@ +LAMMPS (10 Jan 2012) +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 MPI processor grid + 384 atoms + +# N.B. to match reax/c, set hbnewflag = 1 +# reax args: hbcut hbnewflag tripflag precision +#pair_style reax 10.0 1 1 1.0e-6 +pair_style reax 10.0 0 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +dump 1 all custom 100 dump.reax.tatb id type q x y z + +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 6.71068 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6163 + 1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547 + 2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1947 0 4321.4587 + 3 13.798172 -44993.225 -44977.472 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6029 0 4322.6319 + 4 24.486471 -45005.439 -44977.484 361762.22 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6457 0 4324.4065 + 5 38.17262 -45021.065 -44977.486 367944.3 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1748 0 4326.6035 + 6 54.814793 -45040.073 -44977.494 375525.26 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.253 0 4329.27 + 7 74.361854 -45062.562 -44977.667 384488.13 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.8934 0 4332.4254 + 8 96.753115 -45088.135 -44977.676 394820.42 -66006.012 70.856555 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1771 0 4336.1499 + 9 121.91206 -45116.368 -44977.187 406680.23 -66036.769 87.771046 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9836 0 4340.3202 + 10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3963 0 4345.0239 + 11 180.18901 -45182.93 -44977.217 433126.49 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3914 0 4350.234 + 12 213.10176 -45220.694 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6442.0018 0 4355.9869 + 13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2213 0 4362.2744 + 14 285.77131 -45303.58 -44977.329 474776.64 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0627 0 4369.1104 + 15 325.13312 -45348.553 -44977.364 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5361 0 4376.5068 + 16 366.14805 -45395.423 -44977.41 493592.79 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6458 0 4384.4666 + 17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3971 0 4392.9975 + 18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7901 0 4402.1008 + 19 494.65084 -45542.334 -44977.616 473698.87 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.7958 0 4411.7515 + 20 537.15237 -45590.95 -44977.71 445393.52 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4601 0 4421.9934 + 21 578.07545 -45637.77 -44977.81 403759.03 -66698.343 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7387 0 4432.7876 + 22 616.45505 -45681.684 -44977.908 349235.78 -66769.835 530.15196 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6417 0 4444.1461 + 23 651.3754 -45721.632 -44977.989 284158.42 -66840.508 578.34298 651.92981 0 1923.441 5.1243532 -373.56051 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0745 0 4455.9825 + 24 682.06338 -45756.047 -44977.37 211816.16 -66909.459 627.03832 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6569.9969 0 4468.2626 + 25 708.05182 -45785.744 -44977.397 138937.28 -66976.018 675.86583 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4458 0 4481.0237 +Loop time of 5.25044 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 5.19548 (98.9532) +Neigh time (%) = 0.049526 (0.943273) +Comm time (%) = 0.00251365 (0.047875) +Outpt time (%) = 0.00154328 (0.0293934) +Other time (%) = 0.00137615 (0.0262102) + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286819 ave 286819 max 286819 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286819 +Ave neighs/atom = 746.924 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.9Jan12.linux.4 b/examples/reax/log.reax.tatb.9Jan12.linux.4 new file mode 100644 index 0000000000..7ac4dea26e --- /dev/null +++ b/examples/reax/log.reax.tatb.9Jan12.linux.4 @@ -0,0 +1,97 @@ +LAMMPS (10 Jan 2012) +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 MPI processor grid + 384 atoms + +# N.B. to match reax/c, set hbnewflag = 1 +# reax args: hbcut hbnewflag tripflag precision +#pair_style reax 10.0 1 1 1.0e-6 +pair_style reax 10.0 0 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +dump 1 all custom 100 dump.reax.tatb id type q x y z + +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 3.32015 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6162 + 1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547 + 2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1946 0 4321.4586 + 3 13.798172 -44993.227 -44977.474 356972.84 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6023 0 4322.6293 + 4 24.486471 -45005.435 -44977.48 361762.21 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6475 0 4324.4118 + 5 38.17262 -45021.065 -44977.485 367944.3 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1767 0 4326.6058 + 6 54.814793 -45040.073 -44977.494 375525.32 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2257 0 4329.2423 + 7 74.361854 -45062.564 -44977.668 384488.09 -65979.036 56.140691 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9073 0 4332.4375 + 8 96.753115 -45088.134 -44977.676 394820.42 -66006.012 70.856556 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1799 0 4336.1531 + 9 121.91206 -45116.369 -44977.188 406680.24 -66036.769 87.771047 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9806 0 4340.3169 + 10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3956 0 4345.0232 + 11 180.18901 -45182.93 -44977.217 433126.48 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3945 0 4350.2375 + 12 213.10176 -45220.695 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6441.9986 0 4355.9832 + 13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2215 0 4362.2749 + 14 285.77131 -45303.579 -44977.329 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0635 0 4369.1116 + 15 325.13312 -45348.553 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.536 0 4376.5062 + 16 366.14805 -45395.422 -44977.409 493592.8 -66361.841 274.33139 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6448 0 4384.4661 + 17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3969 0 4392.9974 + 18 451.48082 -45492.968 -44977.535 489764.65 -66488.965 350.96362 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.479 -6494.7885 0 4402.0997 + 19 494.65084 -45542.336 -44977.618 473698.76 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8243 0 4411.7778 + 20 537.15237 -45590.952 -44977.712 445393.41 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4882 0 4422.0193 + 21 578.07544 -45637.772 -44977.812 403758.92 -66698.343 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7678 0 4432.8145 + 22 616.45505 -45681.684 -44977.908 349235.78 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6395 0 4444.1437 + 23 651.3754 -45721.632 -44977.989 284158.41 -66840.508 578.34297 651.92981 0 1923.441 5.1243533 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0746 0 4455.9826 + 24 682.06338 -45756.047 -44977.37 211816.14 -66909.459 627.03831 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6569.9982 0 4468.2638 + 25 708.05182 -45785.744 -44977.396 138937.27 -66976.018 675.86581 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4438 0 4481.0217 +Loop time of 2.44196 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 2.37349 (97.1962) +Neigh time (%) = 0.0108814 (0.445599) +Comm time (%) = 0.0543768 (2.22677) +Outpt time (%) = 0.00227308 (0.0930843) +Other time (%) = 0.000935674 (0.0383165) + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79731 ave 79731 max 79731 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 318924 +Ave neighs/atom = 830.531 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.rdx.9Jan12.linux.1 b/examples/reax/log.reaxc.rdx.9Jan12.linux.1 new file mode 100644 index 0000000000..1f5f3c502b --- /dev/null +++ b/examples/reax/log.reaxc.rdx.9Jan12.linux.1 @@ -0,0 +1,78 @@ +LAMMPS (10 Jan 2012) +# REAX potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + 21 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 +Memory usage per processor = 3.36981 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -2047.6192 -2047.6192 1411.6059 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57895 0 177.96181 + 10 3.6250746 -2047.8374 -2047.6213 -299.29788 -3286.7577 -47.570889 38.391844 0 64.071067 0 -49.560103 0 -12.514519 -10.341012 1331.2323 -253.18347 0 178.39505 + 20 3.4851966 -2047.9794 -2047.7716 475.20344 -3288.1123 -47.134454 38.410334 0 64.72975 0 -49.370822 0 -11.882226 -10.574851 1330.3468 -251.63641 0 177.24484 + 30 2.5132745 -2047.7704 -2047.6205 -340.63099 -3285.5229 -48.991864 38.019618 0 66.457332 0 -49.559786 0 -13.10045 -9.9781232 1329.2274 -251.73644 0 177.41485 + 40 3.0232311 -2047.9594 -2047.7792 21.700614 -3289.2578 -47.147547 38.279866 0 66.537178 0 -49.390314 0 -11.652525 -10.56356 1329.2708 -250.11063 0 176.07519 + 50 1.990721 -2047.738 -2047.6193 -714.43544 -3287.2234 -47.871139 38.207269 0 66.115851 0 -49.561576 0 -12.880091 -10.303605 1329.9753 -251.47217 0 177.27559 + 60 3.0207655 -2047.8057 -2047.6256 877.22909 -3291.9702 -45.868842 38.789238 0 65.02199 0 -49.476448 0 -12.119935 -10.715769 1332.8197 -253.50299 0 179.21763 + 70 3.7979867 -2048.0143 -2047.7878 -407.76315 -3284.4652 -48.020673 38.534105 0 63.022006 0 -49.542841 0 -12.774251 -10.465485 1330.3969 -254.29695 0 179.59816 + 80 3.7164824 -2047.8611 -2047.6396 220.95831 -3288.6586 -46.999324 38.381564 0 63.615152 0 -49.422698 0 -11.696876 -10.432264 1331.9644 -252.44099 0 177.82845 + 90 2.6654591 -2047.8079 -2047.649 -449.08758 -3285.2642 -48.012804 38.024045 0 64.608148 0 -49.343129 0 -12.394068 -10.291747 1329.3842 -249.5516 0 175.03318 + 100 2.7731308 -2047.8848 -2047.7195 -235.73754 -3287.2634 -47.364088 38.017482 0 64.838745 0 -49.418546 0 -11.472543 -10.400448 1329.4671 -249.31631 0 175.02711 +Loop time of 0.270813 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.262195 (96.8178) +Neigh time (%) = 0.000696182 (0.257071) +Comm time (%) = 0.000518322 (0.191395) +Outpt time (%) = 0.000496149 (0.183207) +Other time (%) = 0.00690722 (2.55055) + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1110 ave 1110 max 1110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1110 +Ave neighs/atom = 52.8571 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.rdx.9Jan12.linux.4 b/examples/reax/log.reaxc.rdx.9Jan12.linux.4 new file mode 100644 index 0000000000..8f0c325557 --- /dev/null +++ b/examples/reax/log.reaxc.rdx.9Jan12.linux.4 @@ -0,0 +1,78 @@ +LAMMPS (10 Jan 2012) +# REAX potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + 21 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 +Memory usage per processor = 3.59354 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -2047.6192 -2047.6192 1411.6051 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57908 0 177.96194 + 10 3.6250762 -2047.8374 -2047.6213 -299.29972 -3286.7577 -47.57089 38.391844 0 64.071067 0 -49.560102 0 -12.51452 -10.341012 1331.2323 -253.18355 0 178.39513 + 20 3.4851578 -2047.9794 -2047.7716 475.17542 -3288.1123 -47.134473 38.41033 0 64.729741 0 -49.370823 0 -11.882237 -10.574847 1330.3468 -251.63847 0 177.24689 + 30 2.5132467 -2047.7703 -2047.6205 -340.63046 -3285.5228 -48.991897 38.019619 0 66.457326 0 -49.559777 0 -13.10048 -9.9781237 1329.2273 -251.73031 0 177.40874 + 40 3.0231761 -2047.9594 -2047.7792 21.718473 -3289.258 -47.147503 38.279849 0 66.537175 0 -49.390313 0 -11.652462 -10.563562 1329.2708 -250.10599 0 176.07056 + 50 1.9907242 -2047.738 -2047.6193 -714.56947 -3287.2233 -47.871115 38.207252 0 66.115812 0 -49.561573 0 -12.880072 -10.303609 1329.9752 -251.48697 0 177.29036 + 60 3.0206213 -2047.8057 -2047.6256 877.19514 -3291.9699 -45.868872 38.78924 0 65.021919 0 -49.476435 0 -12.119954 -10.715774 1332.8194 -253.49604 0 179.21072 + 70 3.798014 -2048.0143 -2047.7879 -407.80527 -3284.4655 -48.020645 38.534105 0 63.022071 0 -49.542845 0 -12.774261 -10.465486 1330.3971 -254.30899 0 179.61016 + 80 3.7164646 -2047.8611 -2047.6396 221.02437 -3288.6587 -46.999336 38.381581 0 63.615247 0 -49.422692 0 -11.696912 -10.432265 1331.9645 -252.43638 0 177.82386 + 90 2.6655168 -2047.8079 -2047.649 -449.21506 -3285.2638 -48.012928 38.024019 0 64.608125 0 -49.343135 0 -12.394116 -10.29172 1329.3841 -249.56135 0 175.04292 + 100 2.7731053 -2047.8848 -2047.7195 -235.88371 -3287.2633 -47.364007 38.017457 0 64.83867 0 -49.418529 0 -11.472482 -10.400466 1329.467 -249.32842 0 175.0392 +Loop time of 0.210253 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.136896 (65.1102) +Neigh time (%) = 0.000205219 (0.0976055) +Comm time (%) = 0.0463336 (22.037) +Outpt time (%) = 0.000781 (0.371457) +Other time (%) = 0.0260371 (12.3837) + +Nlocal: 5.25 ave 14 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 433 max 282 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 305 ave 784 max 0 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 1220 +Ave neighs/atom = 58.0952 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.tatb.9Jan12.linux.1 b/examples/reax/log.reaxc.tatb.9Jan12.linux.1 new file mode 100644 index 0000000000..e537ed7e3e --- /dev/null +++ b/examples/reax/log.reaxc.tatb.9Jan12.linux.1 @@ -0,0 +1,95 @@ +LAMMPS (10 Jan 2012) +# REAX potential for TATB system +# this run is equivalent to reax/in.reax.tatb, +# if hbnewflag = 1 in in.reax.tatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 MPI processor grid + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 1 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +dump 1 all custom 100 dump.reax.tatb id type q x y z + +run 25 +Memory usage per processor = 8.50974 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153 + 1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5055 0 4320.8291 + 2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704 + 3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423 + 4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303 + 5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567 + 6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.7149 0 4328.3358 + 7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1742 0 4331.1631 + 8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.2017 0 4334.4616 + 9 189.37675 -47623.461 -47407.259 313657.42 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.808 0 4338.2423 + 10 231.43585 -47671.519 -47407.301 328587.18 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9982 0 4342.5105 + 11 276.83946 -47723.386 -47407.332 344707.79 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7718 0 4347.2661 + 12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1511 0 4352.532 + 13 376.251 -47836.96 -47407.413 378838.11 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1716 0 4358.344 + 14 429.43118 -47897.722 -47407.462 395422.86 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8598 0 4364.7296 + 15 484.29023 -47960.407 -47407.517 410219.6 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2125 0 4371.6866 + 16 540.27239 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2394 0 4379.226 + 17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9624 0 4387.3713 + 18 652.97945 -48153.246 -47407.772 426140.07 -66665.188 662.8485 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3572 0 4396.1002 + 19 708.14772 -48216.32 -47407.863 414483.76 -66753.439 743.33761 630.33041 0 1972.545 5.2638935 -338.21443 -6581.929 -436.93886 -525.76007 25166.493 -6503.4912 0 4405.4828 + 20 761.31745 -48277.121 -47407.962 390656.7 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.3569 0 4415.5146 + 21 811.48466 -48334.789 -47408.357 353426.81 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9293 0 4426.1746 + 22 857.60827 -48386.919 -47407.83 302318.37 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.1739 0 4437.4328 + 23 898.73555 -48433.1 -47407.059 240278.84 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.126 0 4449.3299 + 24 934.08592 -48471.379 -47404.979 169550.89 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.608 0 4461.6943 + 25 963.21976 -48503.674 -47404.014 97838.888 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7276 0 4474.6396 +Loop time of 4.3855 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 3.96553 (90.4236) +Neigh time (%) = 0.0494721 (1.12808) +Comm time (%) = 0.00237727 (0.0542075) +Outpt time (%) = 0.00166726 (0.0380176) +Other time (%) = 0.366458 (8.35613) + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286932 ave 286932 max 286932 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286932 +Ave neighs/atom = 747.219 +Neighbor list builds = 5 +Dangerous builds = 0 + diff --git a/examples/reax/log.reaxc.tatb.9Jan12.linux.4 b/examples/reax/log.reaxc.tatb.9Jan12.linux.4 new file mode 100644 index 0000000000..a53bcc2472 --- /dev/null +++ b/examples/reax/log.reaxc.tatb.9Jan12.linux.4 @@ -0,0 +1,95 @@ +LAMMPS (10 Jan 2012) +# REAX potential for TATB system +# this run is equivalent to reax/in.reax.tatb, +# if hbnewflag = 1 in in.reax.tatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 MPI processor grid + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 1 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +dump 1 all custom 100 dump.reax.tatb id type q x y z + +run 25 +Memory usage per processor = 4.61908 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153 + 1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5055 0 4320.8291 + 2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704 + 3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423 + 4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303 + 5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567 + 6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3359 + 7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1742 0 4331.1631 + 8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.2017 0 4334.4616 + 9 189.37675 -47623.461 -47407.259 313657.42 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.808 0 4338.2423 + 10 231.43585 -47671.519 -47407.301 328587.18 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9982 0 4342.5106 + 11 276.83946 -47723.386 -47407.332 344707.79 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7718 0 4347.2662 + 12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1511 0 4352.532 + 13 376.251 -47836.96 -47407.413 378838.11 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1716 0 4358.344 + 14 429.43118 -47897.722 -47407.462 395422.86 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8598 0 4364.7296 + 15 484.29023 -47960.407 -47407.517 410219.6 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2125 0 4371.6866 + 16 540.27239 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2395 0 4379.226 + 17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9625 0 4387.3713 + 18 652.97945 -48153.246 -47407.772 426140.07 -66665.188 662.8485 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3573 0 4396.1003 + 19 708.14772 -48216.32 -47407.863 414483.76 -66753.439 743.33761 630.33041 0 1972.545 5.2638935 -338.21443 -6581.929 -436.93886 -525.76007 25166.493 -6503.4912 0 4405.4827 + 20 761.31745 -48277.121 -47407.962 390656.71 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.353 0 4415.5107 + 21 811.48466 -48334.789 -47408.357 353426.83 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9205 0 4426.1658 + 22 857.60827 -48386.919 -47407.831 302318.32 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.191 0 4437.4499 + 23 898.73556 -48433.1 -47407.059 240278.95 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.088 0 4449.2919 + 24 934.08594 -48471.379 -47404.979 169550.81 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.631 0 4461.7172 + 25 963.21978 -48503.674 -47404.014 97838.961 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7034 0 4474.6155 +Loop time of 2.19885 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 1.95163 (88.7569) +Neigh time (%) = 0.0107548 (0.489108) +Comm time (%) = 0.0822858 (3.74222) +Outpt time (%) = 0.00185025 (0.0841461) +Other time (%) = 0.152328 (6.92764) + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79756 ave 79756 max 79756 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 319024 +Ave neighs/atom = 830.792 +Neighbor list builds = 5 +Dangerous builds = 0 + diff --git a/examples/rigid/log.rigid.9Jan12.linux.1 b/examples/rigid/log.rigid.9Jan12.linux.1 new file mode 100644 index 0000000000..98976c1009 --- /dev/null +++ b/examples/rigid/log.rigid.9Jan12.linux.1 @@ -0,0 +1,306 @@ +LAMMPS (10 Jan 2012) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 10 18 +9 atoms in group clump2 +group clump3 id <> 19 27 +9 atoms in group clump3 +group clump4 id <> 28 36 +9 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 46 54 +9 atoms in group clump6 +group clump7 id <> 55 63 +9 atoms in group clump7 +group clump8 id <> 64 72 +9 atoms in group clump8 +group clump9 id <> 73 81 +9 atoms in group clump9 + +fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +9 rigid bodies with 81 atoms + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.86288 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 115.29439 5235.9179 0 5272.2142 -2.7403788 + 50 14910.685 571.71558 0 5265.82 32.006171 + 100 16298.442 136.66184 0 5267.653 16.444229 + 150 16682.606 17.490511 0 5269.4219 14.900344 + 200 16733.929 1.372872 0 5269.4617 14.569267 + 250 16738.853 -0.15252816 0 5269.4864 14.496404 + 300 16738.588 -0.055171335 0 5269.5002 14.496025 + 350 16738.492 -0.017444677 0 5269.5077 14.496446 + 400 16738.464 -0.0060102023 0 5269.5104 14.496618 + 450 16738.455 -0.0012713351 0 5269.5124 14.496701 + 500 16738.455 -0.00081068621 0 5269.5128 14.496709 + 550 16738.455 -0.00083203497 0 5269.5129 14.496707 + 600 16738.455 -0.00058355356 0 5269.5131 14.496709 + 650 16738.455 -0.00047226704 0 5269.5131 14.496708 + 700 16738.455 0 0 5269.5136 14.496713 + 750 16738.455 0 0 5269.5136 14.49671 + 800 16738.455 0 0 5269.5137 14.496709 + 850 16738.455 0 0 5269.5137 14.49671 + 900 16738.456 0 0 5269.5138 14.496713 + 950 16738.462 -0.0035323872 0 5269.5122 14.496671 + 1000 16738.586 -0.051135144 0 5269.5036 14.496229 + 1050 16737.358 0.32995057 0 5269.4981 14.525763 + 1100 16737.892 0.16210246 0 5269.4984 14.531983 + 1150 16738.703 -0.089235095 0 5269.5025 14.509899 + 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 + 1250 16738.456 0 0 5269.514 14.510704 + 1300 16738.457 0 0 5269.5141 14.510701 + 1350 16738.457 0 0 5269.5141 14.510699 + 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 + 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 + 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 + 1550 16738.457 0 0 5269.5143 14.51071 + 1600 16738.457 0 0 5269.5144 14.510712 + 1650 16738.457 0 0 5269.5144 14.510712 + 1700 16738.458 0 0 5269.5144 14.51071 + 1750 16738.458 0 0 5269.5145 14.510708 + 1800 16738.458 0 0 5269.5145 14.510706 + 1850 16738.458 0 0 5269.5146 14.510705 + 1900 16738.458 0 0 5269.5146 14.510706 + 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 + 2000 16738.491 -0.013255268 0 5269.5117 14.510532 + 2050 16738.556 -0.0365811 0 5269.5087 14.51029 + 2100 16738.633 -0.063209659 0 5269.5065 14.510219 + 2150 16738.607 -0.05601761 0 5269.5055 14.510231 + 2200 16738.557 -0.038423032 0 5269.5072 14.510404 + 2250 16738.515 -0.023709918 0 5269.5088 14.510539 + 2300 16738.489 -0.013249035 0 5269.5111 14.510621 + 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 + 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 + 2450 16738.464 -0.0023259756 0 5269.514 14.510746 + 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 + 2550 16738.581 -0.044940117 0 5269.5085 14.510315 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 + 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2700 16738.761 -0.10614946 0 5269.5038 14.499584 + 2750 16733.973 1.4038179 0 5269.5064 14.598107 + 2800 16738.585 -0.046813448 0 5269.5076 14.511073 + 2850 16738.487 -0.012558719 0 5269.5111 14.510111 + 2900 16738.465 -0.0026252725 0 5269.514 14.510277 + 2950 16738.476 -0.0082220764 0 5269.512 14.510223 + 3000 16738.66 -0.071284779 0 5269.507 14.509758 + 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3100 16653.226 26.818761 0 5269.5009 14.496764 + 3150 16739.351 -0.30690375 0 5269.4886 13.643904 + 3200 16733.238 1.6025328 0 5269.4737 12.016934 + 3250 16734.374 1.2554428 0 5269.4841 11.963561 + 3300 16732.156 1.9585967 0 5269.4893 12.234024 + 3350 16738.655 -0.079693236 0 5269.497 12.092757 + 3400 16738.543 -0.042215005 0 5269.4991 12.092809 + 3450 16738.591 -0.059327511 0 5269.4972 12.092536 + 3500 16738.759 -0.11761245 0 5269.4918 12.09203 + 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3600 16734.939 1.0821936 0 5269.4891 12.173591 + 3650 16738.808 -0.13663195 0 5269.4882 12.027009 + 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3750 16737.731 0.20706557 0 5269.4927 12.061948 + 3800 16738.578 -0.05582043 0 5269.4965 12.035665 + 3850 16738.471 -0.016307928 0 5269.5024 12.035302 + 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 + 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 + 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 + 4050 16738.437 0 0 5269.5078 12.035454 + 4100 16738.437 0 0 5269.508 12.035435 + 4150 16738.438 0 0 5269.5081 12.035426 + 4200 16738.438 0 0 5269.5083 12.035432 + 4250 16738.439 0 0 5269.5085 12.035447 + 4300 16738.439 0 0 5269.5086 12.035463 + 4350 16738.44 0 0 5269.5087 12.035474 + 4400 16738.44 0 0 5269.5088 12.035478 + 4450 16738.44 0 0 5269.5089 12.035474 + 4500 16738.44 0 0 5269.509 12.035462 + 4550 16738.441 0 0 5269.5092 12.035449 + 4600 16738.441 0 0 5269.5093 12.035445 + 4650 16738.442 0 0 5269.5095 12.035451 + 4700 16738.442 0 0 5269.5096 12.03546 + 4750 16738.443 0 0 5269.5097 12.035465 + 4800 16738.443 0 0 5269.5098 12.035466 + 4850 16738.443 0 0 5269.51 12.035463 + 4900 16738.444 0 0 5269.5101 12.035456 + 4950 16738.444 0 0 5269.5102 12.035447 + 5000 16738.445 0 0 5269.5104 12.03544 + 5050 16738.445 0 0 5269.5105 12.035442 + 5100 16738.446 0 0 5269.5107 12.035455 + 5150 16738.446 0 0 5269.5108 12.03547 + 5200 16738.446 0 0 5269.5109 12.035479 + 5250 16738.447 0 0 5269.511 12.035479 + 5300 16738.447 0 0 5269.5111 12.03547 + 5350 16738.447 0 0 5269.5112 12.035454 + 5400 16738.448 0 0 5269.5113 12.035434 + 5450 16738.448 0 0 5269.5115 12.03542 + 5500 16738.449 0 0 5269.5117 12.035422 + 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 + 5600 16738.51 -0.021618357 0 5269.5092 12.035106 + 5650 16738.622 -0.059214788 0 5269.507 12.035694 + 5700 16395.28 108.06942 0 5269.5463 24.369038 + 5750 16738.544 -0.033973429 0 5269.5077 12.011261 + 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 + 5850 16738.451 0 0 5269.5123 12.011709 + 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 + 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 + 6000 16738.452 0 0 5269.5128 12.011688 + 6050 16738.453 0 0 5269.513 12.011702 + 6100 16738.453 0 0 5269.5131 12.011716 + 6150 16738.454 0 0 5269.5132 12.011725 + 6200 16738.454 0 0 5269.5133 12.011728 + 6250 16738.454 0 0 5269.5134 12.011723 + 6300 16738.455 0 0 5269.5135 12.011712 + 6350 16738.455 0 0 5269.5137 12.0117 + 6400 16738.456 0 0 5269.5138 12.011697 + 6450 16738.456 0 0 5269.514 12.011704 + 6500 16738.456 0 0 5269.5141 12.011714 + 6550 16738.457 0 0 5269.5142 12.011719 + 6600 16738.457 0 0 5269.5143 12.011718 + 6650 16738.458 0 0 5269.5144 12.011713 + 6700 16738.458 0 0 5269.5146 12.011705 + 6750 16738.459 0 0 5269.5147 12.011696 + 6800 16738.459 0 0 5269.5149 12.01169 + 6850 16738.46 0 0 5269.515 12.011695 + 6900 16738.46 0 0 5269.5152 12.01171 + 6950 16738.46 0 0 5269.5153 12.011726 + 7000 16738.461 0 0 5269.5154 12.011736 + 7050 16738.461 0 0 5269.5155 12.011737 + 7100 16738.461 0 0 5269.5155 12.011728 + 7150 16738.461 0 0 5269.5156 12.011712 + 7200 16738.462 0 0 5269.5158 12.011691 + 7250 16738.463 0 0 5269.516 12.011676 + 7300 16738.463 0 0 5269.5162 12.011677 + 7350 16738.464 0 0 5269.5164 12.011693 + 7400 16738.464 0 0 5269.5165 12.011713 + 7450 16738.465 0 0 5269.5166 12.011729 + 7500 16738.465 0 0 5269.5167 12.011736 + 7550 16738.465 0 0 5269.5168 12.011734 + 7600 16738.465 0 0 5269.5168 12.011722 + 7650 16738.466 0 0 5269.517 12.011704 + 7700 16738.466 0 0 5269.5171 12.011687 + 7750 16738.467 0 0 5269.5173 12.011681 + 7800 16738.467 0 0 5269.5175 12.011687 + 7850 16738.468 0 0 5269.5176 12.0117 + 7900 16738.468 0 0 5269.5178 12.011712 + 7950 16738.469 0 0 5269.5179 12.011721 + 8000 16738.469 0 0 5269.518 12.011724 + 8050 16738.469 0 0 5269.5181 12.01172 + 8100 16738.47 0 0 5269.5182 12.011709 + 8150 16738.47 0 0 5269.5183 12.0117 + 8200 16738.47 0 0 5269.5185 12.0117 + 8250 16738.471 0 0 5269.5186 12.011709 + 8300 16738.471 0 0 5269.5187 12.011719 + 8350 16738.472 0 0 5269.5189 12.011723 + 8400 16738.472 0 0 5269.519 12.01172 + 8450 16738.473 -0.00039690661 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8550 16738.483 -0.0045307409 0 5269.5178 12.01162 + 8600 16738.474 -0.00076532814 0 5269.5189 12.011681 + 8650 16738.474 0 0 5269.5197 12.011699 + 8700 16738.475 0 0 5269.5199 12.011715 + 8750 16738.475 0 0 5269.52 12.011732 + 8800 16738.475 0 0 5269.52 12.011743 + 8850 16738.476 0 0 5269.5201 12.011744 + 8900 16738.476 0 0 5269.5202 12.011735 + 8950 16738.476 0 0 5269.5203 12.011719 + 9000 16738.477 0 0 5269.5205 12.011698 + 9050 16738.477 0 0 5269.5206 12.011683 + 9100 16738.478 0 0 5269.5208 12.011684 + 9150 16738.479 0 0 5269.521 12.011701 + 9200 16738.479 0 0 5269.5212 12.011722 + 9250 16738.479 0 0 5269.5213 12.011738 + 9300 16738.48 0 0 5269.5214 12.011746 + 9350 16738.48 0 0 5269.5214 12.011744 + 9400 16738.48 0 0 5269.5215 12.011732 + 9450 16738.48 0 0 5269.5216 12.011715 + 9500 16738.481 -0.0003765244 0 5269.5216 12.011692 + 9550 16738.493 -0.0053156165 0 5269.5203 12.011611 + 9600 16738.549 -0.026814372 0 5269.5163 12.011415 + 9650 16738.765 -0.10191524 0 5269.5092 12.011013 + 9700 16735.041 1.0589899 0 5269.4979 12.062708 + 9750 16738.013 0.13550096 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270505 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984559 0 5269.5242 11.395085 + 9950 16738.49 0 0 5269.5245 11.395077 + 10000 16738.49 0 0 5269.5246 11.395075 +Loop time of 0.137668 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.00791883 (5.75212) +Neigh time (%) = 0.0309033 (22.4477) +Comm time (%) = 0.0089097 (6.47187) +Outpt time (%) = 0.015656 (11.3723) +Other time (%) = 0.0742803 (53.956) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 998 +Dangerous builds = 997 diff --git a/examples/rigid/log.rigid.9Jan12.linux.4 b/examples/rigid/log.rigid.9Jan12.linux.4 new file mode 100644 index 0000000000..678c2f5eb0 --- /dev/null +++ b/examples/rigid/log.rigid.9Jan12.linux.4 @@ -0,0 +1,306 @@ +LAMMPS (10 Jan 2012) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 10 18 +9 atoms in group clump2 +group clump3 id <> 19 27 +9 atoms in group clump3 +group clump4 id <> 28 36 +9 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 46 54 +9 atoms in group clump6 +group clump7 id <> 55 63 +9 atoms in group clump7 +group clump8 id <> 64 72 +9 atoms in group clump8 +group clump9 id <> 73 81 +9 atoms in group clump9 + +fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +9 rigid bodies with 81 atoms + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.82479 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 115.29439 5235.9179 0 5272.2142 -2.7403788 + 50 14910.685 571.71558 0 5265.82 32.006171 + 100 16298.442 136.66184 0 5267.653 16.444229 + 150 16682.606 17.490511 0 5269.4219 14.900344 + 200 16733.929 1.372872 0 5269.4617 14.569267 + 250 16738.853 -0.15252816 0 5269.4864 14.496404 + 300 16738.588 -0.055171335 0 5269.5002 14.496025 + 350 16738.492 -0.017444677 0 5269.5077 14.496446 + 400 16738.464 -0.0060102023 0 5269.5104 14.496618 + 450 16738.455 -0.0012713351 0 5269.5124 14.496701 + 500 16738.455 -0.00081068621 0 5269.5128 14.496709 + 550 16738.455 -0.00083203497 0 5269.5129 14.496707 + 600 16738.455 -0.00058355356 0 5269.5131 14.496709 + 650 16738.455 -0.00047226704 0 5269.5131 14.496708 + 700 16738.455 0 0 5269.5136 14.496713 + 750 16738.455 0 0 5269.5136 14.49671 + 800 16738.455 0 0 5269.5137 14.496709 + 850 16738.455 0 0 5269.5137 14.49671 + 900 16738.456 0 0 5269.5138 14.496713 + 950 16738.462 -0.0035323872 0 5269.5122 14.496671 + 1000 16738.586 -0.051135144 0 5269.5036 14.496229 + 1050 16737.358 0.32995057 0 5269.4981 14.525763 + 1100 16737.892 0.16210246 0 5269.4984 14.531983 + 1150 16738.703 -0.089235095 0 5269.5025 14.509899 + 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 + 1250 16738.456 0 0 5269.514 14.510704 + 1300 16738.457 0 0 5269.5141 14.510701 + 1350 16738.457 0 0 5269.5141 14.510699 + 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 + 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 + 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 + 1550 16738.457 0 0 5269.5143 14.51071 + 1600 16738.457 0 0 5269.5144 14.510712 + 1650 16738.457 0 0 5269.5144 14.510712 + 1700 16738.458 0 0 5269.5144 14.51071 + 1750 16738.458 0 0 5269.5145 14.510708 + 1800 16738.458 0 0 5269.5145 14.510706 + 1850 16738.458 0 0 5269.5146 14.510705 + 1900 16738.458 0 0 5269.5146 14.510706 + 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 + 2000 16738.491 -0.013255268 0 5269.5117 14.510532 + 2050 16738.556 -0.0365811 0 5269.5087 14.51029 + 2100 16738.633 -0.063209659 0 5269.5065 14.510219 + 2150 16738.607 -0.05601761 0 5269.5055 14.510231 + 2200 16738.557 -0.038423032 0 5269.5072 14.510404 + 2250 16738.515 -0.023709918 0 5269.5088 14.510539 + 2300 16738.489 -0.013249035 0 5269.5111 14.510621 + 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 + 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 + 2450 16738.464 -0.0023259756 0 5269.514 14.510746 + 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 + 2550 16738.581 -0.044940117 0 5269.5085 14.510315 + 2600 16738.427 -7.9722853e-05 0 5269.5046 14.510657 + 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2700 16738.761 -0.10614946 0 5269.5038 14.499584 + 2750 16733.973 1.4038179 0 5269.5064 14.598107 + 2800 16738.585 -0.046813448 0 5269.5076 14.511073 + 2850 16738.487 -0.012558719 0 5269.5111 14.510111 + 2900 16738.465 -0.0026252725 0 5269.514 14.510277 + 2950 16738.476 -0.0082220764 0 5269.512 14.510223 + 3000 16738.66 -0.071284779 0 5269.507 14.509758 + 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3100 16653.226 26.818761 0 5269.5009 14.496764 + 3150 16739.351 -0.30690375 0 5269.4886 13.643904 + 3200 16733.238 1.6025328 0 5269.4737 12.016934 + 3250 16734.374 1.2554428 0 5269.4841 11.963561 + 3300 16732.156 1.9585967 0 5269.4893 12.234024 + 3350 16738.655 -0.079693236 0 5269.497 12.092757 + 3400 16738.543 -0.042215005 0 5269.4991 12.092809 + 3450 16738.591 -0.059327511 0 5269.4972 12.092536 + 3500 16738.759 -0.11761245 0 5269.4918 12.09203 + 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3600 16734.939 1.0821936 0 5269.4891 12.173591 + 3650 16738.808 -0.13663194 0 5269.4882 12.027009 + 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3750 16737.731 0.20706557 0 5269.4927 12.061948 + 3800 16738.578 -0.05582043 0 5269.4965 12.035665 + 3850 16738.471 -0.016307928 0 5269.5024 12.035302 + 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 + 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 + 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 + 4050 16738.437 0 0 5269.5078 12.035454 + 4100 16738.437 0 0 5269.508 12.035435 + 4150 16738.438 0 0 5269.5081 12.035426 + 4200 16738.438 0 0 5269.5083 12.035432 + 4250 16738.439 0 0 5269.5085 12.035447 + 4300 16738.439 0 0 5269.5086 12.035463 + 4350 16738.44 0 0 5269.5087 12.035474 + 4400 16738.44 0 0 5269.5088 12.035478 + 4450 16738.44 0 0 5269.5089 12.035474 + 4500 16738.44 0 0 5269.509 12.035462 + 4550 16738.441 0 0 5269.5092 12.035449 + 4600 16738.441 0 0 5269.5093 12.035445 + 4650 16738.442 0 0 5269.5095 12.035451 + 4700 16738.442 0 0 5269.5096 12.03546 + 4750 16738.443 0 0 5269.5097 12.035465 + 4800 16738.443 0 0 5269.5098 12.035466 + 4850 16738.443 0 0 5269.51 12.035463 + 4900 16738.444 0 0 5269.5101 12.035456 + 4950 16738.444 0 0 5269.5102 12.035447 + 5000 16738.445 0 0 5269.5104 12.03544 + 5050 16738.445 0 0 5269.5105 12.035442 + 5100 16738.446 0 0 5269.5107 12.035455 + 5150 16738.446 0 0 5269.5108 12.03547 + 5200 16738.446 0 0 5269.5109 12.035479 + 5250 16738.447 0 0 5269.511 12.035479 + 5300 16738.447 0 0 5269.5111 12.03547 + 5350 16738.447 0 0 5269.5112 12.035454 + 5400 16738.448 0 0 5269.5113 12.035434 + 5450 16738.448 0 0 5269.5115 12.03542 + 5500 16738.449 0 0 5269.5117 12.035422 + 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 + 5600 16738.51 -0.021618357 0 5269.5092 12.035106 + 5650 16738.622 -0.059214788 0 5269.507 12.035694 + 5700 16395.28 108.06942 0 5269.5463 24.369038 + 5750 16738.544 -0.033973429 0 5269.5077 12.011261 + 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 + 5850 16738.451 0 0 5269.5123 12.011709 + 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 + 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 + 6000 16738.452 0 0 5269.5128 12.011688 + 6050 16738.453 0 0 5269.513 12.011702 + 6100 16738.453 0 0 5269.5131 12.011716 + 6150 16738.454 0 0 5269.5132 12.011725 + 6200 16738.454 0 0 5269.5133 12.011728 + 6250 16738.454 0 0 5269.5134 12.011723 + 6300 16738.455 0 0 5269.5135 12.011712 + 6350 16738.455 0 0 5269.5137 12.0117 + 6400 16738.456 0 0 5269.5138 12.011697 + 6450 16738.456 0 0 5269.514 12.011704 + 6500 16738.456 0 0 5269.5141 12.011714 + 6550 16738.457 0 0 5269.5142 12.011719 + 6600 16738.457 0 0 5269.5143 12.011718 + 6650 16738.458 0 0 5269.5144 12.011713 + 6700 16738.458 0 0 5269.5146 12.011705 + 6750 16738.459 0 0 5269.5147 12.011696 + 6800 16738.459 0 0 5269.5149 12.01169 + 6850 16738.46 0 0 5269.515 12.011695 + 6900 16738.46 0 0 5269.5152 12.01171 + 6950 16738.46 0 0 5269.5153 12.011726 + 7000 16738.461 0 0 5269.5154 12.011736 + 7050 16738.461 0 0 5269.5155 12.011737 + 7100 16738.461 0 0 5269.5155 12.011728 + 7150 16738.461 0 0 5269.5156 12.011712 + 7200 16738.462 0 0 5269.5158 12.011691 + 7250 16738.463 0 0 5269.516 12.011676 + 7300 16738.463 0 0 5269.5162 12.011677 + 7350 16738.464 0 0 5269.5164 12.011693 + 7400 16738.464 0 0 5269.5165 12.011713 + 7450 16738.465 0 0 5269.5166 12.011729 + 7500 16738.465 0 0 5269.5167 12.011736 + 7550 16738.465 0 0 5269.5168 12.011734 + 7600 16738.465 0 0 5269.5168 12.011722 + 7650 16738.466 0 0 5269.517 12.011704 + 7700 16738.466 0 0 5269.5171 12.011687 + 7750 16738.467 0 0 5269.5173 12.011681 + 7800 16738.467 0 0 5269.5175 12.011687 + 7850 16738.468 0 0 5269.5176 12.0117 + 7900 16738.468 0 0 5269.5178 12.011712 + 7950 16738.469 0 0 5269.5179 12.011721 + 8000 16738.469 0 0 5269.518 12.011724 + 8050 16738.469 0 0 5269.5181 12.01172 + 8100 16738.47 0 0 5269.5182 12.011709 + 8150 16738.47 0 0 5269.5183 12.0117 + 8200 16738.47 0 0 5269.5185 12.0117 + 8250 16738.471 0 0 5269.5186 12.011709 + 8300 16738.471 0 0 5269.5187 12.011719 + 8350 16738.472 0 0 5269.5189 12.011723 + 8400 16738.472 0 0 5269.519 12.01172 + 8450 16738.473 -0.00039690662 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 + 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 + 8650 16738.474 0 0 5269.5197 12.011699 + 8700 16738.475 0 0 5269.5199 12.011715 + 8750 16738.475 0 0 5269.52 12.011732 + 8800 16738.475 0 0 5269.52 12.011743 + 8850 16738.476 0 0 5269.5201 12.011744 + 8900 16738.476 0 0 5269.5202 12.011735 + 8950 16738.476 0 0 5269.5203 12.011719 + 9000 16738.477 0 0 5269.5205 12.011698 + 9050 16738.477 0 0 5269.5206 12.011683 + 9100 16738.478 0 0 5269.5208 12.011684 + 9150 16738.479 0 0 5269.521 12.011701 + 9200 16738.479 0 0 5269.5212 12.011722 + 9250 16738.479 0 0 5269.5213 12.011738 + 9300 16738.48 0 0 5269.5214 12.011746 + 9350 16738.48 0 0 5269.5214 12.011744 + 9400 16738.48 0 0 5269.5215 12.011732 + 9450 16738.48 0 0 5269.5216 12.011715 + 9500 16738.481 -0.00037652439 0 5269.5216 12.011692 + 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 + 9600 16738.549 -0.026814371 0 5269.5163 12.011415 + 9650 16738.765 -0.10191523 0 5269.5092 12.011013 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550084 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394973 + 9850 16738.489 -0.00067270545 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984574 0 5269.5242 11.395084 + 9950 16738.49 0 0 5269.5245 11.395076 + 10000 16738.49 0 0 5269.5246 11.395075 +Loop time of 0.196736 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0025723 (1.30749) +Neigh time (%) = 0.010328 (5.24968) +Comm time (%) = 0.0892789 (45.3801) +Outpt time (%) = 0.0199543 (10.1427) +Other time (%) = 0.0746023 (37.92) + +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 998 +Dangerous builds = 997 diff --git a/examples/rigid/log.rigid.poems.9Jan12.linux.1 b/examples/rigid/log.rigid.poems.9Jan12.linux.1 new file mode 100644 index 0000000000..1bae6ad511 --- /dev/null +++ b/examples/rigid/log.rigid.poems.9Jan12.linux.1 @@ -0,0 +1,306 @@ +LAMMPS (10 Jan 2012) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.9398 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384278 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699139 + 1200 21815.003 45.317413 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064079 + 1300 20780.781 217.36508 0 3680.8286 6.0538613 + 1350 20558.971 254.36484 0 3680.8601 -3.6773928 + 1400 21485.029 99.812897 0 3680.6511 -16.185475 + 1450 21771.107 52.159622 0 3680.6775 -2.4756668 + 1500 21520.948 93.50391 0 3680.3286 2.1023576 + 1550 21351.418 121.68135 0 3680.2511 5.5159926 + 1600 20778.805 216.92181 0 3680.0559 15.089192 + 1650 21477.637 100.21848 0 3679.8247 -1.1045589 + 1700 18501.336 596.47967 0 3680.0357 -15.679718 + 1750 18563.641 587.34804 0 3681.2882 33.532242 + 1800 19110.182 494.82394 0 3679.8543 18.024056 + 1850 21364.187 119.23612 0 3679.9339 2.5290785 + 1900 20146.615 322.15055 0 3679.9197 5.7314455 + 1950 20692.672 231.25319 0 3680.0319 4.2977815 + 2000 20943.904 189.11228 0 3679.7629 -22.6447 + 2050 19667.984 401.84213 0 3679.8394 3.6248494 + 2100 20280.339 299.77895 0 3679.8354 7.480669 + 2150 19181.64 483.55835 0 3680.4983 22.624694 + 2200 21300.479 130.65196 0 3680.7318 4.7093384 + 2250 20486.287 266.74857 0 3681.1297 -8.6495123 + 2300 18651.575 572.50504 0 3681.1009 -5.261082 + 2350 21514.238 95.495372 0 3681.2017 -9.3698609 + 2400 21465.082 103.76223 0 3681.2758 -29.530492 + 2450 20102.547 331.8625 0 3682.2869 35.630207 + 2500 20766.689 221.28369 0 3682.3986 -12.4229 + 2550 20456.257 272.87511 0 3682.2513 -22.515235 + 2600 21464.354 104.88637 0 3682.2788 -10.110008 + 2650 20885.777 201.39511 0 3682.358 5.0268371 + 2700 18576.387 586.63809 0 3682.7026 22.269183 + 2750 21023.584 178.26789 0 3682.1985 -8.8172166 + 2800 21363.884 121.51908 0 3682.1664 -6.913586 + 2850 17264.155 805.16849 0 3682.5276 29.921611 + 2900 19751.146 390.19286 0 3682.0506 8.8575471 + 2950 21171.167 153.48579 0 3682.0136 1.9171651 + 3000 18698.646 565.2524 0 3681.6934 -16.611709 + 3050 19756.096 389.49951 0 3682.1822 0.79771573 + 3100 20716.934 229.53125 0 3682.3536 18.675629 + 3150 21107.033 164.26375 0 3682.1026 6.292817 + 3200 21194.557 149.62327 0 3682.0495 0.40762301 + 3250 19019.061 511.83944 0 3681.683 -1.0191767 + 3300 19904.232 364.91979 0 3682.2917 1.580824 + 3350 19383.048 452.00672 0 3682.5146 8.9939778 + 3400 18629.871 577.12591 0 3682.1044 19.393397 + 3450 20366.419 287.55662 0 3681.9598 6.7676479 + 3500 20957.937 189.21014 0 3682.1996 9.17515 + 3550 21807.252 47.635006 0 3682.1771 2.2490841 + 3600 21690.617 67.029898 0 3682.1327 -1.4725416 + 3650 21600.202 82.085085 0 3682.1188 -3.9470263 + 3700 19902.074 365.09934 0 3682.1117 3.5789954 + 3750 20669.825 237.14074 0 3682.1116 -7.992071 + 3800 20226.287 311.40404 0 3682.4519 -11.829103 + 3850 20713.814 230.18758 0 3682.4899 -11.37713 + 3900 19621.738 411.85323 0 3682.1428 -0.86016858 + 3950 20828.921 210.87742 0 3682.3643 -1.7978283 + 4000 21734.525 60.230547 0 3682.6513 3.0013342 + 4050 19859.621 371.8688 0 3681.8056 19.53421 + 4100 20748.845 224.82927 0 3682.9701 -0.67873587 + 4150 19578.269 420.02964 0 3683.0745 4.448634 + 4200 19142.314 492.92862 0 3683.3143 7.5300212 + 4250 20189.963 318.02141 0 3683.0152 2.2489634 + 4300 20569.793 254.7842 0 3683.0831 2.014004 + 4350 21505.248 99.029749 0 3683.2377 -1.8448103 + 4400 21795.012 50.799563 0 3683.3016 -3.3446933 + 4450 21630.638 78.27653 0 3683.3829 0.97935456 + 4500 20485.622 268.77758 0 3683.0479 9.0931688 + 4550 21328.202 128.77982 0 3683.4802 6.9392514 + 4600 20425.456 279.4671 0 3683.7097 14.657178 + 4650 21734.316 61.575892 0 3683.9619 -6.1228621 + 4700 20377.517 287.77871 0 3684.0315 -10.350636 + 4750 21765.762 56.481378 0 3684.1084 -13.686961 + 4800 21064.967 173.07588 0 3683.9038 -3.5246286 + 4850 21496.739 100.96272 0 3683.7525 3.4134893 + 4900 21387.734 118.85944 0 3683.4818 2.7545377 + 4950 21606.598 82.305575 0 3683.4052 2.7661083 + 5000 20813.389 211.50552 0 3680.4037 -1.99709 + 5050 21258.837 140.0257 0 3683.1652 -4.6011608 + 5100 18840.1 543.32464 0 3683.3413 31.178048 + 5150 22005.655 16.168882 0 3683.778 -4.3729594 + 5200 20808.086 215.87951 0 3683.8939 7.4410336 + 5250 18679.669 570.83153 0 3684.1098 14.191478 + 5300 19753.173 391.94671 0 3684.1422 -8.5241508 + 5350 21608.313 82.705694 0 3684.0912 -3.6094817 + 5400 21488.174 102.68409 0 3684.0464 4.2600964 + 5450 17518.356 764.26875 0 3683.9947 -0.12243804 + 5500 21696.071 68.069788 0 3684.0816 -1.5476526 + 5550 18502.148 599.7684 0 3683.4597 37.379976 + 5600 18128.267 662.17376 0 3683.5516 16.554047 + 5650 18537.13 594.3189 0 3683.8406 12.05774 + 5700 20851.723 208.91824 0 3684.2053 -4.3830301 + 5750 20941.372 194.08984 0 3684.3185 -0.1943864 + 5800 20194.472 318.72727 0 3684.4726 5.154744 + 5850 20856.188 208.56814 0 3684.5994 3.2314482 + 5900 21125.245 164.07233 0 3684.9465 -0.33002911 + 5950 20138.458 328.54345 0 3684.9532 10.557313 + 6000 20981.486 188.51066 0 3685.4249 -9.0163197 + 6050 20822.112 215.14903 0 3685.5011 -18.139995 + 6100 20076.859 339.70008 0 3685.8432 -3.0307257 + 6150 19953.615 360.46342 0 3686.066 8.3344429 + 6200 20903.384 202.40101 0 3686.2984 -0.39424049 + 6250 21134.826 163.89116 0 3686.3621 -4.1668704 + 6300 21258.213 143.90658 0 3686.9422 -7.391516 + 6350 20373.797 291.10416 0 3686.7369 -14.895748 + 6400 19051.752 510.8571 0 3686.1491 -0.078518196 + 6450 19649.32 412.61991 0 3687.5065 -1.5921483 + 6500 20142.923 330.66911 0 3687.8229 6.8022912 + 6550 19574.327 424.60137 0 3686.9891 11.82743 + 6600 16105.355 1002.7817 0 3687.0076 17.558797 + 6650 21537.744 97.953562 0 3687.5775 2.735191 + 6700 16808.381 887.46461 0 3688.8614 -9.3638392 + 6750 16391.199 958.16942 0 3690.0359 24.040757 + 6800 19891.18 371.95843 0 3687.1551 -25.326616 + 6850 19344.505 464.12314 0 3688.2073 -16.88882 + 6900 21489.989 106.09106 0 3687.7559 -2.7741331 + 6950 19023.694 517.19865 0 3687.8143 12.795625 + 7000 21072.663 175.47912 0 3687.5897 -4.6260178 + 7050 19697.946 404.85665 0 3687.8476 0.96426982 + 7100 20684.854 240.16243 0 3687.638 -6.9283531 + 7150 20888.947 205.87412 0 3687.3653 2.4592293 + 7200 20709.233 235.52341 0 3687.0622 1.8850608 + 7250 20644.676 246.05983 0 3686.8391 -1.9432958 + 7300 19940.501 363.58269 0 3686.9996 8.7916219 + 7350 20904.854 202.70884 0 3686.8511 1.1932912 + 7400 19794.615 388.44762 0 3687.5502 4.2494869 + 7450 20398.713 287.96541 0 3687.7509 1.9565661 + 7500 14969.907 1195.4664 0 3690.451 61.49775 + 7550 20048.243 346.41733 0 3687.7911 8.8637262 + 7600 13724.843 1400.6649 0 3688.1386 -28.102927 + 7650 17323.581 800.37606 0 3687.6396 17.015401 + 7700 20781.624 224.2726 0 3687.8767 2.5260419 + 7750 19629.33 416.31516 0 3687.8702 18.39744 + 7800 20804.173 220.99571 0 3688.3579 11.409891 + 7850 20756.856 228.60421 0 3688.0803 -33.84006 + 7900 21716.444 68.965593 0 3688.3729 -12.291272 + 7950 19610.154 419.14133 0 3687.5002 1.7759679 + 8000 18622.409 585.42868 0 3689.1635 26.686729 + 8050 19777.369 392.63726 0 3688.8654 -22.209128 + 8100 16497.521 939.24542 0 3688.8322 -42.367659 + 8150 19446.13 444.3108 0 3685.3324 32.613169 + 8200 20411.209 286.5915 0 3688.4597 -5.2887315 + 8250 14328.544 1302.6847 0 3690.7753 15.143982 + 8300 21405.234 121.47682 0 3689.0157 -4.6378296 + 8350 15481.055 1109.2428 0 3689.4186 57.85088 + 8400 14139.682 1332.356 0 3688.9697 -0.1974486 + 8450 15623.736 1084.5594 0 3688.5155 37.668188 + 8500 18872.571 543.29677 0 3688.7253 -11.622477 + 8550 18568.346 594.15647 0 3688.8809 -0.53198127 + 8600 18857.924 546.26599 0 3689.2533 6.9976522 + 8650 20422.926 285.18311 0 3689.0041 -2.1124395 + 8700 15904.428 1038.6394 0 3689.3774 11.108432 + 8750 17585.096 758.32272 0 3689.172 -13.175342 + 8800 19561.883 429.1997 0 3689.5135 31.379344 + 8850 21083.378 174.46783 0 3688.3642 -1.405537 + 8900 21922.179 35.258703 0 3688.9551 0.92994553 + 8950 15270.836 1145.5748 0 3690.714 59.72214 + 9000 21236.73 149.52929 0 3688.9843 3.6894217 + 9050 20391.028 289.54828 0 3688.053 -12.318301 + 9100 19963.6 361.58733 0 3688.854 -1.6201635 + 9150 20852.5 213.26173 0 3688.6783 3.4781812 + 9200 17559.276 763.58389 0 3690.13 23.653055 + 9250 20719.763 235.38861 0 3688.6825 -7.2385902 + 9300 20210.461 320.16875 0 3688.5789 0.71513298 + 9350 20589.665 256.39159 0 3688.0025 11.766742 + 9400 21888.845 39.743204 0 3687.884 0.2325157 + 9450 19995.034 355.22797 0 3687.7336 -30.801824 + 9500 20562.534 260.81379 0 3687.9028 7.6818244 + 9550 20724.259 233.42976 0 3687.4729 2.5906906 + 9600 21156.272 161.92778 0 3687.9731 -3.6794578 + 9650 15407.774 1117.1504 0 3685.1127 10.296536 + 9700 20086.616 339.94203 0 3687.7114 6.85039 + 9750 21017.639 184.92766 0 3687.8675 -4.924906 + 9800 17788.545 723.17057 0 3687.928 19.866063 + 9850 21918.073 35.503859 0 3688.516 -1.9119993 + 9900 17765.237 727.83046 0 3688.7033 19.055502 + 9950 21306.635 137.72864 0 3688.8345 -5.5977574 + 10000 21575.787 92.853786 0 3688.8182 -4.0094168 +Loop time of 3.45277 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.153845 (4.4557) +Neigh time (%) = 0.0926647 (2.68378) +Comm time (%) = 0.0103235 (0.298993) +Outpt time (%) = 0.0163345 (0.473085) +Other time (%) = 3.1796 (92.0884) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 750 ave 750 max 750 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 750 +Ave neighs/atom = 9.25926 +Neighbor list builds = 990 +Dangerous builds = 927 diff --git a/examples/rigid/log.rigid.poems.9Jan12.linux.4 b/examples/rigid/log.rigid.poems.9Jan12.linux.4 new file mode 100644 index 0000000000..fe2bfc73a0 --- /dev/null +++ b/examples/rigid/log.rigid.poems.9Jan12.linux.4 @@ -0,0 +1,306 @@ +LAMMPS (10 Jan 2012) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.90125 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384277 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699149 + 1200 21815.003 45.317415 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064078 + 1300 20780.781 217.36506 0 3680.8286 6.0538616 + 1350 20558.971 254.36482 0 3680.8601 -3.6773956 + 1400 21485.029 99.812922 0 3680.6511 -16.185473 + 1450 21771.107 52.159608 0 3680.6775 -2.4756674 + 1500 21520.948 93.503928 0 3680.3286 2.1023577 + 1550 21351.418 121.68138 0 3680.2511 5.515995 + 1600 20778.805 216.92177 0 3680.0559 15.089187 + 1650 21477.638 100.21835 0 3679.8247 -1.1045756 + 1700 18501.339 596.47913 0 3680.0357 -15.679677 + 1750 18563.642 587.34787 0 3681.2882 33.532207 + 1800 19110.186 494.82333 0 3679.8543 18.024046 + 1850 21364.191 119.23538 0 3679.9339 2.5291119 + 1900 20146.628 322.14841 0 3679.9197 5.7313081 + 1950 20692.671 231.25336 0 3680.0319 4.2977737 + 2000 20943.904 189.11227 0 3679.7629 -22.645146 + 2050 19668.063 401.82894 0 3679.8394 3.6252006 + 2100 20280.448 299.76054 0 3679.8353 7.4807993 + 2150 19181.869 483.52061 0 3680.4987 22.620257 + 2200 21300.14 130.70883 0 3680.7322 4.710318 + 2250 20486.992 266.63125 0 3681.1299 -8.6453582 + 2300 18653.249 572.22692 0 3681.1018 -5.2639533 + 2350 21513.474 95.623043 0 3681.2021 -9.3615923 + 2400 21466.352 103.55115 0 3681.2765 -29.563489 + 2450 20099.92 332.30226 0 3682.2888 35.75288 + 2500 20764.233 221.69469 0 3682.4003 -12.472324 + 2550 20434.265 276.55013 0 3682.261 -22.406554 + 2600 21466.593 104.51528 0 3682.2808 -10.076416 + 2650 20808.645 214.25423 0 3682.3618 5.1518496 + 2700 18565.645 588.3715 0 3682.6457 22.26312 + 2750 20753.062 223.37556 0 3682.2193 -7.8155982 + 2800 20986.776 184.39985 0 3682.1958 -7.0608776 + 2850 16721.211 895.59298 0 3682.4615 33.619161 + 2900 19294.24 466.43871 0 3682.1454 8.0033435 + 2950 20471.71 270.09532 0 3682.047 2.5545202 + 3000 20609.248 247.27073 0 3682.1453 -1.8817723 + 3050 18576.568 586.31423 0 3682.4089 -1.7806882 + 3100 19790.767 383.54865 0 3682.0099 -6.0384293 + 3150 20941.678 191.88039 0 3682.16 4.7195299 + 3200 20187.734 317.22178 0 3681.8441 7.1381064 + 3250 19982.327 351.80543 0 3682.1932 -10.356822 + 3300 19720.165 395.60482 0 3682.299 12.415019 + 3350 20008.047 347.27468 0 3681.9491 5.0458582 + 3400 20411.522 280.16521 0 3682.0855 -7.1769483 + 3450 20046.145 341.27051 0 3682.2947 0.22584972 + 3500 17937.429 692.9726 0 3682.544 16.131523 + 3550 18771.683 553.86993 0 3682.4837 -1.5944448 + 3600 19901.288 364.81878 0 3681.7001 -24.39551 + 3650 20746.323 224.83374 0 3682.5543 -7.6981313 + 3700 21681.686 68.935986 0 3682.5503 -5.7316854 + 3750 21130.966 160.34639 0 3682.174 2.5404231 + 3800 19573.729 419.87434 0 3682.1625 10.483835 + 3850 19672.797 403.73028 0 3682.5297 7.9092657 + 3900 19429.209 444.39996 0 3682.6014 4.6871663 + 3950 18794.538 550.12554 0 3682.5485 -3.4850598 + 4000 18356.499 622.71257 0 3682.1291 21.961288 + 4050 18499.159 599.5728 0 3682.7659 9.7197804 + 4100 18893.082 533.58148 0 3682.4285 7.1537738 + 4150 18555.438 590.46012 0 3683.0331 -5.9854705 + 4200 20095.772 332.86056 0 3682.1558 6.0048046 + 4250 21395.629 117.09714 0 3683.0352 -12.849296 + 4300 20642.157 242.80387 0 3683.1634 -7.1285142 + 4350 16782.008 886.90013 0 3683.9014 59.279202 + 4400 21722.722 63.477041 0 3683.9307 -6.7708918 + 4450 21483.705 103.77396 0 3684.3914 -14.801558 + 4500 18637.223 577.90593 0 3684.1097 -5.399645 + 4550 21501.072 101.01026 0 3684.5223 -0.2687012 + 4600 21419.25 114.67746 0 3684.5525 -5.1248351 + 4650 19532.212 428.88221 0 3684.251 -13.937733 + 4700 19108.648 500.22789 0 3685.0025 0.72814013 + 4750 21304.939 134.30984 0 3685.133 -10.419682 + 4800 21011.564 183.12003 0 3685.0474 -0.21596054 + 4850 21288.378 137.28914 0 3685.3522 -3.783224 + 4900 20238.761 312.44314 0 3685.57 -0.89650269 + 4950 20973.64 190.4195 0 3686.0262 2.3977528 + 5000 20982.662 188.75492 0 3685.8652 -10.898981 + 5050 20287.196 304.79028 0 3685.9895 7.9988821 + 5100 20161.046 325.98224 0 3686.1566 11.304549 + 5150 20768.1 224.94586 0 3686.2959 -11.679983 + 5200 20550.091 261.40569 0 3686.4209 -3.8503144 + 5250 20274.307 307.08369 0 3686.1349 3.2350203 + 5300 21107.734 168.31547 0 3686.2711 -2.7299125 + 5350 21575.088 90.511714 0 3686.3597 -23.416041 + 5400 19335.208 463.98466 0 3686.5193 1.1686111 + 5450 20334.202 297.13584 0 3686.1696 7.9612042 + 5500 18596.894 586.39323 0 3685.8756 19.42362 + 5550 16402.199 953.72484 0 3687.4247 -7.6804149 + 5600 19716.462 400.17421 0 3686.2512 0.73274328 + 5650 19794.552 387.60203 0 3686.694 7.4829917 + 5700 21404.995 119.38491 0 3686.884 1.1256427 + 5750 21737.498 64.038982 0 3686.9553 0.66497166 + 5800 21196.338 153.70183 0 3686.4248 -4.0562788 + 5850 18817.877 550.28735 0 3686.6001 15.517346 + 5900 20855.92 210.47881 0 3686.4654 -6.7252193 + 5950 18187.477 655.72108 0 3686.9673 -5.840425 + 6000 21574.226 91.415225 0 3687.1196 -4.1947877 + 6050 20647.597 245.36705 0 3686.6333 -4.2710188 + 6100 20195.663 320.68953 0 3686.6333 1.9183471 + 6150 19569.943 425.30544 0 3686.9627 -2.0191803 + 6200 21009.348 185.15969 0 3686.7176 -1.5383241 + 6250 21311.107 135.08699 0 3686.9382 -8.4198399 + 6300 18617.034 583.66046 0 3686.4994 11.716969 + 6350 19818.978 382.62883 0 3685.7919 4.9679172 + 6400 21403.509 119.46416 0 3686.7156 -1.3369474 + 6450 16394.437 955.35248 0 3687.7587 22.900909 + 6500 15570.429 1095.0835 0 3690.155 -24.50813 + 6550 20905.847 202.70205 0 3687.0099 -5.4533991 + 6600 20419.664 282.65592 0 3685.9333 -1.0348411 + 6650 16008.949 1023.4924 0 3691.6506 48.451181 + 6700 18929.104 531.79459 0 3686.6452 8.487112 + 6750 20317.67 301.1228 0 3687.4011 -9.6972866 + 6800 21238.238 147.54216 0 3687.2486 -4.457873 + 6850 19469.334 441.11845 0 3686.0075 29.322933 + 6900 20880.087 207.70983 0 3687.7244 -4.1197403 + 6950 20864.561 210.00891 0 3687.4358 -9.4014401 + 7000 21701.899 70.744638 0 3687.7278 2.6762921 + 7050 18936.455 531.70563 0 3687.7815 29.134314 + 7100 21418.983 118.08942 0 3687.9199 0.64845095 + 7150 21271.75 142.65664 0 3687.9482 -6.1860835 + 7200 21584.017 90.531714 0 3687.8679 -15.915843 + 7250 20478.212 274.65055 0 3687.6858 3.5293379 + 7300 20787.975 223.07914 0 3687.7416 8.3746157 + 7350 21169.849 159.84727 0 3688.1554 4.806229 + 7400 18050.739 679.46766 0 3687.9242 0.1356599 + 7450 21759.344 61.894907 0 3688.4523 -6.0686382 + 7500 20115.323 334.36139 0 3686.9153 -3.9834726 + 7550 21513.687 103.04204 0 3688.6565 -3.6546291 + 7600 20396.612 289.44922 0 3688.8845 8.3149013 + 7650 19954.93 363.06299 0 3688.8846 6.7857536 + 7700 20579.453 259.44475 0 3689.3535 -13.300779 + 7750 21435.784 117.44734 0 3690.078 -3.5454036 + 7800 19676.963 410.82634 0 3690.3202 16.17995 + 7850 22001.763 23.427845 0 3690.3883 -3.2253193 + 7900 21367.244 128.97238 0 3690.1797 -10.139451 + 7950 21835.619 51.102569 0 3690.3723 -6.9113133 + 8000 21081.866 176.87472 0 3690.519 -3.400648 + 8050 17587.847 759.00567 0 3690.3134 42.149831 + 8100 20622.874 253.16935 0 3690.3149 -1.0529121 + 8150 18826.468 552.8081 0 3690.5528 -26.78369 + 8200 19639.531 417.23576 0 3690.491 11.18475 + 8250 18736.82 568.57113 0 3691.3744 6.4120512 + 8300 21628.735 86.117146 0 3690.9062 -15.136564 + 8350 21300.133 140.75663 0 3690.7788 -1.3028295 + 8400 20100.75 340.28553 0 3690.4105 2.3621868 + 8450 20330.628 301.64835 0 3690.0863 -6.9035421 + 8500 21379.743 126.87873 0 3690.1693 -0.67103323 + 8550 21693.455 74.592469 0 3690.1683 -6.6175553 + 8600 20824.252 219.41263 0 3690.1212 1.7682173 + 8650 20289.679 308.59538 0 3690.2085 11.354028 + 8700 21803.688 56.071063 0 3690.0191 -2.6145414 + 8750 21111.316 171.22439 0 3689.777 6.7898851 + 8800 20775.535 227.17109 0 3689.7603 9.4162984 + 8850 19043.442 515.72721 0 3689.6343 5.3736614 + 8900 21157.163 163.34868 0 3689.5426 1.4354174 + 8950 20978.891 192.95509 0 3689.437 0.96560879 + 9000 21292.787 140.85118 0 3689.6489 -8.9387525 + 9050 20239.076 316.1505 0 3689.3299 8.0442974 + 9100 19869.892 377.60414 0 3689.2529 -7.7929877 + 9150 21454.531 113.72022 0 3689.4753 -13.322839 + 9200 17967.414 695.13611 0 3689.705 5.5120587 + 9250 20511.881 271.10991 0 3689.7567 7.4880289 + 9300 19920.611 369.49427 0 3689.5961 20.373053 + 9350 20461.102 279.43877 0 3689.6224 10.339057 + 9400 20099.827 339.51057 0 3689.4817 6.7892922 + 9450 19918.317 369.41224 0 3689.1318 10.326641 + 9500 21020.607 186.56179 0 3689.9963 7.3622937 + 9550 21179.796 160.20422 0 3690.1702 -1.0782427 + 9600 21518.982 104.08914 0 3690.5861 -5.3790399 + 9650 21206.19 156.4724 0 3690.8374 1.6109043 + 9700 21452.317 115.4785 0 3690.8646 -6.2719599 + 9750 19577.709 427.73595 0 3690.6875 -5.943044 + 9800 15600.07 1090.9222 0 3690.9338 12.384319 + 9850 18256.931 647.85044 0 3690.6723 3.3325276 + 9900 20351.693 298.44268 0 3690.3914 1.2947227 + 9950 21085.505 176.1557 0 3690.4065 -6.3748251 + 10000 18801.541 557.05356 0 3690.6438 -8.7522263 +Loop time of 3.73749 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0412061 (1.10251) +Neigh time (%) = 0.0274655 (0.734866) +Comm time (%) = 0.341529 (9.13793) +Outpt time (%) = 0.0218447 (0.584475) +Other time (%) = 3.30544 (88.4402) + +Nlocal: 20.25 ave 79 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 46.25 ave 68 max 12 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 181.5 ave 722 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 726 +Ave neighs/atom = 8.96296 +Neighbor list builds = 990 +Dangerous builds = 920 diff --git a/examples/rigid/log.rigid.poems2.9Jan12.linux.1 b/examples/rigid/log.rigid.poems2.9Jan12.linux.1 new file mode 100644 index 0000000000..ee8b9b50f6 --- /dev/null +++ b/examples/rigid/log.rigid.poems2.9Jan12.linux.1 @@ -0,0 +1,310 @@ +LAMMPS (10 Jan 2012) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (fix_poems.cpp:331) +WARNING: More than one fix poems (fix_poems.cpp:331) +WARNING: One or more atoms are time integrated more than once (modify.cpp:240) +Memory usage per processor = 2.2859 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444672 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15169 0 3764.0939 -1.613454 + 1550 18147.996 404.12676 0 3764.8668 8.4194769 + 1600 18615.043 317.42464 0 3764.6548 -2.328898 + 1650 20120.654 38.887941 0 3764.935 -8.7620212 + 1700 19450.906 162.98296 0 3765.0025 2.3254683 + 1750 19374.633 177.37942 0 3765.2744 8.9328782 + 1800 19424.403 167.93976 0 3765.0514 0.081237835 + 1850 17936.373 442.81943 0 3764.3699 6.6007243 + 1900 19982.597 64.405942 0 3764.8868 -2.953039 + 1950 16216.047 761.87633 0 3764.848 13.993767 + 2000 18584.36 322.1319 0 3763.68 7.1655723 + 2050 20107.967 41.025515 0 3764.723 -0.31095875 + 2100 20002.359 60.588285 0 3764.7288 -6.7919218 + 2150 16949.463 626.65155 0 3765.4411 3.5099746 + 2200 20010.951 58.808709 0 3764.5403 -10.862337 + 2250 18982.724 247.0099 0 3762.3292 -0.53785372 + 2300 18401.404 354.86011 0 3762.5276 1.0917872 + 2350 19390.477 172.95029 0 3763.7793 -3.3527625 + 2400 16082.495 786.07427 0 3764.3141 -16.195237 + 2450 18871.033 268.63511 0 3763.2709 11.187102 + 2500 19687.13 117.79738 0 3763.5622 4.3929264 + 2550 18873.431 268.30382 0 3763.3836 -5.6531376 + 2600 17014.989 612.51599 0 3763.44 6.3265978 + 2650 18779.234 286.24534 0 3763.8812 2.3814839 + 2700 19733.494 108.84054 0 3763.1912 -0.28455721 + 2750 19487.299 154.68388 0 3763.4429 -1.5938513 + 2800 18419.252 351.12627 0 3762.0988 20.847774 + 2850 18788.886 283.58089 0 3763.0043 3.0280372 + 2900 20110.801 39.005938 0 3763.2284 0.0030136934 + 2950 15582.268 877.76573 0 3763.3708 16.827059 + 3000 17927.524 442.93443 0 3762.8463 4.0702273 + 3050 19054.272 234.78929 0 3763.3582 7.6784952 + 3100 19318.656 185.86832 0 3763.3972 3.4909968 + 3150 19336.244 182.13325 0 3762.9192 -19.24283 + 3200 18983.457 247.36835 0 3762.8233 -5.7526831 + 3250 19674.232 119.66794 0 3763.0442 1.9423166 + 3300 16157.209 769.95841 0 3762.0342 2.80189 + 3350 19030.029 239.07461 0 3763.1541 7.0444034 + 3400 15352.517 920.23705 0 3763.2957 26.469475 + 3450 19113.998 223.38478 0 3763.0139 5.4622379 + 3500 15355.047 921.10005 0 3764.6272 12.744088 + 3550 18453.302 345.84221 0 3763.1203 4.3303151 + 3600 15805.132 835.73363 0 3762.6098 -19.192108 + 3650 19366.655 176.75046 0 3763.168 3.6029674 + 3700 17926.815 443.58998 0 3763.3705 6.3106911 + 3750 18145.089 402.96409 0 3763.1657 -1.4495144 + 3800 17128.054 590.66146 0 3762.5233 1.3740587 + 3850 19650.661 123.98432 0 3762.9956 -3.6403709 + 3900 13651.635 1236.4269 0 3764.5075 1.8197344 + 3950 19607.542 131.80571 0 3762.8321 -5.2300693 + 4000 15976.222 803.9711 0 3762.5308 5.8844711 + 4050 17251.262 568.38221 0 3763.0604 -27.565001 + 4100 18718.869 296.1222 0 3762.5795 0.24957933 + 4150 18981.941 247.56533 0 3762.7396 8.9334676 + 4200 18058.249 418.65815 0 3762.7784 -9.7406053 + 4250 17840.27 458.9852 0 3762.7389 -1.2566229 + 4300 16801.487 651.25038 0 3762.6368 20.311604 + 4350 19284.648 191.5548 0 3762.786 3.8849247 + 4400 18089.637 412.4593 0 3762.392 -0.16156227 + 4450 18109.553 409.19646 0 3762.8174 -6.6744782 + 4500 18559.157 325.84529 0 3762.7262 -3.7834397 + 4550 19417.817 167.1903 0 3763.0824 -1.9438809 + 4600 19940.102 70.544215 0 3763.1558 -6.5714777 + 4650 17531.219 516.03395 0 3762.5561 16.825376 + 4700 18330.28 368.15762 0 3762.6539 -5.8154827 + 4750 18059.26 418.88115 0 3763.1886 6.9154907 + 4800 18230.172 387.09769 0 3763.0554 -5.8764301 + 4850 15352.316 920.35111 0 3763.3726 -14.150721 + 4900 17901.178 447.18401 0 3762.217 12.995669 + 4950 17096.795 596.75363 0 3762.8268 6.9584988 + 5000 18233.348 386.97511 0 3763.521 -8.6953829 + 5050 19238.643 200.76564 0 3763.4773 -0.95923788 + 5100 18851.592 272.21836 0 3763.2539 6.6015785 + 5150 17618.203 500.9924 0 3763.6226 6.4089848 + 5200 19510.809 150.29265 0 3763.4053 -1.138488 + 5250 17991.038 431.73878 0 3763.4124 0.9206177 + 5300 16496.992 709.42568 0 3764.4241 8.328767 + 5350 16683.15 674.66196 0 3764.1342 -12.119189 + 5400 19197.624 208.27759 0 3763.3932 1.8895925 + 5450 16776.936 656.25236 0 3763.0923 8.3324322 + 5500 18314.437 372.39317 0 3763.9556 0.87158511 + 5550 18678.675 304.31808 0 3763.3319 8.1494425 + 5600 18772.959 286.93218 0 3763.406 -1.3023432 + 5650 15494.947 894.36223 0 3763.7968 -10.336527 + 5700 18507.481 336.45923 0 3763.7704 -3.8746687 + 5750 17082.667 600.40729 0 3763.8641 42.148906 + 5800 19845.873 88.449333 0 3763.611 1.7380604 + 5850 17992.679 431.95872 0 3763.9363 -12.928704 + 5900 19680.707 119.00911 0 3763.5844 -0.79613571 + 5950 19914.393 75.816066 0 3763.6667 5.5342994 + 6000 19142.271 218.80112 0 3763.6661 7.4018805 + 6050 17025.724 611.14107 0 3764.053 -6.1043602 + 6100 18966.612 250.76138 0 3763.0969 1.1322144 + 6150 17451.81 531.32734 0 3763.144 -6.5894955 + 6200 16334.478 739.3296 0 3764.233 -27.518822 + 6250 18790.228 283.56338 0 3763.2353 -7.8911412 + 6300 18163.654 399.45237 0 3763.092 -0.20584174 + 6350 18674.03 305.36153 0 3763.5151 -10.44952 + 6400 19677.482 119.8165 0 3763.7947 4.767842 + 6450 19606.353 133.20697 0 3764.0132 3.1402747 + 6500 18685.174 303.25291 0 3763.4703 1.219211 + 6550 18842.997 274.29542 0 3763.7394 -3.0675196 + 6600 18984.844 247.94633 0 3763.6582 3.2871433 + 6650 19270.874 194.75275 0 3763.4332 2.0520948 + 6700 16730.98 665.42234 0 3763.752 24.63305 + 6750 18240.959 385.54575 0 3763.5012 9.3542656 + 6800 19212.072 205.42671 0 3763.2178 -4.7707967 + 6850 19428.264 165.41827 0 3763.2449 -5.9896144 + 6900 16510.385 705.90782 0 3763.3866 -4.5120114 + 6950 18469.724 342.72852 0 3763.0477 1.5930349 + 7000 19023.531 240.06714 0 3762.9432 0.97630625 + 7050 19981.38 63.051871 0 3763.3075 1.1975773 + 7100 18884.497 266.0407 0 3763.1698 5.014732 + 7150 20007.363 58.305336 0 3763.3725 -3.8475432 + 7200 19060.008 233.74726 0 3763.3784 -7.355987 + 7250 19587.118 136.14609 0 3763.3902 -0.071525055 + 7300 18255.08 382.9175 0 3763.4878 8.3070642 + 7350 19840.127 89.391828 0 3763.4894 3.0925365 + 7400 19081.218 229.96717 0 3763.5261 -0.088491483 + 7450 19495.919 153.12566 0 3763.481 7.3486168 + 7500 18103.878 410.89471 0 3763.4647 8.253657 + 7550 18818.034 278.46924 0 3763.2904 -6.6529064 + 7600 16900.909 634.03412 0 3763.8321 24.447016 + 7650 19309.193 187.4356 0 3763.2121 5.0831969 + 7700 17040.81 608.00812 0 3763.7136 -4.5789647 + 7750 19420.333 167.12363 0 3763.4815 4.3678178 + 7800 19164.248 214.10676 0 3763.0416 0.12405627 + 7850 19137.03 219.31269 0 3763.2071 -6.7131335 + 7900 19606.78 132.67382 0 3763.5591 -4.5096484 + 7950 18593.444 319.64585 0 3762.8763 -4.9001288 + 8000 19288.423 191.51728 0 3763.4475 3.8370068 + 8050 19132.57 220.46289 0 3763.5314 -1.3284232 + 8100 17510.857 520.52922 0 3763.2806 -4.6183989 + 8150 18356.887 364.17504 0 3763.5986 4.3938444 + 8200 19553.346 142.51623 0 3763.5063 0.93248057 + 8250 17919.922 444.70362 0 3763.2076 7.3984984 + 8300 17268.822 564.38824 0 3762.3182 24.155843 + 8350 19389.272 172.63516 0 3763.241 5.9225389 + 8400 17896.652 449.19012 0 3763.3849 0.63394353 + 8450 18315.977 371.4271 0 3763.2746 -33.234548 + 8500 16047.998 796.54623 0 3768.3978 51.901492 + 8550 19188.248 210.03454 0 3763.4138 -1.5401941 + 8600 17951.392 433.85317 0 3758.185 26.657038 + 8650 18678.909 304.65925 0 3763.7164 -0.5735548 + 8700 18473.965 342.61835 0 3763.7231 -0.39588258 + 8750 17278.537 562.78121 0 3762.5102 16.884408 + 8800 19997.623 60.585822 0 3763.8494 -2.7220886 + 8850 17720.683 482.98842 0 3764.5963 13.298184 + 8900 19450.503 162.05753 0 3764.0025 -5.0266355 + 8950 20065.748 48.178324 0 3764.0575 -3.298456 + 9000 18411.075 354.70332 0 3764.1617 2.5439463 + 9050 19835.128 90.878715 0 3764.0505 -2.4322016 + 9100 19486.363 155.54042 0 3764.1261 -5.332552 + 9150 19203.984 207.95102 0 3764.2443 3.1640673 + 9200 18048.222 421.26909 0 3763.5324 23.881772 + 9250 19682.985 119.25528 0 3764.2524 1.533906 + 9300 19857.159 86.947891 0 3764.1996 -4.5024234 + 9350 20060.359 49.452616 0 3764.3338 -1.493574 + 9400 19561.395 141.85818 0 3764.3387 -3.1573118 + 9450 19134.008 221.07861 0 3764.4133 -0.60832086 + 9500 18369.624 362.74228 0 3764.5244 -0.37049085 + 9550 18146.354 404.01981 0 3764.4558 10.150467 + 9600 15002.89 991.64237 0 3769.9553 51.550272 + 9650 18607.005 318.66284 0 3764.4045 3.3985276 + 9700 18489.496 340.51647 0 3764.4972 2.941698 + 9750 19635.157 128.29122 0 3764.4315 -14.101437 + 9800 18284.554 378.61 0 3764.6385 -7.2125841 + 9850 17756.297 476.00442 0 3764.2076 -4.4238573 + 9900 18996.512 246.68301 0 3764.5557 -5.0986512 + 9950 19432.438 165.78467 0 3764.3843 -3.7163888 + 10000 19336.629 183.60921 0 3764.4664 -0.93973872 +Loop time of 3.69311 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.113802 (3.08147) +Neigh time (%) = 0.0713954 (1.93321) +Comm time (%) = 0.0130091 (0.352253) +Outpt time (%) = 0.0163274 (0.442104) +Other time (%) = 3.47857 (94.191) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 69 ave 69 max 69 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 636 ave 636 max 636 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 636 +Ave neighs/atom = 7.85185 +Neighbor list builds = 991 +Dangerous builds = 933 diff --git a/examples/rigid/log.rigid.poems2.9Jan12.linux.4 b/examples/rigid/log.rigid.poems2.9Jan12.linux.4 new file mode 100644 index 0000000000..0b405b67ff --- /dev/null +++ b/examples/rigid/log.rigid.poems2.9Jan12.linux.4 @@ -0,0 +1,310 @@ +LAMMPS (10 Jan 2012) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (fix_poems.cpp:331) +WARNING: More than one fix poems (fix_poems.cpp:331) +WARNING: One or more atoms are time integrated more than once (modify.cpp:240) +Memory usage per processor = 2.24533 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47586 0 3765.6103 -17.92346 + 1500 19223.687 204.15182 0 3764.0939 -1.613452 + 1550 18147.996 404.12678 0 3764.8668 8.4194792 + 1600 18615.043 317.42471 0 3764.6548 -2.3288881 + 1650 20120.654 38.887882 0 3764.935 -8.7620352 + 1700 19450.908 162.98242 0 3765.0025 2.3254787 + 1750 19374.63 177.37994 0 3765.2744 8.9328764 + 1800 19424.404 167.93955 0 3765.0514 0.081221207 + 1850 17936.104 442.8692 0 3764.3699 6.6014634 + 1900 19982.594 64.406495 0 3764.8868 -2.9529141 + 1950 16215.626 761.95548 0 3764.8491 13.995806 + 2000 18584.494 322.10724 0 3763.6801 7.1652003 + 2050 20107.964 41.026031 0 3764.723 -0.31084595 + 2100 20002.303 60.598606 0 3764.7288 -6.7920431 + 2150 16950.12 626.52975 0 3765.4408 3.5077027 + 2200 20010.956 58.807784 0 3764.5404 -10.861982 + 2250 18982.743 247.00649 0 3762.3293 -0.53838506 + 2300 18401.159 354.90522 0 3762.5273 1.0923853 + 2350 19390.592 172.92882 0 3763.7792 -3.3521232 + 2400 16078.693 786.77936 0 3764.3151 -16.207246 + 2450 18869.645 268.89132 0 3763.27 11.210758 + 2500 19689.703 117.31993 0 3763.5612 4.3700595 + 2550 18867.605 269.38371 0 3763.3847 -5.673697 + 2600 17024.852 610.68855 0 3763.4389 6.2927269 + 2650 18723.802 296.52976 0 3763.9005 2.4475504 + 2700 19752.355 105.40597 0 3763.2494 -0.38635488 + 2750 19524.414 147.78984 0 3763.4221 -1.5733395 + 2800 17840.968 459.3254 0 3763.2085 29.661669 + 2850 18887.52 265.43414 0 3763.1231 3.7534553 + 2900 20160.325 29.79531 0 3763.1888 2.8076367 + 2950 17931.673 442.25832 0 3762.9386 4.1038365 + 3000 19003.992 243.57426 0 3762.832 3.5213285 + 3050 18907.933 261.70341 0 3763.1725 6.1845639 + 3100 19086.668 229.05632 0 3763.6245 -1.7059047 + 3150 19524.328 148.10446 0 3763.7208 -13.257029 + 3200 19888.015 80.720451 0 3763.6863 -5.9850932 + 3250 18329.653 367.80596 0 3762.1862 2.5356842 + 3300 17774.857 472.07926 0 3763.7194 26.05786 + 3350 18586.91 322.11111 0 3764.1316 5.7227572 + 3400 18142.722 404.27409 0 3764.0373 22.972948 + 3450 19641.028 126.721 0 3763.9484 4.4124099 + 3500 19716.345 112.83226 0 3764.0073 3.0970704 + 3550 19750.966 106.4596 0 3764.0458 -1.2020093 + 3600 19385.115 174.22116 0 3764.0572 -0.30312978 + 3650 19806.188 96.296016 0 3764.1086 1.3884533 + 3700 19632.503 128.4744 0 3764.1231 5.4783086 + 3750 19984.029 63.34637 0 3764.0924 -7.6169503 + 3800 19391.726 173.11834 0 3764.1788 -5.5199774 + 3850 19701.864 115.6328 0 3764.1262 -4.613059 + 3900 19071.277 232.53842 0 3764.2563 0.60414949 + 3950 19543.806 144.70463 0 3763.9279 3.9673805 + 4000 17072.153 601.63639 0 3763.1462 14.038181 + 4050 19472.634 157.9704 0 3764.0138 0.075484598 + 4100 19458.162 160.55562 0 3763.919 1.7856979 + 4150 19028.89 239.83121 0 3763.6997 11.420854 + 4200 20109.582 39.912078 0 3763.9088 -2.4825779 + 4250 19501.856 151.85318 0 3763.308 4.4374703 + 4300 19953.632 68.83941 0 3763.9565 -1.9144758 + 4350 19109.358 225.03756 0 3763.8075 0.43487388 + 4400 19762.511 104.29295 0 3764.0171 2.7984598 + 4450 19722.718 111.70804 0 3764.0632 2.2845927 + 4500 19915.846 75.911584 0 3764.0312 4.1625614 + 4550 19884.847 81.607953 0 3763.987 2.0252211 + 4600 18612.632 317.21746 0 3764.0011 5.1726513 + 4650 19078.336 230.90268 0 3763.9279 5.205472 + 4700 19715.75 112.95427 0 3764.019 4.3237781 + 4750 19742.684 107.93515 0 3763.9878 2.1485577 + 4800 19197.053 208.91261 0 3763.9225 -2.943785 + 4850 19760.387 104.71117 0 3764.0421 -4.0934577 + 4900 17998.47 431.02848 0 3764.0784 13.811824 + 4950 19604.398 133.53703 0 3763.9811 -5.5636088 + 5000 19232.029 202.51843 0 3764.0053 -1.8269075 + 5050 19715.235 112.97181 0 3763.9412 1.7390053 + 5100 19398.744 171.53062 0 3763.8906 3.3491974 + 5150 19314.84 187.15985 0 3763.982 2.8628327 + 5200 19694.326 116.88381 0 3763.9813 0.87055141 + 5250 19863.902 85.505146 0 3764.0056 -0.59127781 + 5300 18854.279 272.69199 0 3764.2251 0.97585642 + 5350 20102.125 41.375281 0 3763.9911 3.4442258 + 5400 18613.294 317.12781 0 3764.0342 9.5393349 + 5450 19559.083 141.5345 0 3763.5869 3.6962703 + 5500 17569.068 510.18672 0 3763.7179 13.24936 + 5550 19270.914 194.90196 0 3763.5898 3.8986118 + 5600 19498.122 153.15583 0 3763.9191 -3.4776966 + 5650 19777.463 101.36242 0 3763.8555 -11.848632 + 5700 19084.468 229.69625 0 3763.8569 1.2585904 + 5750 18724.734 296.2904 0 3763.8337 2.6582121 + 5800 19386.427 173.81408 0 3763.8932 4.2211994 + 5850 19803.648 96.837994 0 3764.1802 1.3140639 + 5900 19673.781 120.82275 0 3764.1155 -2.5154465 + 5950 19736.953 109.09143 0 3764.0827 -2.2181212 + 6000 19790.274 99.158109 0 3764.0237 -3.68098 + 6050 19545.34 144.53706 0 3764.0444 0.39182955 + 6100 17986.935 433.2002 0 3764.114 10.030916 + 6150 19723.117 111.58597 0 3764.015 2.7481914 + 6200 19196.262 209.2757 0 3764.139 -4.1838898 + 6250 19595.664 135.40327 0 3764.2299 -4.9572417 + 6300 20066.143 48.26479 0 3764.2173 -2.0440702 + 6350 19658.915 123.66551 0 3764.2054 6.3983302 + 6400 16099.375 783.30808 0 3764.6738 10.626182 + 6450 18777.763 287.09552 0 3764.4591 -4.455207 + 6500 16707.737 670.37041 0 3764.3958 13.941367 + 6550 19762.607 104.62762 0 3764.3696 0.16306805 + 6600 19257.046 198.21098 0 3764.3305 -5.4407238 + 6650 19832.195 91.712241 0 3764.3409 -1.9458256 + 6700 19850.998 88.250674 0 3764.3614 5.8183659 + 6750 19413.067 169.26039 0 3764.2728 6.1295075 + 6800 19765.494 103.96165 0 3764.2383 -3.7688435 + 6850 16858.457 642.54223 0 3764.4787 4.5079169 + 6900 19982.921 63.847652 0 3764.3885 -9.1345046 + 6950 19913.352 76.606013 0 3764.2639 -2.5724183 + 7000 19224.043 204.40946 0 3764.4174 8.8267535 + 7050 19611.945 132.75353 0 3764.5952 -1.2121033 + 7100 18439.385 350.13652 0 3764.8375 -10.124288 + 7150 19682.442 120.04202 0 3764.9386 -3.6256683 + 7200 19422.224 168.10408 0 3764.8122 0.82487728 + 7250 18329.588 370.25204 0 3764.6202 11.648525 + 7300 19708.59 114.99145 0 3764.7304 0.046523759 + 7350 19816.323 95.213196 0 3764.9026 -0.47763944 + 7400 17665.439 493.59617 0 3764.9737 -0.91038002 + 7450 19566.729 141.55672 0 3765.0251 -5.4595222 + 7500 19814.753 95.678399 0 3765.077 2.7766353 + 7550 18372.821 362.40112 0 3764.7753 14.250033 + 7600 19501.443 153.75428 0 3765.1326 7.1710143 + 7650 19668.707 122.7639 0 3765.117 -7.9237216 + 7700 19679.165 120.74844 0 3765.0382 -2.2087708 + 7750 19318.592 187.36213 0 3764.8791 5.2470406 + 7800 18421.715 352.99021 0 3764.419 9.1913905 + 7850 18895.708 265.3653 0 3764.5705 5.549395 + 7900 19577.99 139.06024 0 3764.614 -9.4076317 + 7950 19740.609 109.09893 0 3764.7672 -9.8961255 + 8000 18940.832 256.98999 0 3764.5514 3.9687427 + 8050 18969.072 252.07733 0 3764.8685 -4.0865115 + 8100 18105.878 411.85769 0 3764.798 6.9985575 + 8150 17720.026 483.41227 0 3764.8985 -9.9691828 + 8200 19228.141 204.22365 0 3764.9906 4.5129102 + 8250 18208.089 392.95005 0 3764.8183 -1.1095191 + 8300 17975.092 435.94429 0 3764.665 17.753982 + 8350 18763.356 290.24792 0 3764.9434 2.4934075 + 8400 20081.591 46.079041 0 3764.8922 -1.2146918 + 8450 19112.458 225.50295 0 3764.847 -4.35039 + 8500 19307.507 189.3956 0 3764.86 5.0874862 + 8550 19181.088 212.75782 0 3764.8111 0.25341129 + 8600 18801.701 282.9206 0 3764.7171 -11.907333 + 8650 18881.312 268.25685 0 3764.7961 7.0176888 + 8700 15686.277 860.48983 0 3765.356 21.424289 + 8750 18618.866 316.47733 0 3764.4154 -4.6552691 + 8800 18339.56 368.23406 0 3764.4489 2.6401219 + 8850 19445.679 163.71793 0 3764.7697 -2.4895575 + 8900 19121.794 223.5113 0 3764.5842 -5.0630299 + 8950 14402.118 1099.2335 0 3766.2923 -7.4933486 + 9000 19175.071 213.69795 0 3764.637 -5.6657242 + 9050 19412.386 169.60603 0 3764.4924 -12.723782 + 9100 18455.972 346.68851 0 3764.4611 9.1721288 + 9150 19954.848 69.041959 0 3764.3841 -0.91356236 + 9200 19613.768 132.03036 0 3764.2097 4.9013519 + 9250 15254.687 939.82439 0 3764.7665 11.510878 + 9300 19048.696 236.62627 0 3764.1625 0.67464829 + 9350 18952.271 254.3769 0 3764.0568 8.2625973 + 9400 17082.985 600.49483 0 3764.0105 -9.9046787 + 9450 16757.345 660.90075 0 3764.1128 21.116304 + 9500 19841.884 89.284407 0 3763.7073 -0.64193305 + 9550 19304.212 189.00596 0 3763.86 -12.873723 + 9600 16227.696 759.23524 0 3764.3641 11.721944 + 9650 17820.924 463.01451 0 3763.1857 3.9496789 + 9700 19354.393 179.78068 0 3763.9275 -2.6872013 + 9750 13935.985 1183.7739 0 3764.5119 10.647433 + 9800 19587.907 136.31855 0 3763.7087 5.5549859 + 9850 19080.946 230.80379 0 3764.3124 -4.0577518 + 9900 19455.883 161.42232 0 3764.3637 -1.6117009 + 9950 18749.317 292.29982 0 3764.3955 3.9849608 + 10000 18721.798 297.49023 0 3764.4899 1.6710415 +Loop time of 3.89194 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0295593 (0.7595) +Neigh time (%) = 0.0209811 (0.539092) +Comm time (%) = 0.258437 (6.6403) +Outpt time (%) = 0.0221968 (0.570326) +Other time (%) = 3.56077 (91.4908) + +Nlocal: 20.25 ave 36 max 0 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 16 ave 33 max 2 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 162.75 ave 371 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 651 +Ave neighs/atom = 8.03704 +Neighbor list builds = 993 +Dangerous builds = 949 diff --git a/examples/shear/log.shear.9Jan12.linux.1 b/examples/shear/log.shear.9Jan12.linux.1 new file mode 100644 index 0000000000..853b913045 --- /dev/null +++ b/examples/shear/log.shear.9Jan12.linux.1 @@ -0,0 +1,161 @@ +LAMMPS (10 Jan 2012) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 1 by 1 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +timestep 0.001 +run 100 +Memory usage per processor = 2.37454 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 + 25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346 + 50 300 -8237.7876 0 -8184.1576 13746.642 19678.792 + 75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233 + 100 300 -8245.8191 0 -8192.189 9038.4055 19770.872 +Loop time of 0.243427 on 1 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.228408 (93.8302) +Neigh time (%) = 0.00815201 (3.34885) +Comm time (%) = 0.0018518 (0.76072) +Outpt time (%) = 6.10352e-05 (0.0250733) +Other time (%) = 0.0049541 (2.03515) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2122 ave 2122 max 2122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45975 ave 45975 max 45975 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45975 +Ave neighs/atom = 24.0455 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 100 dump.shear +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.37645 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399 + 100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773 + 200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446 + 300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103 + 400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594 + 500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098 + 600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478 + 700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698 + 800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204 + 900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767 + 1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551 + 1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344 + 1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128 + 1300 300 -8141.732 0 -8105.9916 22799.705 21115.921 + 1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59 + 1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499 + 1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946 + 1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74 + 1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081 + 1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414 + 2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871 + 2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327 + 2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448 + 2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684 + 2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246 + 2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925 + 2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478 + 2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156 + 2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392 + 2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955 + 3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527 +Loop time of 7.54227 on 1 procs for 3000 steps with 1912 atoms + +Pair time (%) = 6.83641 (90.6412) +Neigh time (%) = 0.450643 (5.9749) +Comm time (%) = 0.0600526 (0.796214) +Outpt time (%) = 0.0466561 (0.618595) +Other time (%) = 0.148517 (1.96913) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2104 ave 2104 max 2104 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 44986 ave 44986 max 44986 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 44986 +Ave neighs/atom = 23.5282 +Neighbor list builds = 221 +Dangerous builds = 0 diff --git a/examples/shear/log.shear.9Jan12.linux.4 b/examples/shear/log.shear.9Jan12.linux.4 new file mode 100644 index 0000000000..5dde52d690 --- /dev/null +++ b/examples/shear/log.shear.9Jan12.linux.4 @@ -0,0 +1,161 @@ +LAMMPS (10 Jan 2012) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 2 by 2 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +timestep 0.001 +run 100 +Memory usage per processor = 2.27477 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 + 25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346 + 50 300 -8239.0761 0 -8185.446 13404.703 19669.87 + 75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549 + 100 300 -8250.5856 0 -8196.9555 6735.754 19818.526 +Loop time of 0.0705068 on 4 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.0616967 (87.5046) +Neigh time (%) = 0.00212312 (3.01122) +Comm time (%) = 0.00468183 (6.64025) +Outpt time (%) = 0.000109732 (0.155633) +Other time (%) = 0.00189543 (2.68829) + +Nlocal: 478 ave 490 max 468 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1033.75 ave 1043 max 1021 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 11508.8 ave 12218 max 10874 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 46035 +Ave neighs/atom = 24.0769 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 100 dump.shear +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.27477 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781 + 100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172 + 200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638 + 300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145 + 400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442 + 500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779 + 600 300 -8228.866 0 -8193.1256 3277.69 20298.36 + 700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849 + 800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518 + 900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333 + 1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329 + 1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68 + 1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349 + 1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258 + 1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369 + 1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153 + 1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167 + 1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182 + 1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63 + 1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865 + 2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765 + 2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885 + 2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227 + 2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905 + 2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025 + 2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367 + 2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93 + 2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502 + 2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834 + 2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955 + 3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739 +Loop time of 2.15711 on 4 procs for 3000 steps with 1912 atoms + +Pair time (%) = 1.80975 (83.8969) +Neigh time (%) = 0.116127 (5.38344) +Comm time (%) = 0.13217 (6.12716) +Outpt time (%) = 0.0456018 (2.11403) +Other time (%) = 0.0534638 (2.47849) + +Nlocal: 478 ave 512 max 446 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 1006 ave 1055 max 967 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 11265.2 ave 12221 max 10346 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 45061 +Ave neighs/atom = 23.5675 +Neighbor list builds = 223 +Dangerous builds = 0 diff --git a/examples/shear/log.shear.void.9Jan12.linux.1 b/examples/shear/log.shear.void.9Jan12.linux.1 new file mode 100644 index 0000000000..edf201f90e --- /dev/null +++ b/examples/shear/log.shear.void.9Jan12.linux.1 @@ -0,0 +1,162 @@ +LAMMPS (10 Jan 2012) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 1 by 1 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +region void cylinder z 8 3.535534 2.5 INF INF +delete_atoms region void +Deleted 204 atoms, new total = 1708 + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +timestep 0.001 +run 100 +Memory usage per processor = 2.35723 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 + 25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346 + 50 300 -7292.2273 0 -7246.508 7558.4629 19680.84 + 75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503 + 100 300 -7297.4174 0 -7251.698 1627.881 19767.928 +Loop time of 0.208741 on 1 procs for 100 steps with 1708 atoms + +Pair time (%) = 0.195505 (93.659) +Neigh time (%) = 0.00704098 (3.37307) +Comm time (%) = 0.00166225 (0.796324) +Outpt time (%) = 5.8651e-05 (0.0280975) +Other time (%) = 0.0044744 (2.14352) + +Nlocal: 1708 ave 1708 max 1708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 39444 ave 39444 max 39444 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39444 +Ave neighs/atom = 23.0937 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 100 dump.shear +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.35723 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704 + 100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09 + 200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327 + 300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976 + 400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992 + 500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736 + 600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626 + 700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564 + 800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915 + 900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545 + 1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781 + 1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45 + 1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792 + 1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036 + 1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148 + 1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383 + 1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052 + 1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509 + 1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418 + 1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202 + 2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092 + 2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885 + 2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227 + 2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126 + 2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91 + 2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367 + 2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815 + 2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387 + 2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613 + 2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07 + 3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297 +Loop time of 6.44215 on 1 procs for 3000 steps with 1708 atoms + +Pair time (%) = 5.84485 (90.7281) +Neigh time (%) = 0.366316 (5.68623) +Comm time (%) = 0.0535274 (0.830892) +Outpt time (%) = 0.04369 (0.678189) +Other time (%) = 0.133776 (2.07657) + +Nlocal: 1708 ave 1708 max 1708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1879 ave 1879 max 1879 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 38632 ave 38632 max 38632 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 38632 +Ave neighs/atom = 22.6183 +Neighbor list builds = 209 +Dangerous builds = 0 diff --git a/examples/shear/log.shear.void.9Jan12.linux.4 b/examples/shear/log.shear.void.9Jan12.linux.4 new file mode 100644 index 0000000000..6d09e32128 --- /dev/null +++ b/examples/shear/log.shear.void.9Jan12.linux.4 @@ -0,0 +1,162 @@ +LAMMPS (10 Jan 2012) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 2 by 2 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +region void cylinder z 8 3.535534 2.5 INF INF +delete_atoms region void +Deleted 204 atoms, new total = 1708 + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +timestep 0.001 +run 100 +Memory usage per processor = 2.26254 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 + 25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582 + 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 + 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 + 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 +Loop time of 0.0606166 on 4 procs for 100 steps with 1708 atoms + +Pair time (%) = 0.0526265 (86.8186) +Neigh time (%) = 0.00232816 (3.84079) +Comm time (%) = 0.00390279 (6.43849) +Outpt time (%) = 0.000118196 (0.194989) +Other time (%) = 0.00164098 (2.70714) + +Nlocal: 427 ave 435 max 419 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 780.25 ave 792 max 769 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 9878.75 ave 10203 max 9534 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 39515 +Ave neighs/atom = 23.1352 +Neighbor list builds = 5 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 100 dump.shear +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.26254 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521 + 100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383 + 200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139 + 300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545 + 400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341 + 500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621 + 600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839 + 700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147 + 800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655 + 900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545 + 1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329 + 1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344 + 1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464 + 1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47 + 1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157 + 1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162 + 1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725 + 1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288 + 1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293 + 1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308 + 2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88 + 2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443 + 2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554 + 2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232 + 2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237 + 2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915 + 2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815 + 2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829 + 2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719 + 2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291 + 3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518 +Loop time of 1.84879 on 4 procs for 3000 steps with 1708 atoms + +Pair time (%) = 1.5564 (84.1845) +Neigh time (%) = 0.0949981 (5.13839) +Comm time (%) = 0.107428 (5.81072) +Outpt time (%) = 0.0408981 (2.21215) +Other time (%) = 0.0490716 (2.65425) + +Nlocal: 427 ave 441 max 411 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 777.25 ave 826 max 727 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9559.25 ave 10062 max 9128 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 38237 +Ave neighs/atom = 22.387 +Neighbor list builds = 210 +Dangerous builds = 0 diff --git a/examples/srd/log.srd.mixture.9Jan12.linux.1 b/examples/srd/log.srd.mixture.9Jan12.linux.1 new file mode 100644 index 0000000000..657a4b1eab --- /dev/null +++ b/examples/srd/log.srd.mixture.9Jan12.linux.1 @@ -0,0 +1,223 @@ +LAMMPS (10 Jan 2012) +# 2d SRD test: big + small particles + +units lj +atom_style sphere +atom_modify first big +dimension 2 + +# create big particles with sigma 1.0 + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 100 atoms +set type 1 mass 1.0 + 100 settings made for mass +set type 1 diameter 1.0 + 100 settings made for diameter + +group big type 1 +100 atoms in group big +velocity big create 1.44 87287 loop geom + +# equilibrate big particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 big nve +fix 2 all enforce2d + +run 1000 +Memory usage per processor = 2.74779 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.54272 0 0.88288 -0.041088 + 1000 1.8791467 -0.97185784 0 0.8884974 0.61487656 +Loop time of 0.0159652 on 1 procs for 1000 steps with 100 atoms + +Pair time (%) = 0.00843024 (52.8038) +Neigh time (%) = 0.0026598 (16.6599) +Comm time (%) = 0.0019424 (12.1664) +Outpt time (%) = 1.00136e-05 (0.0627212) +Other time (%) = 0.00292277 (18.3071) + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 459 ave 459 max 459 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 459 +Ave neighs/atom = 4.59 +Neighbor list builds = 129 +Dangerous builds = 0 + +unfix 1 +unfix 2 + +# add small particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 2 region plane +Created 21316 atoms +set type 2 mass 0.01 + 21316 settings made for mass +set type 2 diameter 0.0 + 21316 settings made for diameter + +group small type 2 +21316 atoms in group small + +velocity small create 1.0 593849 loop geom + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.5 + +delete_atoms overlap 0.5 small big +Deleted 6700 atoms, new total = 14716 + +# SRD run + +reset_timestep 0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +communicate multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +# use fix SRD to push small particles out from inside big ones + +timestep 0.001 + +fix 1 big nve +fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip +fix 3 all enforce2d + +# diagnostics + +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) +thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] + +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) +thermo 100 +dump 1 all atom 250 dump.srd.mixture + +run 5000 +SRD info: + SRD/big particles = 14616 100 + big particle diameter max/min = 0.88 0.88 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 4.86648 + SRD viscosity = 0.463448 + big/SRD mass density ratio = 2.12808 +WARNING: Fix srd grid size > 1/4 of big particle diameter (fix_srd.cpp:2718) + # of rescaled SRD velocities = 0 + ave/max small velocity = 13.2944 24.262 + ave/max big velocity = 1.69284 5.10989 +Memory usage per processor = 12.0447 Mbytes +Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10] + 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0 + 100 1.1596877 3969 0.00179671 -0.88368702 0.26440384 0.85824544 7578 83 83 0 0 12996 3311 0.90986343 0 + 200 1.2193121 3969 0.001834514 -0.93715195 0.26996708 0.70474789 7511 90 90 0 0 12996 3299 0.93333115 0 + 300 0.99964232 3969 -0.00024687038 -1.0259753 -0.036329445 0.17545201 7647 91 91 0 0 12996 3304 0.92248322 0 + 400 1.0499322 3969 0.00055095426 -0.95835442 0.081078429 0.36186511 7386 108 108 0 0 12996 3287 0.93178952 0 + 500 1.0774128 3969 0.00085873911 -0.94026661 0.12637205 0.44079381 7472 85 85 0 1 12996 3294 0.92990791 0 + 600 1.0713454 3969 0.00045284139 -0.99399184 0.066640139 0.10369128 7656 83 83 0 0 12996 3283 0.9442218 0 + 700 0.98148416 3969 0.00027332701 -0.93144651 0.040222802 0.40064794 7616 68 68 0 1 12996 3291 0.92556298 0 + 800 1.038835 3969 0.00026382768 -0.98962177 0.038824881 0.26546656 7518 100 100 0 1 12996 3313 0.92639077 0 + 900 1.0976069 3969 0.0005211042 -1.0099451 0.076685694 0.28307539 7658 91 91 0 0 12996 3300 0.95182154 0 + 1000 1.0541417 3969 0.00060061674 -0.95521356 0.088386759 0.61226289 7577 78 78 0 1 12996 3279 0.93137952 0 + 1100 1.0332458 3969 0.00050159758 -0.94909829 0.073815099 0.6685224 7581 79 79 0 0 12996 3295 0.94032764 0 + 1200 0.89438281 3969 -0.00096584613 -1.0275729 -0.14213392 0.37403554 7576 96 96 0 0 12996 3281 0.93102063 0 + 1300 1.0211539 3969 2.286332e-05 -1.0075778 0.0033645662 0.56342549 7660 94 94 0 0 12996 3302 0.92477424 0 + 1400 0.99883891 3969 0.00024046091 -0.9534643 0.035386228 0.5689857 7634 82 82 0 0 12996 3288 0.94186158 0 + 1500 0.93938218 3969 -0.00014395945 -0.95117343 -0.021185072 0.53463026 7632 87 87 0 0 12996 3293 0.95231047 0 + 1600 1.2197277 3969 0.0011523527 -1.0379502 0.16958023 0.3478121 7659 82 82 0 0 12996 3301 0.9451025 0 + 1700 0.96932134 3969 -0.00064508306 -1.0545586 -0.094930423 0.29578009 7332 92 92 0 0 12996 3284 0.94431043 0 + 1800 1.0534784 3969 -4.2619236e-05 -1.0492155 -0.0062718467 0.42534773 7647 94 94 0 0 12996 3309 0.93884698 0 + 1900 1.1715618 3969 0.00031188504 -1.1139492 0.045897003 0.23182966 7624 78 78 0 0 12996 3271 0.93820406 0 + 2000 0.9840555 3969 -0.00078568321 -1.0898361 -0.11562114 0.24175316 7571 77 77 0 0 12996 3313 0.92926386 0 + 2100 0.91303589 3969 -0.001459571 -1.118696 -0.21479047 0.27799152 7668 84 84 0 0 12996 3313 0.93483511 0 + 2200 0.97316562 3969 -0.00087469617 -1.0921543 -0.12872029 0.40701899 7422 96 96 0 0 12996 3297 0.93837781 0 + 2300 1.1071289 3969 0.00055485995 -1.0144044 0.08165319 0.70028696 7242 86 86 0 0 12996 3293 0.93155673 0 + 2400 0.95313231 3969 -0.00066790967 -1.0418906 -0.098289587 0.56977108 7370 88 88 0 0 12996 3302 0.93579748 0 + 2500 1.0789299 3969 -0.00067288654 -1.1671626 -0.099021984 0.1320041 7485 84 84 0 0 12996 3275 0.94791836 0 + 2600 1.0013882 3969 -0.00086378434 -1.1184888 -0.1271145 0.31303314 7412 82 82 0 0 12996 3277 0.9269671 0 + 2700 0.99821888 3969 -0.00016681979 -1.0127859 -0.024549201 0.71198483 7543 93 93 0 0 12996 3308 0.93084261 0 + 2800 1.032743 3969 -0.00066018247 -1.119568 -0.097152452 0.34329585 7442 106 106 0 0 12996 3295 0.92448695 0 + 2900 1.158581 3969 0.00061952386 -1.055826 0.091169131 0.55199976 7462 85 85 0 0 12996 3291 0.92795242 0 + 3000 1.0890666 3969 -5.0289217e-05 -1.0855765 -0.0074005612 0.35916031 7412 77 77 0 0 12996 3274 0.94994596 0 + 3100 0.98273391 3969 -0.00062906795 -1.0654802 -0.09257364 0.32240559 7489 71 71 0 0 12996 3284 0.95127784 0 + 3200 1.0182699 3969 -0.00092197839 -1.1437655 -0.13567834 0.060449966 7464 94 94 0 1 12996 3278 0.93022375 0 + 3300 0.92962276 3969 -0.0012252227 -1.1006303 -0.18030378 0.2692969 7449 98 98 0 0 12996 3293 0.92546839 0 + 3400 1.0270974 3969 -0.00078991522 -1.1330703 -0.11624392 0.28393475 7555 74 74 0 0 12996 3304 0.92199839 0 + 3500 0.91276883 3969 -0.0012028955 -1.0806592 -0.1770181 0.48380351 7422 100 100 0 0 12996 3281 0.94501126 0 + 3600 1.1604674 3969 0.00041287296 -1.0881043 0.060758384 0.4937285 7451 78 78 0 0 12996 3321 0.92302575 0 + 3700 0.92829756 3969 -0.0012843951 -1.1080262 -0.18901158 0.28403593 7502 80 80 0 0 12996 3297 0.92606333 0 + 3800 0.99862294 3969 -0.00028587151 -1.0307056 -0.042068851 0.57880501 7353 84 84 0 0 12996 3285 0.93847635 0 + 3900 1.0748889 3969 -0.00039644261 -1.1224805 -0.058340495 0.3117021 7199 95 95 0 0 12996 3290 0.92380848 0 + 4000 1.1443251 3969 0.00073233367 -1.0251116 0.10777022 0.72975938 7478 90 90 0 0 12996 3300 0.92374817 0 + 4100 1.0573661 3969 -8.8349019e-05 -1.0597939 -0.013001442 0.62403315 7528 77 77 0 0 12996 3292 0.92800097 0 + 4200 0.93387975 3969 -0.0012090318 -1.1024621 -0.17792112 0.50858912 7397 80 80 0 0 12996 3303 0.9315765 0 + 4300 0.99747825 3969 -0.00050121316 -1.061262 -0.073758528 0.63526459 7355 90 90 0 0 12996 3293 0.93486767 0 + 4400 0.91351004 3969 -0.0013423585 -1.1019164 -0.19754147 0.44962963 7448 94 94 0 0 12996 3283 0.9351589 0 + 4500 1.112129 3969 -9.3639925e-05 -1.1147878 -0.013780051 0.5084257 7570 77 77 0 0 12996 3287 0.93096727 0 + 4600 1.0070341 3969 -0.00044065884 -1.0618111 -0.064847355 0.50331376 7503 74 74 0 0 12996 3256 0.93088036 0 + 4700 1.1678442 3969 0.00045268406 -1.0895488 0.066616986 0.46676039 7514 81 81 0 1 12996 3282 0.91797333 0 + 4800 1.1647145 3969 0.00063121154 -1.0601783 0.092889091 0.52493522 7437 89 89 0 0 12996 3304 0.93239615 0 + 4900 1.1545752 3969 -0.00015064108 -1.1651978 -0.022168341 0.098732178 7561 85 85 0 1 12996 3298 0.91920589 0 + 5000 1.2758575 3969 0.0016719011 -1.017062 0.24603697 0.63374434 7283 77 77 0 0 12996 3281 0.92343378 0 +Loop time of 3.1676 on 1 procs for 5000 steps with 14716 atoms + +Pair time (%) = 0.0429308 (1.35531) +Neigh time (%) = 0.201053 (6.34717) +Comm time (%) = 0.0404043 (1.27555) +Outpt time (%) = 0.223962 (7.07041) +Other time (%) = 2.65925 (83.9516) + +Nlocal: 14716 ave 14716 max 14716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 490 ave 490 max 490 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 490 +Ave neighs/atom = 0.0332971 +Neighbor list builds = 250 +Dangerous builds = 0 + diff --git a/examples/srd/log.srd.mixture.9Jan12.linux.4 b/examples/srd/log.srd.mixture.9Jan12.linux.4 new file mode 100644 index 0000000000..b58f65c190 --- /dev/null +++ b/examples/srd/log.srd.mixture.9Jan12.linux.4 @@ -0,0 +1,223 @@ +LAMMPS (10 Jan 2012) +# 2d SRD test: big + small particles + +units lj +atom_style sphere +atom_modify first big +dimension 2 + +# create big particles with sigma 1.0 + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region box +Created 100 atoms +set type 1 mass 1.0 + 100 settings made for mass +set type 1 diameter 1.0 + 100 settings made for diameter + +group big type 1 +100 atoms in group big +velocity big create 1.44 87287 loop geom + +# equilibrate big particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 big nve +fix 2 all enforce2d + +run 1000 +Memory usage per processor = 2.74723 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.54272 0 0.88288 -0.041088 + 1000 1.8791467 -0.97185784 0 0.8884974 0.61487657 +Loop time of 0.0149925 on 4 procs for 1000 steps with 100 atoms + +Pair time (%) = 0.00214541 (14.3099) +Neigh time (%) = 0.000690401 (4.60498) +Comm time (%) = 0.00878567 (58.6005) +Outpt time (%) = 1.81794e-05 (0.121257) +Other time (%) = 0.00335282 (22.3634) + +Nlocal: 25 ave 26 max 23 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 47 ave 48 max 46 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 114.75 ave 124 max 100 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 459 +Ave neighs/atom = 4.59 +Neighbor list builds = 129 +Dangerous builds = 0 + +unfix 1 +unfix 2 + +# add small particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 2 region plane +Created 21316 atoms +set type 2 mass 0.01 + 21316 settings made for mass +set type 2 diameter 0.0 + 21316 settings made for diameter + +group small type 2 +21316 atoms in group small + +velocity small create 1.0 593849 loop geom + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.5 + +delete_atoms overlap 0.5 small big +Deleted 6700 atoms, new total = 14716 + +# SRD run + +reset_timestep 0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +communicate multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +# use fix SRD to push small particles out from inside big ones + +timestep 0.001 + +fix 1 big nve +fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip +fix 3 all enforce2d + +# diagnostics + +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) +thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] + +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) +thermo 100 +dump 1 all atom 250 dump.srd.mixture + +run 5000 +SRD info: + SRD/big particles = 14616 100 + big particle diameter max/min = 0.88 0.88 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 4.86648 + SRD viscosity = 0.463448 + big/SRD mass density ratio = 2.12808 +WARNING: Fix srd grid size > 1/4 of big particle diameter (fix_srd.cpp:2718) + # of rescaled SRD velocities = 0 + ave/max small velocity = 13.2944 24.262 + ave/max big velocity = 1.69284 5.10989 +Memory usage per processor = 6.32655 Mbytes +Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10] + 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0 + 100 1.4044369 3969 0.0030633087 -0.93959598 0.45079651 0.78900114 7464 99 99 0 0 22500 3312 0.93283021 0 + 200 1.1569395 3969 0.0010544039 -0.99020406 0.15516608 0.50132859 7393 82 82 0 0 22500 3291 0.92342254 0 + 300 1.0082066 3969 1.5754289e-06 -0.99789266 0.00023184012 0.36859357 7443 90 90 0 0 22500 3298 0.93222633 0 + 400 1.1459472 3969 0.0010570023 -0.97893929 0.15554845 0.47616067 7327 81 81 0 0 22500 3297 0.91766446 0 + 500 1.0836955 3969 0.00072569678 -0.966065 0.10679354 0.49205907 7447 89 89 0 0 22500 3258 0.93553253 0 + 600 0.95868561 3969 -0.00031108604 -0.99487817 -0.045779421 0.3676888 7488 90 90 0 0 22500 3280 0.91061957 0 + 700 0.98121671 3969 -0.00022225428 -1.0041115 -0.03270694 0.3605398 7393 80 80 0 0 22500 3299 0.90992183 0 + 800 1.0870893 3969 0.00028589178 -1.0341466 0.042071834 0.3576364 7506 96 96 0 0 22500 3290 0.92887007 0 + 900 1.087553 3969 8.795578e-05 -1.0637339 0.012943573 0.28026879 7405 82 82 0 0 22500 3301 0.91599453 0 + 1000 1.0160539 3969 7.5618714e-05 -0.99476531 0.01112805 0.60009776 7334 88 88 0 0 22500 3296 0.92803837 0 + 1100 0.94619807 3969 -0.00084794884 -1.0615202 -0.12478415 0.36153566 7565 89 89 0 0 22500 3300 0.93685597 0 + 1200 1.2187057 3969 0.00079088888 -1.0901314 0.11638721 0.34195358 7558 94 94 0 0 22500 3281 0.92133419 0 + 1300 1.0297116 3969 -6.2029069e-05 -1.0285427 -0.0091281978 0.44490154 7365 76 76 0 0 22500 3273 0.92349253 0 + 1400 1.0723726 3969 3.8902675e-05 -1.055924 0.0057249176 0.40617642 7524 90 90 0 0 22500 3280 0.92787441 0 + 1500 1.0661279 3969 -0.00010841884 -1.0714216 -0.015954917 0.49701435 7285 69 69 0 0 22500 3295 0.92862687 0 + 1600 1.2175256 3969 0.00087968156 -1.0758964 0.12945394 0.64512981 7286 89 89 0 1 22500 3294 0.92600699 0 + 1700 1.1985014 3969 0.0014648642 -0.970947 0.21556942 1.0479949 7228 85 85 0 0 22500 3268 0.92256981 0 + 1800 1.2075839 3969 0.00072247447 -1.0891887 0.10631934 0.57872746 7449 87 87 0 0 22500 3288 0.92069976 0 + 1900 1.2255534 3969 0.00088656095 -1.0828315 0.13046631 0.65685308 7385 76 76 0 0 22500 3291 0.9048111 0 + 2000 1.291624 3969 0.0012489132 -1.0949177 0.18379006 0.54486534 7460 88 88 0 0 22500 3269 0.92086677 0 + 2100 1.1111637 3969 8.680692e-05 -1.0872776 0.012774506 0.54623825 7399 79 79 0 0 22500 3283 0.89787043 0 + 2200 1.1101509 3969 -0.00019790624 -1.1281733 -0.029123882 0.36938914 7394 80 80 0 0 22500 3289 0.92391832 0 + 2300 0.99008142 3969 -0.0010221939 -1.1306067 -0.15042605 0.49715741 7403 77 77 0 0 22500 3298 0.9032635 0 + 2400 1.1298599 3969 -0.00028442155 -1.1604168 -0.041855476 0.62622034 7213 99 99 0 0 22500 3279 0.92291152 0 + 2500 0.96755195 3969 -0.0013882655 -1.1621736 -0.20429715 0.53854953 7302 91 91 0 0 22500 3282 0.9169308 0 + 2600 0.92289325 3969 -0.0018295583 -1.1829021 -0.2692378 0.48117908 7387 114 114 0 0 22500 3292 0.90278484 0 + 2700 1.0556828 3969 -0.0010119543 -1.1940452 -0.14891919 0.38438637 7379 77 77 0 0 22500 3290 0.90840462 0 + 2800 0.96725457 3969 -0.0014988251 -1.1781491 -0.2205671 0.45335869 7311 77 77 0 0 22500 3273 0.91859555 0 + 2900 1.0133684 3969 -0.0012783239 -1.1913529 -0.18811815 0.47922787 7445 91 91 0 0 22500 3282 0.93217047 0 + 3000 0.97710883 3969 -0.0011590153 -1.1378984 -0.17056069 0.64470243 7454 90 90 0 0 22500 3294 0.90446012 0 + 3100 0.85234697 3969 -0.002077265 -1.1495138 -0.30569031 0.55071072 7386 95 95 0 0 22500 3276 0.90586471 0 + 3200 1.052911 3969 -0.00084248304 -1.1663617 -0.1239798 0.49920749 7410 84 84 0 0 22500 3298 0.94126987 0 + 3300 1.1427076 3969 0.00052348324 -1.0542447 0.077035793 0.97657677 7268 70 70 0 0 22500 3281 0.93981555 0 + 3400 1.1749571 3969 -0.00049301879 -1.2357602 -0.072552645 0.2551001 7443 77 77 0 0 22500 3296 0.92174553 0 + 3500 0.99448585 3969 -0.0015705474 -1.2156628 -0.23112176 0.31069295 7502 97 97 0 0 22500 3271 0.94669984 0 + 3600 1.0615674 3969 -0.00088670873 -1.1814398 -0.13048806 0.42774035 7386 70 70 0 0 22500 3298 0.91457914 0 + 3700 0.92549328 3969 -0.0018599812 -1.1899532 -0.27371483 0.36471531 7459 81 81 0 0 22500 3305 0.93382818 0 + 3800 0.85987993 3969 -0.0018189231 -1.1189538 -0.26767272 0.42802928 7232 75 75 0 0 22500 3304 0.91492738 0 + 3900 0.92111833 3969 -0.0011824977 -1.0859235 -0.17401636 0.73992354 7351 80 80 0 0 22500 3298 0.94205739 0 + 4000 0.91817371 3969 -0.0014469814 -1.1219298 -0.21293778 0.64725317 7478 86 86 0 0 22500 3309 0.92689567 0 + 4100 1.0607641 3969 -0.00061451533 -1.1405885 -0.090432076 0.54575249 7474 87 87 0 0 22500 3306 0.94825937 0 + 4200 1.1112883 3969 0.00012926229 -1.0811532 0.019022238 0.71771029 7527 67 67 0 1 22500 3285 0.93577595 0 + 4300 1.3096702 3969 0.00060322354 -1.2078031 0.088770376 0.31006723 7617 88 88 0 0 22500 3291 0.95276158 0 + 4400 1.2076765 3969 0.001009301 -1.047071 0.14852873 0.83105522 7355 97 97 0 0 22500 3293 0.94207048 0 + 4500 0.94049473 3969 -0.0011505342 -1.1004024 -0.16931262 0.46258624 7403 78 78 0 0 22500 3275 0.95198657 0 + 4600 0.8241741 3969 -0.0025714658 -1.1943493 -0.37841691 0.010193689 7604 99 99 0 1 22500 3287 0.94875859 0 + 4700 0.98678642 3969 -0.0011664864 -1.1485787 -0.17166013 0.16963181 7691 94 94 0 0 22500 3289 0.92141605 0 + 4800 0.97602307 3969 -0.0010910984 -1.1268289 -0.16056604 0.24433738 7547 85 85 0 0 22500 3287 0.92130755 0 + 4900 1.0427787 3969 -0.00050976935 -1.1073686 -0.075017657 0.30774039 7563 85 85 0 0 22500 3300 0.92864167 0 + 5000 1.3048873 3969 0.0015736036 -1.0602669 0.23157151 0.49881308 7529 104 104 0 0 22500 3293 0.91471093 0 +Loop time of 1.185 on 4 procs for 5000 steps with 14716 atoms + +Pair time (%) = 0.0118163 (0.997157) +Neigh time (%) = 0.0523425 (4.41711) +Comm time (%) = 0.077751 (6.56129) +Outpt time (%) = 0.191228 (16.1375) +Other time (%) = 0.851857 (71.887) + +Nlocal: 3679 ave 4052 max 3370 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 49 ave 53 max 42 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 120.5 ave 162 max 85 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 482 +Ave neighs/atom = 0.0327535 +Neighbor list builds = 250 +Dangerous builds = 0 + diff --git a/examples/srd/log.srd.pure.9Jan12.linux.1 b/examples/srd/log.srd.pure.9Jan12.linux.1 new file mode 100644 index 0000000000..54fbccf128 --- /dev/null +++ b/examples/srd/log.srd.pure.9Jan12.linux.1 @@ -0,0 +1,138 @@ +LAMMPS (10 Jan 2012) +# 2d SRD only test + +units lj +atom_style atomic +atom_modify first empty +dimension 2 + +# create box with big lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 1 by 1 by 1 MPI processor grid + +# add SRD particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 1 region plane +Created 21316 atoms + +group empty type 2 +0 atoms in group empty + +mass 1 0.01 +velocity all create 1.0 593849 loop geom + +# settings - need dummy empty group to enable no communication + +neighbor 0.3 bin +neigh_modify delay 1 every 1 check no + +communicate single group empty + +# timestep is big and SRD frequency is 1 + +timestep 0.02 + +fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip +fix 2 all enforce2d + +# diagnostics + +thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] +thermo 100 +dump 1 all atom 250 dump.srd.pure + +run 5000 +SRD info: + SRD/big particles = 21316 0 + big particle diameter max/min = 0 1e+20 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 5.37062 + SRD viscosity = 0.439647 + big/SRD mass density ratio = 0 + # of rescaled SRD velocities = 0 + ave/max all velocity = 13.2735 24.2873 +Memory usage per processor = 4.08603 Mbytes +Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] + 0 1 0 0.99995309 85.26 0 0 0 + 100 0.97820615 3969 0.97816026 83.401857 0 0 0 + 200 0.9609326 3969 0.96088752 81.929113 0 0 0 + 300 0.94460302 3969 0.9445587 80.536853 0 0 0 + 400 0.93098293 3969 0.93093925 79.375605 0 0 0 + 500 0.91803208 3969 0.91798901 78.271415 0 0 0 + 600 0.90779378 3969 0.90775119 77.398497 0 0 0 + 700 0.89695247 3969 0.89691039 76.474168 0 0 0 + 800 0.88637078 3969 0.88632919 75.571972 0 0 0 + 900 0.87833669 3969 0.87829548 74.886986 0 0 0 + 1000 0.87030089 3969 0.87026006 74.201854 0 0 0 + 1100 0.86318709 3969 0.86314659 73.595331 0 0 0 + 1200 0.85736665 3969 0.85732643 73.099081 0 0 0 + 1300 0.85147901 3969 0.85143906 72.5971 0 0 0 + 1400 0.84496088 3969 0.84492124 72.041365 0 0 0 + 1500 0.83857476 3969 0.83853542 71.496884 0 0 0 + 1600 0.8336916 3969 0.83365249 71.080546 0 0 0 + 1700 0.82954371 3969 0.8295048 70.726897 0 0 0 + 1800 0.82570979 3969 0.82567105 70.400016 0 0 0 + 1900 0.82189413 3969 0.82185557 70.074693 0 0 0 + 2000 0.81818525 3969 0.81814687 69.758475 0 0 0 + 2100 0.81436257 3969 0.81432436 69.432552 0 0 0 + 2200 0.80997949 3969 0.80994149 69.058851 0 0 0 + 2300 0.80685831 3969 0.80682045 68.792739 0 0 0 + 2400 0.80374622 3969 0.80370851 68.527402 0 0 0 + 2500 0.80103773 3969 0.80100015 68.296477 0 0 0 + 2600 0.79858358 3969 0.79854611 68.087236 0 0 0 + 2700 0.79617295 3969 0.7961356 67.881706 0 0 0 + 2800 0.79312496 3969 0.79308775 67.621834 0 0 0 + 2900 0.79126456 3969 0.79122744 67.463216 0 0 0 + 3000 0.78897033 3969 0.78893331 67.26761 0 0 0 + 3100 0.78632296 3969 0.78628607 67.041895 0 0 0 + 3200 0.78442284 3969 0.78438604 66.879892 0 0 0 + 3300 0.78168316 3969 0.78164649 66.646306 0 0 0 + 3400 0.7788658 3969 0.77882926 66.406098 0 0 0 + 3500 0.77703408 3969 0.77699762 66.249925 0 0 0 + 3600 0.77441139 3969 0.77437506 66.026315 0 0 0 + 3700 0.7723528 3969 0.77231656 65.850799 0 0 0 + 3800 0.77019626 3969 0.77016013 65.666933 0 0 0 + 3900 0.76835687 3969 0.76832082 65.510107 0 0 0 + 4000 0.76701071 3969 0.76697473 65.395333 0 0 0 + 4100 0.76552115 3969 0.76548523 65.268333 0 0 0 + 4200 0.76360426 3969 0.76356843 65.104899 0 0 0 + 4300 0.76173186 3969 0.76169613 64.945259 0 0 0 + 4400 0.75933463 3969 0.759299 64.74087 0 0 0 + 4500 0.75806391 3969 0.75802835 64.632529 0 0 0 + 4600 0.75692832 3969 0.75689281 64.535709 0 0 0 + 4700 0.75569109 3969 0.75565564 64.430222 0 0 0 + 4800 0.75446697 3969 0.75443157 64.325854 0 0 0 + 4900 0.75276753 3969 0.75273221 64.180959 0 0 0 + 5000 0.75113693 3969 0.75110169 64.041935 0 0 0 +Loop time of 8.027 on 1 procs for 5000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 5.17779 (64.5047) +Comm time (%) = 0.631268 (7.8643) +Outpt time (%) = 0.325017 (4.04905) +Other time (%) = 1.89293 (23.582) + +Nlocal: 21316 ave 21316 max 21316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 5000 +Dangerous builds = 0 diff --git a/examples/srd/log.srd.pure.9Jan12.linux.4 b/examples/srd/log.srd.pure.9Jan12.linux.4 new file mode 100644 index 0000000000..341737de19 --- /dev/null +++ b/examples/srd/log.srd.pure.9Jan12.linux.4 @@ -0,0 +1,138 @@ +LAMMPS (10 Jan 2012) +# 2d SRD only test + +units lj +atom_style atomic +atom_modify first empty +dimension 2 + +# create box with big lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 2 by 2 by 1 MPI processor grid + +# add SRD particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 1 region plane +Created 21316 atoms + +group empty type 2 +0 atoms in group empty + +mass 1 0.01 +velocity all create 1.0 593849 loop geom + +# settings - need dummy empty group to enable no communication + +neighbor 0.3 bin +neigh_modify delay 1 every 1 check no + +communicate single group empty + +# timestep is big and SRD frequency is 1 + +timestep 0.02 + +fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip +fix 2 all enforce2d + +# diagnostics + +thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] +thermo 100 +dump 1 all atom 250 dump.srd.pure + +run 5000 +SRD info: + SRD/big particles = 21316 0 + big particle diameter max/min = 0 1e+20 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 5.37062 + SRD viscosity = 0.439647 + big/SRD mass density ratio = 0 + # of rescaled SRD velocities = 0 + ave/max all velocity = 13.2735 24.2873 +Memory usage per processor = 1.34973 Mbytes +Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] + 0 1 0 0.99995309 85.26 0 0 0 + 100 0.97718565 3969 0.97713981 83.314849 0 0 0 + 200 0.95953504 3969 0.95949002 81.809957 0 0 0 + 300 0.94384163 3969 0.94379735 80.471937 0 0 0 + 400 0.93018267 3969 0.93013903 79.307374 0 0 0 + 500 0.9189656 3969 0.91892248 78.351007 0 0 0 + 600 0.90794939 3969 0.9079068 77.411765 0 0 0 + 700 0.899123 3969 0.89908081 76.659227 0 0 0 + 800 0.89045828 3969 0.89041651 75.920473 0 0 0 + 900 0.88189664 3969 0.88185527 75.190507 0 0 0 + 1000 0.87511065 3969 0.87506959 74.611934 0 0 0 + 1100 0.86844868 3969 0.86840794 74.043934 0 0 0 + 1200 0.86236759 3969 0.86232713 73.52546 0 0 0 + 1300 0.85644064 3969 0.85640047 73.020129 0 0 0 + 1400 0.85088468 3969 0.85084476 72.546428 0 0 0 + 1500 0.84573938 3969 0.8456997 72.107739 0 0 0 + 1600 0.84169541 3969 0.84165592 71.76295 0 0 0 + 1700 0.83686816 3969 0.8368289 71.351379 0 0 0 + 1800 0.83199161 3969 0.83195258 70.935605 0 0 0 + 1900 0.82774228 3969 0.82770345 70.573307 0 0 0 + 2000 0.82446049 3969 0.82442181 70.293501 0 0 0 + 2100 0.82065145 3969 0.82061295 69.968743 0 0 0 + 2200 0.81761922 3969 0.81758087 69.710215 0 0 0 + 2300 0.81355286 3969 0.8135147 69.363517 0 0 0 + 2400 0.81040375 3969 0.81036573 69.095024 0 0 0 + 2500 0.80651947 3969 0.80648164 68.76385 0 0 0 + 2600 0.80304949 3969 0.80301181 68.467999 0 0 0 + 2700 0.80027966 3969 0.80024211 68.231843 0 0 0 + 2800 0.79726989 3969 0.79723248 67.97523 0 0 0 + 2900 0.79526953 3969 0.79523222 67.80468 0 0 0 + 3000 0.79213985 3969 0.79210268 67.537843 0 0 0 + 3100 0.79008514 3969 0.79004808 67.362659 0 0 0 + 3200 0.78760949 3969 0.78757254 67.151585 0 0 0 + 3300 0.78482758 3969 0.78479077 66.9144 0 0 0 + 3400 0.78225219 3969 0.7822155 66.694822 0 0 0 + 3500 0.78019518 3969 0.78015858 66.519441 0 0 0 + 3600 0.7782201 3969 0.77818359 66.351045 0 0 0 + 3700 0.77626555 3969 0.77622913 66.184401 0 0 0 + 3800 0.77429464 3969 0.77425832 66.016361 0 0 0 + 3900 0.7728635 3969 0.77282724 65.894342 0 0 0 + 4000 0.7712408 3969 0.77120462 65.75599 0 0 0 + 4100 0.76928811 3969 0.76925202 65.589504 0 0 0 + 4200 0.76768117 3969 0.76764516 65.452497 0 0 0 + 4300 0.76576395 3969 0.76572802 65.289034 0 0 0 + 4400 0.76375476 3969 0.76371893 65.117731 0 0 0 + 4500 0.76222055 3969 0.76218479 64.986924 0 0 0 + 4600 0.76007803 3969 0.76004237 64.804252 0 0 0 + 4700 0.75921155 3969 0.75917594 64.730377 0 0 0 + 4800 0.75699084 3969 0.75695533 64.541039 0 0 0 + 4900 0.75590428 3969 0.75586882 64.448399 0 0 0 + 5000 0.75435525 3969 0.75431986 64.316328 0 0 0 +Loop time of 2.18424 on 4 procs for 5000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 0.913574 (41.8257) +Comm time (%) = 0.444886 (20.368) +Outpt time (%) = 0.273467 (12.52) +Other time (%) = 0.552312 (25.2862) + +Nlocal: 5329 ave 5410 max 5266 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 5000 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.0.9Jan12.linux.3 b/examples/tad/log.tad.0.9Jan12.linux.3 new file mode 100644 index 0000000000..5d6fda2955 --- /dev/null +++ b/examples/tad/log.tad.0.9Jan12.linux.3 @@ -0,0 +1,7530 @@ +LAMMPS (10 Jan 2012) +Processor partition = 0 +# temperature accelerated dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperatures +variable tlo equal 1800.0 +variable thi equal 2400.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create ${thi} 5287286 mom yes rot yes dist gaussian +velocity all create 2400 5287286 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nve +fix 2 all langevin ${thi} ${thi} 0.1 48278 +fix 2 all langevin 2400 ${thi} 0.1 48278 +fix 2 all langevin 2400 2400 0.1 48278 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2397.3877 -2211.666 0 -2053.6238 16437.395 + 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 + 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 + 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 + 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 + 50 1355.5121 -2075.899 0 -1986.54 15232.765 + 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 + 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 + 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 + 90 1856.846 -2074.3867 0 -1951.9784 14679.213 + 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 + 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 + 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 + 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 + 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 + 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 + 160 2250.38 -2061.9776 0 -1913.6265 14775.208 + 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 + 180 2133.2342 -2054.0585 0 -1913.43 14703.698 + 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 + 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 + 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 + 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 + 230 2236.7528 -2050.463 0 -1903.0103 15555.164 + 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 + 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 + 260 2315.568 -2051.1362 0 -1898.4877 16359.564 + 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 + 280 2309.251 -2049.7917 0 -1897.5597 14754.994 + 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 + 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 + 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 + 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 + 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 + 340 2310.4682 -2042.508 0 -1890.1957 16597.877 + 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 + 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 + 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 + 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 + 390 2241.238 -2035.6191 0 -1887.8707 16413.388 + 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 + 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 + 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 + 430 2419.621 -2039.4524 0 -1879.9446 17277.841 + 440 2400.3962 -2036.392 0 -1878.1515 17353.749 + 450 2400.084 -2034.8541 0 -1876.6341 17301.395 + 460 2443.232 -2038.2591 0 -1877.1947 15880.125 + 470 2399.563 -2032.3026 0 -1874.117 14524.504 + 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 + 490 2257.134 -2030.7105 0 -1881.9142 13267.538 + 500 2303.4365 -2033.254 0 -1881.4053 13303.626 + 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 + 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 + 530 2244.3528 -2036.563 0 -1888.6093 13611.835 + 540 2289.2186 -2033.577 0 -1882.6656 14593.524 + 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 + 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 + 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 + 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 + 590 2483.692 -2034.8435 0 -1871.1118 16533.816 + 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 + 610 2369.1226 -2030.2599 0 -1874.081 15171.807 + 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 + 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 + 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 + 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 + 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 + 670 2379.955 -2030.0505 0 -1873.1575 15633.06 + 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 + 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 + 700 2475.846 -2034.693 0 -1871.4786 18851.309 + 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 + 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 + 730 2435.1585 -2037.6942 0 -1877.162 16882.364 + 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 + 750 2326.452 -2029.9922 0 -1876.6263 16117.229 + 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 + 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 + 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 + 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 + 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 + 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 + 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 + 830 2323.0047 -2033.1056 0 -1879.967 17703.971 + 840 2498.7372 -2040.984 0 -1876.2606 17876.907 + 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 + 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 + 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 + 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 + 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 + 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 + 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 + 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 + 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 + 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 + 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 + 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 + 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 + 980 2477.0203 -2028.29 0 -1864.9982 14789.439 + 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 + 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 +Loop time of 2.29764 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.212 (96.2728) +Neigh time (%) = 0.0380576 (1.65637) +Comm time (%) = 0.00937772 (0.408145) +Outpt time (%) = 0.000854254 (0.0371796) +Other time (%) = 0.0373483 (1.6255) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +WARNING: Resetting reneighboring criteria during TAD (tad.cpp:186) +Memory usage per processor = 4.42542 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 + 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 + 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 +Loop time of 0.056602 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.94753371 -2213.26863148 -2213.28029768 + Force two-norm initial, final = 70.3784 0.377272 + Force max component initial, final = 5.75308 0.037084 + Final line search alpha, max atom move = 0.0625 0.00231775 + Iterations, force evaluations = 22 50 + +Pair time (%) = 2.26599 (4003.38) +Neigh time (%) = 0.0393827 (69.5783) +Comm time (%) = 0.00982785 (17.3631) +Outpt time (%) = 0.000987291 (1.74427) +Other time (%) = -2.25959 (-3992.06) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2430.8524 -2024.8049 -2024.8049 15955.259 -15955.259 + 1020 2538.6303 -2031.991 -2031.991 14995.221 -14995.221 + 1030 2462.1503 -2027.1591 -2027.1591 15332.692 -15332.692 + 1040 2392.0666 -2022.8547 -2022.8547 14546.483 -14546.483 + 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 +Loop time of 0.118127 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 + 1060 2391.548 -2211.3265 -2211.3265 12874.718 -12874.718 + 1070 2391.548 -2213.2873 -2213.2873 13039.481 -13039.481 + 1071 2391.548 -2213.3077 -2213.3077 13039.313 -13039.313 +Loop time of 0.053453 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.13753129 -2213.28726611 -2213.30768807 + Force two-norm initial, final = 69.8993 0.393595 + Force max component initial, final = 5.77386 0.0351926 + Final line search alpha, max atom move = 0.0625 0.00219954 + Iterations, force evaluations = 21 47 + +Pair time (%) = 0.165981 (310.517) +Neigh time (%) = 0.00266719 (4.98979) +Comm time (%) = 0.00088954 (1.66415) +Outpt time (%) = 0.000467539 (0.874673) +Other time (%) = -0.116552 (-218.046) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 + 1060 2433.3397 -2026.2331 -2026.2331 11989.04 -11989.04 + 1070 2394.7085 -2024.0644 -2024.0644 12890.98 -12890.98 + 1080 2447.1852 -2027.9573 -2027.9573 15042.869 -15042.869 + 1090 2479.7814 -2030.6386 -2030.6386 15965.016 -15965.016 + 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 +Loop time of 0.117771 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 + 1122 2468.7135 -2213.2998 -2213.2998 13547.274 -13547.274 +Loop time of 0.0450199 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.6053966 -2213.28959352 -2213.29983791 + Force two-norm initial, final = 69.6046 0.748699 + Force max component initial, final = 5.74698 0.0726766 + Final line search alpha, max atom move = 0.027558 0.00200282 + Iterations, force evaluations = 22 38 + +Pair time (%) = 0.322782 (716.976) +Neigh time (%) = 0.00598431 (13.2926) +Comm time (%) = 0.0017283 (3.83896) +Outpt time (%) = 0.000790834 (1.75663) +Other time (%) = -0.286265 (-635.865) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 + 1110 2451.6884 -2030.3548 -2030.3548 14779.279 -14779.279 + 1120 2404.8236 -2028.2901 -2028.2901 15236.935 -15236.935 + 1130 2391.6671 -2028.5628 -2028.5628 15738.052 -15738.052 + 1140 2416.3849 -2031.4775 -2031.4775 14899.381 -14899.381 + 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 +Loop time of 0.118367 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 + 1171 2319.5029 -2210.3277 -2210.3277 13036.336 -13036.336 +Loop time of 0.0429959 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.4849309 -2210.31026004 -2210.32771293 + Force two-norm initial, final = 68.6653 0.761559 + Force max component initial, final = 6.34931 0.141109 + Final line search alpha, max atom move = 0.0882148 0.0124479 + Iterations, force evaluations = 21 34 + +Pair time (%) = 0.478172 (1112.13) +Neigh time (%) = 0.00935435 (21.7564) +Comm time (%) = 0.00252748 (5.87841) +Outpt time (%) = 0.00111485 (2.59291) +Other time (%) = -0.448173 (-1042.36) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266 + 1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 + 1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772 + 1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685 + 1260 6.9266877e-07 -2213.335 -2213.335 -3382.8786 3382.8786 + 1270 2.4536711e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094 + 1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265 + 1290 2.0058262e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945 + 1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667 + 1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336 + 1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536 + 1330 9.9923794e-10 -2213.3374 -2213.3374 -3383.343 3383.343 + 1340 9.207078e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 1350 3.8821105e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 +Loop time of 0.206946 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738596 -2213.33738618 + Force two-norm initial, final = 0.377272 0.00293675 + Force max component initial, final = 0.037084 0.000222795 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174457 (84.3005) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161886 (0.782263) +Outpt time (%) = 0.00132656 (0.641018) +Other time (%) = 0.0295441 (14.2762) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1360 7.4490628e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1370 8.1671752e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1380 3.9871056e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1390 2.1411226e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1400 8.3861109e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993 + 1410 3.9136343e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989 + 1420 1.3058282e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979 + 1430 3.9376017e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 1450 4.3961137e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 1460 2.7985252e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964 + 1470 3.6999961e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936 + 1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959 + 1490 5.9452011e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 1500 8.929621e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.164211 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738618 -2213.33738907 -2213.33738907 + Force two-norm initial, final = 0.00293675 0.000224324 + Force max component initial, final = 0.000222795 1.76742e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.140128 (85.334) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130105 (0.792305) +Outpt time (%) = 0.000990391 (0.603122) +Other time (%) = 0.0217917 (13.2706) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1150 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 + 1160 2450.0338 -2030.964 -2030.964 15707.188 -15707.188 + 1170 2402.5655 -2029.5783 -2029.5783 14515.153 -14515.153 + 1180 2336.3203 -2026.9385 -2026.9385 12243.853 -12243.853 + 1190 2360.3644 -2030.1854 -2030.1854 11312.246 -11312.246 + 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 +Loop time of 0.118299 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 + 1220 2316.7172 -2213.2984 -2213.2984 12524.214 -12524.214 +Loop time of 0.0495429 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.82067407 -2213.28714333 -2213.29839385 + Force two-norm initial, final = 68.8953 0.36274 + Force max component initial, final = 5.69006 0.0348831 + Final line search alpha, max atom move = 0.0625 0.00218019 + Iterations, force evaluations = 20 44 + +Pair time (%) = 0.302571 (610.725) +Neigh time (%) = 0.0026772 (5.40381) +Comm time (%) = 0.00215602 (4.35182) +Outpt time (%) = 0.00132084 (2.66605) +Other time (%) = -0.259182 (-523.147) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 + 1210 2316.583 -2030.1085 -2030.1085 13835.71 -13835.71 + 1220 2378.8484 -2035.3052 -2035.3052 14727.641 -14727.641 + 1230 2451.3662 -2041.0839 -2041.0839 14467.169 -14467.169 + 1240 2350.9008 -2035.3342 -2035.3342 15412.774 -15412.774 + 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 +Loop time of 0.117162 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 + 1270 2313.8867 -2213.2988 -2213.2988 12509.022 -12509.022 +Loop time of 0.0496922 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.58917598 -2213.27814112 -2213.29880222 + Force two-norm initial, final = 69.1923 0.521018 + Force max component initial, final = 5.56363 0.0501049 + Final line search alpha, max atom move = 0.0625 0.00313156 + Iterations, force evaluations = 20 44 + +Pair time (%) = 0.464725 (935.209) +Neigh time (%) = 0.00469351 (9.44517) +Comm time (%) = 0.00298834 (6.0137) +Outpt time (%) = 0.0016458 (3.312) +Other time (%) = -0.424361 (-853.98) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14106 ave 14106 max 14106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14106 +Ave neighs/atom = 27.6047 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 + 1260 2345.5415 -2036.1713 -2036.1713 14374.94 -14374.94 + 1270 2401.1805 -2040.2143 -2040.2143 14399.3 -14399.3 + 1280 2366.7647 -2038.2481 -2038.2481 14885.572 -14885.572 + 1290 2318.5977 -2035.2931 -2035.2931 14569.854 -14569.854 + 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 +Loop time of 0.117394 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 + 1322 2239.5607 -2213.3188 -2213.3188 11997.117 -11997.117 +Loop time of 0.0571852 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.15623526 -2213.30669537 -2213.31877301 + Force two-norm initial, final = 69.3585 0.302025 + Force max component initial, final = 5.63808 0.0350198 + Final line search alpha, max atom move = 0.0532945 0.00186636 + Iterations, force evaluations = 22 52 + +Pair time (%) = 0.63307 (1107.05) +Neigh time (%) = 0.00803566 (14.052) +Comm time (%) = 0.00393224 (6.87632) +Outpt time (%) = 0.00196958 (3.44421) +Other time (%) = -0.589822 (-1031.42) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 + 1310 2242.8166 -2030.2642 -2030.2642 12487.993 -12487.993 + 1320 2307.2634 -2034.2444 -2034.2444 13320.571 -13320.571 + 1330 2321.1775 -2034.7961 -2034.7961 14955.824 -14955.824 + 1340 2307.6849 -2033.4757 -2033.4757 16176.297 -16176.297 + 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 +Loop time of 0.11824 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 + 1373 2337.9317 -2213.3089 -2213.3089 12672.3 -12672.3 +Loop time of 0.055577 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.97795686 -2213.30100263 -2213.3089301 + Force two-norm initial, final = 68.9357 0.273115 + Force max component initial, final = 6.15529 0.0256468 + Final line search alpha, max atom move = 0.0581532 0.00149145 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.800701 (1440.7) +Neigh time (%) = 0.0113721 (20.4618) +Comm time (%) = 0.00484991 (8.72646) +Outpt time (%) = 0.00229383 (4.12729) +Other time (%) = -0.76364 (-1374.02) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 + 1360 2379.7013 -2037.2005 -2037.2005 15576.415 -15576.415 + 1370 2328.7096 -2033.2987 -2033.2987 16212.536 -16212.536 + 1380 2372.7819 -2035.6476 -2035.6476 16211 -16211 + 1390 2384.0756 -2035.8152 -2035.8152 14631.898 -14631.898 + 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 +Loop time of 0.117362 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 + 1421 2335.1993 -2213.2409 -2213.2409 12643.486 -12643.486 +Loop time of 0.043704 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.02526822 -2213.21964825 -2213.24088219 + Force two-norm initial, final = 70.6909 0.497654 + Force max component initial, final = 6.9718 0.0742048 + Final line search alpha, max atom move = 0.0465974 0.00345775 + Iterations, force evaluations = 21 36 + +Pair time (%) = 0.955765 (2186.9) +Neigh time (%) = 0.0147319 (33.7083) +Comm time (%) = 0.00566363 (12.9591) +Outpt time (%) = 0.00263453 (6.02811) +Other time (%) = -0.935091 (-2139.6) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 + 1410 2354.9257 -2032.7295 -2032.7295 14319.623 -14319.623 + 1420 2378.0922 -2033.6267 -2033.6267 15413.843 -15413.843 + 1430 2351.2257 -2031.2228 -2031.2228 15906.851 -15906.851 + 1440 2313.74 -2028.0917 -2028.0917 15302.028 -15302.028 + 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 +Loop time of 0.11821 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 + 1476 2325.0789 -2213.3205 -2213.3205 12583.713 -12583.713 +Loop time of 0.0614581 on 1 procs for 26 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.12374332 -2213.30314048 -2213.32054972 + Force two-norm initial, final = 68.546 0.355936 + Force max component initial, final = 5.95446 0.0457529 + Final line search alpha, max atom move = 0.0806527 0.0036901 + Iterations, force evaluations = 26 54 + +Pair time (%) = 1.12846 (1836.15) +Neigh time (%) = 0.018728 (30.4728) +Comm time (%) = 0.00662827 (10.785) +Outpt time (%) = 0.00296474 (4.82399) +Other time (%) = -1.09532 (-1782.23) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 + 1460 2284.4662 -2024.6435 -2024.6435 15892.614 -15892.614 + 1470 2391.1728 -2030.8171 -2030.8171 15498.479 -15498.479 + 1480 2428.9773 -2032.413 -2032.413 14397.915 -14397.915 + 1490 2424.1657 -2031.2942 -2031.2942 14902.55 -14902.55 + 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 +Loop time of 0.11888 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 + 1521 2447.1067 -2213.2962 -2213.2962 13420.954 -13420.954 +Loop time of 0.0541382 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.09294403 -2213.28651282 -2213.29624754 + Force two-norm initial, final = 71.5021 0.394527 + Force max component initial, final = 6.93406 0.0395161 + Final line search alpha, max atom move = 0.0625 0.00246975 + Iterations, force evaluations = 21 49 + +Pair time (%) = 1.296 (2393.87) +Neigh time (%) = 0.0214219 (39.5689) +Comm time (%) = 0.00750184 (13.8568) +Outpt time (%) = 0.00328898 (6.07517) +Other time (%) = -1.27407 (-2353.37) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14212 ave 14212 max 14212 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14212 +Ave neighs/atom = 27.8121 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 + 1510 2443.6577 -2031.2286 -2031.2286 15628.885 -15628.885 + 1520 2488.9026 -2033.6953 -2033.6953 15808.791 -15808.791 + 1530 2459.4391 -2031.3676 -2031.3676 17378.949 -17378.949 + 1540 2338.2349 -2023.0841 -2023.0841 17953.364 -17953.364 + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 +Loop time of 0.118393 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 + 1570 2332.3338 -2213.2368 -2213.2368 12622.371 -12622.371 +Loop time of 0.0409801 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.37445008 -2213.21878408 -2213.23675492 + Force two-norm initial, final = 71.9734 0.469509 + Force max component initial, final = 5.93253 0.0569166 + Final line search alpha, max atom move = 0.0415942 0.0023674 + Iterations, force evaluations = 20 33 + +Pair time (%) = 1.44945 (3536.95) +Neigh time (%) = 0.0247827 (60.4749) +Comm time (%) = 0.00829291 (20.2364) +Outpt time (%) = 0.00361514 (8.8217) +Other time (%) = -1.44516 (-3526.49) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 1610 6.6622249e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 + 1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635 + 1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598 + 1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764 + 1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536 + 1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554 + 1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631 + 1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703 + 1690 1.9610675e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015 + 1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201 + 1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.167137 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738185 -2213.33738254 + Force two-norm initial, final = 0.377272 0.00622571 + Force max component initial, final = 0.037084 0.000542578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.145778 (87.2207) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135851 (0.812812) +Outpt time (%) = 0.00106215 (0.6355) +Other time (%) = 0.0189383 (11.331) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 + 1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738254 -2213.33738254 -2213.33738254 + Force two-norm initial, final = 0.00622571 0.00622571 + Force max component initial, final = 0.000542578 0.000542578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (85.7332) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.82818) +Outpt time (%) = 0 (0) +Other time (%) = 0.000290155 (13.4386) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1550 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 + 1560 2437.8965 -2031.1344 -2031.1344 15018.495 -15018.495 + 1570 2450.0556 -2031.657 -2031.657 14645.896 -14645.896 + 1580 2419.2295 -2029.4355 -2029.4355 15853.042 -15853.042 + 1590 2318.7301 -2022.6226 -2022.6226 16296.975 -16296.975 + 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 +Loop time of 0.118992 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 + 1623 2364.4581 -2213.28 -2213.28 12846.272 -12846.272 +Loop time of 0.0466881 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.41313107 -2213.25949829 -2213.27996825 + Force two-norm initial, final = 69.0138 0.527909 + Force max component initial, final = 5.99602 0.0845644 + Final line search alpha, max atom move = 0.0593485 0.00501877 + Iterations, force evaluations = 23 37 + +Pair time (%) = 0.160821 (344.459) +Neigh time (%) = 0.00400853 (8.58577) +Comm time (%) = 0.00084877 (1.81796) +Outpt time (%) = 0.000330448 (0.707778) +Other time (%) = -0.119321 (-255.571) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 + 1610 2354.0414 -2024.4305 -2024.4305 15736.559 -15736.559 + 1620 2396.4917 -2026.9072 -2026.9072 16342.979 -16342.979 + 1630 2430.595 -2028.8291 -2028.8291 15892.469 -15892.469 + 1640 2410.6411 -2027.2313 -2027.2313 14717.705 -14717.705 + 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 +Loop time of 0.11857 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 + 1673 2392.4298 -2213.2735 -2213.2735 13051.208 -13051.208 +Loop time of 0.047358 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.77299308 -2213.25586756 -2213.27350161 + Force two-norm initial, final = 71.6522 0.710386 + Force max component initial, final = 7.10749 0.0913007 + Final line search alpha, max atom move = 0.0970738 0.00886291 + Iterations, force evaluations = 23 39 + +Pair time (%) = 0.320018 (675.741) +Neigh time (%) = 0.00800681 (16.907) +Comm time (%) = 0.00171494 (3.62123) +Outpt time (%) = 0.000656605 (1.38647) +Other time (%) = -0.283038 (-597.655) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 + 1660 2451.4112 -2029.4204 -2029.4204 15101.457 -15101.457 + 1670 2443.5878 -2028.7181 -2028.7181 16758.594 -16758.594 + 1680 2398.0057 -2025.5787 -2025.5787 16811.812 -16811.812 + 1690 2453.358 -2029.1268 -2029.1268 16019.103 -16019.103 + 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 +Loop time of 0.118456 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 + 1726 2414.2831 -2213.3246 -2213.3246 13197.287 -13197.287 +Loop time of 0.0713122 on 1 procs for 26 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.49205529 -2213.30279569 -2213.32463058 + Force two-norm initial, final = 70.0227 0.42376 + Force max component initial, final = 6.29725 0.0581802 + Final line search alpha, max atom move = 0.028783 0.0016746 + Iterations, force evaluations = 26 65 + +Pair time (%) = 0.503244 (705.692) +Neigh time (%) = 0.011374 (15.9496) +Comm time (%) = 0.00276423 (3.87623) +Outpt time (%) = 0.000990391 (1.38881) +Other time (%) = -0.447061 (-626.907) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 + 1710 2385.47 -2024.5596 -2024.5596 16974.622 -16974.622 + 1720 2406.5986 -2025.9141 -2025.9141 15614.91 -15614.91 + 1730 2400.3226 -2025.4617 -2025.4617 13759.796 -13759.796 + 1740 2338.2894 -2021.3223 -2021.3223 12772.041 -12772.041 + 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 +Loop time of 0.120018 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 + 1770 2316.9935 -2213.3014 -2213.3014 12528.09 -12528.09 +Loop time of 0.047919 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2019.79140152 -2213.28686383 -2213.3013638 + Force two-norm initial, final = 70.8548 0.428751 + Force max component initial, final = 5.71038 0.0410237 + Final line search alpha, max atom move = 0.0625 0.00256398 + Iterations, force evaluations = 20 41 + +Pair time (%) = 0.665068 (1387.9) +Neigh time (%) = 0.0147457 (30.7721) +Comm time (%) = 0.00361681 (7.54775) +Outpt time (%) = 0.00131845 (2.75142) +Other time (%) = -0.63683 (-1328.97) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 + 1760 2405.7059 -2025.418 -2025.418 15137.764 -15137.764 + 1770 2438.1695 -2027.2755 -2027.2755 15841.015 -15841.015 + 1780 2502.8132 -2031.2851 -2031.2851 14500.989 -14500.989 + 1790 2443.863 -2027.1985 -2027.1985 14965.597 -14965.597 + 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 +Loop time of 0.119102 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 + 1821 2405.2674 -2213.2836 -2213.2836 13129.174 -13129.174 +Loop time of 0.0530119 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.48213691 -2213.26771601 -2213.28363816 + Force two-norm initial, final = 70.4444 0.430263 + Force max component initial, final = 5.80469 0.0500395 + Final line search alpha, max atom move = 0.0625 0.00312747 + Iterations, force evaluations = 21 46 + +Pair time (%) = 0.830931 (1567.44) +Neigh time (%) = 0.0181265 (34.1932) +Comm time (%) = 0.00452518 (8.53617) +Outpt time (%) = 0.00164938 (3.11134) +Other time (%) = -0.80222 (-1513.28) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 + 1810 2435.4157 -2026.2456 -2026.2456 16188.616 -16188.616 + 1820 2550.7144 -2033.613 -2033.613 15129.687 -15129.687 + 1830 2471.3377 -2028.2167 -2028.2167 14861.502 -14861.502 + 1840 2372.2352 -2021.6062 -2021.6062 14417.267 -14417.267 + 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 +Loop time of 0.119377 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 + 1873 2376.2285 -2213.2666 -2213.2666 12928.482 -12928.482 +Loop time of 0.0597179 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2021.74913752 -2213.25478708 -2213.26656047 + Force two-norm initial, final = 69.7667 0.525739 + Force max component initial, final = 5.72779 0.0674755 + Final line search alpha, max atom move = 0.0504634 0.00340504 + Iterations, force evaluations = 23 54 + +Pair time (%) = 1.00436 (1681.84) +Neigh time (%) = 0.0208111 (34.849) +Comm time (%) = 0.00548434 (9.18375) +Outpt time (%) = 0.00199056 (3.33327) +Other time (%) = -0.97293 (-1629.21) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14254 ave 14254 max 14254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14254 +Ave neighs/atom = 27.8943 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 + 1860 2407.6109 -2023.6441 -2023.6441 11287.058 -11287.058 + 1870 2355.5987 -2019.9978 -2019.9978 11705.03 -11705.03 + 1880 2412.2234 -2023.4647 -2023.4647 14028.114 -14028.114 + 1890 2469.2398 -2026.9293 -2026.9293 15514.265 -15514.265 + 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 +Loop time of 0.119716 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 + 1922 2451.8514 -2213.2983 -2213.2983 13457.682 -13457.682 +Loop time of 0.045928 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.54874146 -2213.27793659 -2213.29830868 + Force two-norm initial, final = 70.348 0.511197 + Force max component initial, final = 6.72633 0.0814856 + Final line search alpha, max atom move = 0.067995 0.00554061 + Iterations, force evaluations = 22 38 + +Pair time (%) = 1.16391 (2534.2) +Neigh time (%) = 0.0241888 (52.6667) +Comm time (%) = 0.00631809 (13.7565) +Outpt time (%) = 0.00231814 (5.04734) +Other time (%) = -1.1508 (-2505.67) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 + 1910 2474.6487 -2026.8909 -2026.8909 15097.404 -15097.404 + 1920 2486.8776 -2027.6232 -2027.6232 15112.4 -15112.4 + 1930 2462.5329 -2026.053 -2026.053 16265.725 -16265.725 + 1940 2468.7884 -2026.5977 -2026.5977 16342.063 -16342.063 + 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 +Loop time of 0.119353 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 + 1975 2454.4705 -2210.3201 -2210.3201 13872.834 -13872.834 +Loop time of 0.0563388 on 1 procs for 25 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.89138161 -2210.30231607 -2210.32008705 + Force two-norm initial, final = 68.0079 0.420868 + Force max component initial, final = 5.77343 0.164469 + Final line search alpha, max atom move = 0.0625 0.0102793 + Iterations, force evaluations = 25 47 + +Pair time (%) = 1.33263 (2365.38) +Neigh time (%) = 0.0282278 (50.1037) +Comm time (%) = 0.00725436 (12.8763) +Outpt time (%) = 0.00264716 (4.69865) +Other time (%) = -1.31442 (-2333.06) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14226 ave 14226 max 14226 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14226 +Ave neighs/atom = 27.8395 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 2020 2.9268801e-06 -2213.2818 -2213.2818 -3389.628 3389.628 + 2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 + 2040 3.1566773e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782 + 2050 7.1239418e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933 + 2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796 + 2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838 + 2080 7.117834e-06 -2213.332 -2213.332 -3384.0174 3384.0174 + 2090 1.4015265e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306 + 2100 5.935809e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756 + 2110 3.4097887e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311 + 2120 4.189493e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086 + 2130 1.7180476e-06 -2213.3364 -2213.3364 -3383.497 3383.497 + 2140 7.999364e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439 + 2150 9.7971513e-10 -2213.3372 -2213.3372 -3383.418 3383.418 +Loop time of 0.207414 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33716526 -2213.33716526 + Force two-norm initial, final = 0.377272 0.0163296 + Force max component initial, final = 0.037084 0.001296 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174499 (84.1308) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016315 (0.78659) +Outpt time (%) = 0.00133133 (0.64187) +Other time (%) = 0.029952 (14.4407) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3372 -2213.3372 -3383.418 3383.418 + 2160 2.3031486e-13 -2213.3372 -2213.3372 -3383.418 3383.418 + 2170 2.525488e-12 -2213.3372 -2213.3372 -3383.418 3383.418 + 2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418 + 2190 6.6471187e-11 -2213.3372 -2213.3372 -3383.418 3383.418 + 2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418 + 2210 1.3136501e-09 -2213.3372 -2213.3372 -3383.418 3383.418 + 2220 5.9413545e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182 + 2230 4.5559834e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177 + 2240 7.8102543e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116 + 2250 1.5359732e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037 + 2260 6.0889911e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001 + 2263 2.0369847e-09 -2213.3373 -2213.3373 -3383.4 3383.4 +Loop time of 0.11577 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33716526 -2213.33733501 -2213.33733534 + Force two-norm initial, final = 0.0163296 0.00794995 + Force max component initial, final = 0.001296 0.000626361 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.0994596 (85.9115) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000938177 (0.810381) +Outpt time (%) = 0.000732183 (0.632447) +Other time (%) = 0.0146399 (12.6457) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 1950 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 + 1960 2467.9578 -2026.9423 -2026.9423 15503.375 -15503.375 + 1970 2409.9267 -2023.5373 -2023.5373 14002.928 -14002.928 + 1980 2352.0523 -2020.1461 -2020.1461 11666.254 -11666.254 + 1990 2402.4539 -2023.8795 -2023.8795 11235.638 -11235.638 + 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 +Loop time of 0.118855 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 + 2023 2369.8064 -2213.266 -2213.266 12884.387 -12884.387 +Loop time of 0.0591991 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.12839512 -2213.25510432 -2213.26601158 + Force two-norm initial, final = 69.6885 0.558999 + Force max component initial, final = 5.71921 0.0652361 + Final line search alpha, max atom move = 0.0460811 0.00300615 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.271941 (459.367) +Neigh time (%) = 0.00266933 (4.50908) +Comm time (%) = 0.0018692 (3.15748) +Outpt time (%) = 0.00106049 (1.79139) +Other time (%) = -0.218341 (-368.825) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14254 ave 14254 max 14254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14254 +Ave neighs/atom = 27.8943 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 + 2010 2364.3999 -2022.148 -2022.148 14334.066 -14334.066 + 2020 2461.4242 -2028.9055 -2028.9055 14772.344 -14772.344 + 2030 2538.5128 -2034.478 -2034.478 15027.408 -15027.408 + 2040 2421.285 -2027.3772 -2027.3772 16053.901 -16053.901 + 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 +Loop time of 0.118182 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 + 2070 2388.0324 -2213.2931 -2213.2931 13017.511 -13017.511 +Loop time of 0.0496039 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.87495581 -2213.27597165 -2213.29307589 + Force two-norm initial, final = 70.2281 0.458784 + Force max component initial, final = 5.77591 0.0435487 + Final line search alpha, max atom move = 0.0625 0.00272179 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.434369 (875.674) +Neigh time (%) = 0.00533009 (10.7453) +Comm time (%) = 0.00270891 (5.46108) +Outpt time (%) = 0.00138426 (2.79062) +Other time (%) = -0.394188 (-794.671) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 + 2060 2423.7499 -2028.928 -2028.928 14797.484 -14797.484 + 2070 2477.6452 -2033.2573 -2033.2573 14299.635 -14299.635 + 2080 2408.6175 -2029.5638 -2029.5638 15555.207 -15555.207 + 2090 2372.4039 -2028.0661 -2028.0661 14836.674 -14836.674 + 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 +Loop time of 0.118118 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 + 2120 2282.807 -2213.2156 -2213.2156 12282.723 -12282.723 +Loop time of 0.0510461 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.97276185 -2213.19711006 -2213.21557385 + Force two-norm initial, final = 70.3768 0.533567 + Force max component initial, final = 5.70703 0.043842 + Final line search alpha, max atom move = 0.0625 0.00274013 + Iterations, force evaluations = 20 45 + +Pair time (%) = 0.597414 (1170.34) +Neigh time (%) = 0.00867629 (16.997) +Comm time (%) = 0.00361013 (7.0723) +Outpt time (%) = 0.00171137 (3.35259) +Other time (%) = -0.560366 (-1097.76) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 + 2110 2303.0425 -2024.9919 -2024.9919 12464.857 -12464.857 + 2120 2360.9763 -2029.4016 -2029.4016 13469.132 -13469.132 + 2130 2363.428 -2030.1043 -2030.1043 15280.156 -15280.156 + 2140 2342.1302 -2029.1946 -2029.1946 16537.826 -16537.826 + 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 +Loop time of 0.118056 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 + 2172 2370.913 -2213.2741 -2213.2741 12894.857 -12894.857 +Loop time of 0.0554011 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.53348965 -2213.25302514 -2213.27406396 + Force two-norm initial, final = 69.2835 0.495764 + Force max component initial, final = 6.18767 0.0542698 + Final line search alpha, max atom move = 0.0913083 0.00495528 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.765314 (1381.41) +Neigh time (%) = 0.0113587 (20.5027) +Comm time (%) = 0.00450516 (8.13189) +Outpt time (%) = 0.00204349 (3.68853) +Other time (%) = -0.72782 (-1313.73) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 + 2160 2400.3409 -2033.8995 -2033.8995 15589.868 -15589.868 + 2170 2348.0106 -2030.8573 -2030.8573 16356.67 -16356.67 + 2180 2399.9374 -2034.6691 -2034.6691 16392.913 -16392.913 + 2190 2392.6986 -2034.5821 -2034.5821 14814.071 -14814.071 + 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 +Loop time of 0.118342 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 + 2223 2336.5644 -2213.3242 -2213.3242 12661.654 -12661.654 +Loop time of 0.0524318 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.26024694 -2213.31614498 -2213.32423269 + Force two-norm initial, final = 70.9283 0.258479 + Force max component initial, final = 7.02882 0.0290686 + Final line search alpha, max atom move = 0.0625 0.00181679 + Iterations, force evaluations = 23 46 + +Pair time (%) = 0.929832 (1773.41) +Neigh time (%) = 0.01474 (28.1127) +Comm time (%) = 0.00540709 (10.3126) +Outpt time (%) = 0.00238657 (4.55176) +Other time (%) = -0.899934 (-1716.39) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 + 2210 2363.9784 -2033.4005 -2033.4005 14304.095 -14304.095 + 2220 2380.8813 -2034.8176 -2034.8176 15468.497 -15468.497 + 2230 2334.4264 -2032.0386 -2032.0386 15695.223 -15695.223 + 2240 2300.4389 -2030.0067 -2030.0067 14961.51 -14961.51 + 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 +Loop time of 0.118525 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 + 2274 2320.446 -2213.3097 -2213.3097 12553.201 -12553.201 +Loop time of 0.0591478 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.44077479 -2213.29969082 -2213.30965358 + Force two-norm initial, final = 68.1189 0.544409 + Force max component initial, final = 6.02231 0.0685961 + Final line search alpha, max atom move = 0.0411842 0.00282508 + Iterations, force evaluations = 24 53 + +Pair time (%) = 1.10116 (1861.71) +Neigh time (%) = 0.0180869 (30.5792) +Comm time (%) = 0.00637484 (10.7778) +Outpt time (%) = 0.00272536 (4.60771) +Other time (%) = -1.0692 (-1807.67) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 + 2260 2281.9259 -2028.8832 -2028.8832 15752.238 -15752.238 + 2270 2394.7093 -2036.2025 -2036.2025 15297.619 -15297.619 + 2280 2419.656 -2037.661 -2037.661 14545.965 -14545.965 + 2290 2383.4904 -2035.0994 -2035.0994 15599.399 -15599.399 + 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 +Loop time of 0.119473 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 + 2319 2408.8886 -2213.2667 -2213.2667 13151.43 -13151.43 +Loop time of 0.046108 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.57712767 -2213.24687627 -2213.26670703 + Force two-norm initial, final = 70.4509 0.398542 + Force max component initial, final = 6.75559 0.0464079 + Final line search alpha, max atom move = 0.0481053 0.00223247 + Iterations, force evaluations = 19 41 + +Pair time (%) = 1.26133 (2735.6) +Neigh time (%) = 0.0207987 (45.1086) +Comm time (%) = 0.00720477 (15.6259) +Outpt time (%) = 0.0030632 (6.64354) +Other time (%) = -1.24629 (-2702.98) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 + 2310 2405.8437 -2036.1356 -2036.1356 15011.491 -15011.491 + 2320 2425.8321 -2037.2129 -2037.2129 15359.878 -15359.878 + 2330 2368.616 -2033.1838 -2033.1838 16679.877 -16679.877 + 2340 2275.7419 -2026.7338 -2026.7338 16705.722 -16705.722 + 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 +Loop time of 0.118404 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 + 2374 2286.6615 -2213.3234 -2213.3234 12320.682 -12320.682 +Loop time of 0.0557549 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.94246229 -2213.30179501 -2213.32344573 + Force two-norm initial, final = 70.9346 0.528634 + Force max component initial, final = 5.77336 0.0645651 + Final line search alpha, max atom move = 0.08361 0.00539828 + Iterations, force evaluations = 24 49 + +Pair time (%) = 1.42993 (2564.67) +Neigh time (%) = 0.0234795 (42.1119) +Comm time (%) = 0.0081172 (14.5587) +Outpt time (%) = 0.00339317 (6.08587) +Other time (%) = -1.40916 (-2527.43) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 + 2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344 + 2430 1.2399436e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397 + 2440 2.9841643e-05 -2213.2986 -2213.2986 -3387.701 3387.701 + 2450 4.94033e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832 + 2460 1.4808742e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796 + 2470 3.9709003e-07 -2213.3365 -2213.3365 -3383.496 3383.496 + 2480 5.6174555e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027 + 2490 1.4981041e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383 + 2500 3.2618808e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443 + 2510 2.4926532e-07 -2213.337 -2213.337 -3383.4333 3383.4333 + 2520 6.1449721e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874 + 2527 1.4229395e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825 +Loop time of 0.178833 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33737305 -2213.33737367 + Force two-norm initial, final = 0.377272 0.00613089 + Force max component initial, final = 0.037084 0.000516781 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.156172 (87.3283) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146174 (0.817379) +Outpt time (%) = 0.00113392 (0.634066) +Other time (%) = 0.0200655 (11.2203) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2530 2.3692739e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2540 7.1113803e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2550 6.1063882e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2560 2.8200725e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2570 1.4626876e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826 + 2580 5.6811715e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828 + 2584 1.057777e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831 +Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737367 -2213.33737372 -2213.33737373 + Force two-norm initial, final = 0.00613089 0.00594805 + Force max component initial, final = 0.000516781 0.000498818 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.0509624 (86.5456) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000472546 (0.802488) +Outpt time (%) = 0.000403881 (0.68588) +Other time (%) = 0.00704622 (11.9661) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2350 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 + 2360 2395.299 -2034.9629 -2034.9629 15699.573 -15699.573 + 2370 2438.5648 -2037.0078 -2037.0078 14760.627 -14760.627 + 2380 2420.7931 -2034.9764 -2034.9764 15614.282 -15614.282 + 2390 2314.4768 -2027.0279 -2027.0279 16125.624 -16125.624 + 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 +Loop time of 0.119281 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 + 2420 2359.3582 -2213.2214 -2213.2214 12805.721 -12805.721 +Loop time of 0.0450649 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.91231881 -2213.20523845 -2213.22137127 + Force two-norm initial, final = 68.5631 0.564851 + Force max component initial, final = 6.06292 0.0471012 + Final line search alpha, max atom move = 0.0625 0.00294383 + Iterations, force evaluations = 20 37 + +Pair time (%) = 0.209332 (464.513) +Neigh time (%) = 0.00334406 (7.42054) +Comm time (%) = 0.0012815 (2.84367) +Outpt time (%) = 0.000732183 (1.62473) +Other time (%) = -0.169625 (-376.402) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 + 2410 2342.2827 -2026.5166 -2026.5166 15404.262 -15404.262 + 2420 2382.5378 -2027.7681 -2027.7681 16163.446 -16163.446 + 2430 2438.3767 -2029.9317 -2029.9317 15993.87 -15993.87 + 2440 2426.9856 -2027.6728 -2027.6728 14792.91 -14792.91 + 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 +Loop time of 0.118338 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 + 2473 2401.5475 -2213.3003 -2213.3003 13119.015 -13119.015 +Loop time of 0.0517192 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.55457908 -2213.28937295 -2213.30033868 + Force two-norm initial, final = 71.9936 0.541834 + Force max component initial, final = 7.17566 0.0693126 + Final line search alpha, max atom move = 0.0625 0.00433204 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.373235 (721.658) +Neigh time (%) = 0.00671148 (12.9768) +Comm time (%) = 0.00216556 (4.18714) +Outpt time (%) = 0.00106311 (2.05554) +Other time (%) = -0.331456 (-640.877) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 + 2460 2468.118 -2027.564 -2027.564 15393.761 -15393.761 + 2470 2479.5826 -2027.0538 -2027.0538 17035.138 -17035.138 + 2480 2424.6189 -2022.344 -2022.344 17053.507 -17053.507 + 2490 2478.0671 -2024.9216 -2024.9216 16079.338 -16079.338 + 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 +Loop time of 0.118074 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 + 2524 2448.6081 -2213.2752 -2213.2752 13426.238 -13426.238 +Loop time of 0.0536501 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.16465785 -2213.25972636 -2213.2751594 + Force two-norm initial, final = 70.4487 0.521154 + Force max component initial, final = 6.32576 0.0610667 + Final line search alpha, max atom move = 0.0535503 0.00327014 + Iterations, force evaluations = 24 46 + +Pair time (%) = 0.538805 (1004.29) +Neigh time (%) = 0.0100543 (18.7406) +Comm time (%) = 0.0030508 (5.68648) +Outpt time (%) = 0.00140381 (2.6166) +Other time (%) = -0.499663 (-931.337) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 + 2510 2419.6839 -2019.5788 -2019.5788 17134.22 -17134.22 + 2520 2441.3292 -2020.4113 -2020.4113 15868.184 -15868.184 + 2530 2427.7202 -2018.9948 -2018.9948 13904.575 -13904.575 + 2540 2393.5055 -2016.2936 -2016.2936 12539.454 -12539.454 + 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 +Loop time of 0.118708 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 + 2573 2351.6029 -2213.2797 -2213.2797 12761.366 -12761.366 +Loop time of 0.060082 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2013.09543797 -2213.26625594 -2213.27974746 + Force two-norm initial, final = 71.6772 0.508499 + Force max component initial, final = 5.7552 0.0429461 + Final line search alpha, max atom move = 0.125 0.00536827 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.712013 (1185.07) +Neigh time (%) = 0.0127316 (21.1903) +Comm time (%) = 0.00398016 (6.62455) +Outpt time (%) = 0.00173354 (2.88529) +Other time (%) = -0.670377 (-1115.77) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 + 2560 2446.7302 -2018.9319 -2018.9319 15342.039 -15342.039 + 2570 2449.4004 -2018.6912 -2018.6912 16626.516 -16626.516 + 2580 2547.468 -2024.8695 -2024.8695 14714.628 -14714.628 + 2590 2509.6683 -2022.2435 -2022.2435 15376.083 -15376.083 + 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 +Loop time of 0.118708 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 + 2623 2463.9026 -2213.3012 -2213.3012 13537.908 -13537.908 +Loop time of 0.0597332 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2019.26001831 -2213.2825459 -2213.30120329 + Force two-norm initial, final = 71.1964 0.621621 + Force max component initial, final = 6.1429 0.0583863 + Final line search alpha, max atom move = 0.108326 0.00632478 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.884166 (1480.19) +Neigh time (%) = 0.0160756 (26.9124) +Comm time (%) = 0.0049367 (8.26458) +Outpt time (%) = 0.00206041 (3.44936) +Other time (%) = -0.847505 (-1418.82) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 + 2610 2480.416 -2020.469 -2020.469 17078.938 -17078.938 + 2620 2613.8435 -2029.5461 -2029.5461 15724.611 -15724.611 + 2630 2542.9404 -2025.4049 -2025.4049 15040.348 -15040.348 + 2640 2387.9624 -2015.8865 -2015.8865 14733.46 -14733.46 + 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 +Loop time of 0.119931 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 + 2673 2373.4167 -2213.3171 -2213.3171 12915.21 -12915.21 +Loop time of 0.0547249 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2015.61862595 -2213.30411304 -2213.31710832 + Force two-norm initial, final = 71.1767 0.405312 + Force max component initial, final = 5.79656 0.055302 + Final line search alpha, max atom move = 0.0625 0.00345638 + Iterations, force evaluations = 23 47 + +Pair time (%) = 1.05188 (1922.13) +Neigh time (%) = 0.0200968 (36.7233) +Comm time (%) = 0.00589037 (10.7636) +Outpt time (%) = 0.0023942 (4.37497) +Other time (%) = -1.02554 (-1873.99) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 + 2660 2450.5119 -2021.4083 -2021.4083 12045.631 -12045.631 + 2670 2402.5212 -2019.0102 -2019.0102 11713.128 -11713.128 + 2680 2409.6609 -2020.2761 -2020.2761 13747.184 -13747.184 + 2690 2470.8905 -2025.1855 -2025.1855 14895.557 -14895.557 + 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 +Loop time of 0.119791 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 + 2723 2419.8424 -2213.2557 -2213.2557 13230.277 -13230.277 +Loop time of 0.0535741 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.79560195 -2213.23469415 -2213.25574206 + Force two-norm initial, final = 69.9402 0.489319 + Force max component initial, final = 7.23275 0.0613992 + Final line search alpha, max atom move = 0.11057 0.00678891 + Iterations, force evaluations = 23 47 + +Pair time (%) = 1.21971 (2276.67) +Neigh time (%) = 0.0228014 (42.5605) +Comm time (%) = 0.00677729 (12.6503) +Outpt time (%) = 0.00272226 (5.08131) +Other time (%) = -1.19843 (-2236.97) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 + 2710 2424.9859 -2024.1904 -2024.1904 13957.655 -13957.655 + 2720 2452.9126 -2027.1851 -2027.1851 14298.784 -14298.784 + 2730 2443.6315 -2027.852 -2027.852 15320.632 -15320.632 + 2740 2418.4716 -2027.5687 -2027.5687 15521.918 -15521.918 + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 +Loop time of 0.118788 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2774 2412.7887 -2213.2921 -2213.2921 13184.173 -13184.173 +Loop time of 0.047528 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.63923407 -2213.27737535 -2213.29205334 + Force two-norm initial, final = 67.8626 0.537818 + Force max component initial, final = 5.9159 0.0716169 + Final line search alpha, max atom move = 0.0625 0.00447606 + Iterations, force evaluations = 24 39 + +Pair time (%) = 1.37918 (2901.83) +Neigh time (%) = 0.0268443 (56.4809) +Comm time (%) = 0.00764132 (16.0775) +Outpt time (%) = 0.00305557 (6.42899) +Other time (%) = -1.36919 (-2880.81) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2760 2340.4685 -2025.3124 -2025.3124 12959.615 -12959.615 + 2770 2272.766 -2022.1638 -2022.1638 11704.18 -11704.18 + 2780 2205.7774 -2018.82 -2018.82 12587.813 -12587.813 + 2790 2272.1053 -2023.994 -2023.994 13850.448 -13850.448 + 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 +Loop time of 0.1188 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 + 2820 2367.6808 -2210.2791 -2210.2791 13363.522 -13363.522 +Loop time of 0.0493581 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.94467388 -2210.26025244 -2210.27913224 + Force two-norm initial, final = 66.6779 0.825083 + Force max component initial, final = 5.8678 0.110945 + Final line search alpha, max atom move = 0.0431632 0.00478874 + Iterations, force evaluations = 20 39 + +Pair time (%) = 1.54196 (3124.03) +Neigh time (%) = 0.0295391 (59.8465) +Comm time (%) = 0.00845671 (17.1334) +Outpt time (%) = 0.00338268 (6.85334) +Other time (%) = -1.53398 (-3107.86) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14226 ave 14226 max 14226 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14226 +Ave neighs/atom = 27.8395 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264 + 2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453 + 2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726 + 2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058 + 2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468 + 2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942 + 2930 9.4360846e-06 -2213.332 -2213.332 -3384.0101 3384.0101 + 2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041 + 2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743 + 2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101 + 2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009 + 2980 5.3141648e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678 + 2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724 + 3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 +Loop time of 0.208154 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33724928 -2213.33724928 + Force two-norm initial, final = 0.377272 0.0128535 + Force max component initial, final = 0.037084 0.000961095 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175401 (84.2648) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00164223 (0.788947) +Outpt time (%) = 0.00133729 (0.642452) +Other time (%) = 0.029774 (14.3038) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082 + 3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081 + 3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074 + 3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054 + 3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399 + 3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988 +Loop time of 0.109677 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33724928 -2213.33734856 -2213.33734922 + Force two-norm initial, final = 0.0128535 0.00683845 + Force max component initial, final = 0.000961095 0.000532183 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0928924 (84.6963) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000862598 (0.786489) +Outpt time (%) = 0.000669003 (0.609975) +Other time (%) = 0.0152531 (13.9073) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 + 1560 2432.8567 -2029.5459 -2029.5459 15515.221 -15515.221 + 1570 2445.7821 -2030.9457 -2030.9457 15217.446 -15217.446 + 1580 2351.6223 -2025.2149 -2025.2149 15697.092 -15697.092 + 1590 2464.4216 -2033.0777 -2033.0777 15198.406 -15198.406 + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 +Loop time of 0.119967 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1621 2386.2043 -2213.3006 -2213.3006 13000.257 -13000.257 +Loop time of 0.0486071 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.30721956 -2213.27949176 -2213.30055148 + Force two-norm initial, final = 70.1572 0.56712 + Force max component initial, final = 5.87302 0.0597908 + Final line search alpha, max atom move = 0.0713105 0.00426371 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.255383 (525.403) +Neigh time (%) = 0.00336194 (6.91656) +Comm time (%) = 0.00171733 (3.53308) +Outpt time (%) = 0.00100088 (2.05913) +Other time (%) = -0.212856 (-437.912) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1610 2284.3064 -2021.8551 -2021.8551 16366.272 -16366.272 + 1620 2429.5725 -2031.5719 -2031.5719 15962.735 -15962.735 + 1630 2450.3557 -2033.0559 -2033.0559 16762.545 -16762.545 + 1640 2400.3639 -2029.8965 -2029.8965 16727.129 -16727.129 + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 +Loop time of 0.118906 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 + 1670 2390.0281 -2213.2899 -2213.2899 13028.936 -13028.936 +Loop time of 0.048043 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.32395751 -2213.26864127 -2213.2898737 + Force two-norm initial, final = 70.828 0.437271 + Force max component initial, final = 7.22526 0.0416374 + Final line search alpha, max atom move = 0.0625 0.00260234 + Iterations, force evaluations = 20 40 + +Pair time (%) = 0.416301 (866.517) +Neigh time (%) = 0.00671577 (13.9787) +Comm time (%) = 0.00256252 (5.33381) +Outpt time (%) = 0.00133109 (2.77062) +Other time (%) = -0.378867 (-788.6) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1660 1.903963e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1670 2.0876312e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1680 1.0194705e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1690 5.4829206e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1700 2.1615708e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1710 1.0380727e-06 -2213.2374 -2213.2374 -3395.8737 3395.8737 + 1720 3.9163901e-06 -2213.2391 -2213.2391 -3394.8714 3394.8714 + 1730 1.8245859e-05 -2213.2466 -2213.2466 -3391.2506 3391.2506 + 1740 5.1140656e-05 -2213.267 -2213.267 -3390.7185 3390.7185 + 1750 0.00011025713 -2213.3181 -2213.3181 -3385.937 3385.937 + 1760 7.5081242e-07 -2213.3358 -2213.3358 -3382.9795 3382.9795 + 1770 2.8543842e-07 -2213.3361 -2213.3361 -3384.0556 3384.0556 + 1780 1.0407357e-06 -2213.3367 -2213.3367 -3383.7481 3383.7481 + 1790 4.4975218e-08 -2213.3372 -2213.3372 -3382.7597 3382.7597 + 1800 1.6785065e-08 -2213.3372 -2213.3372 -3383.5911 3383.5911 + 1810 1.1847012e-07 -2213.3373 -2213.3373 -3383.5169 3383.5169 + 1820 1.6834982e-07 -2213.3374 -2213.3374 -3383.7469 3383.7469 + 1824 1.1031129e-08 -2213.3374 -2213.3374 -3383.4561 3383.4561 +Loop time of 0.17471 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33736486 -2213.33736633 + Force two-norm initial, final = 0.469509 0.00607802 + Force max component initial, final = 0.0569166 0.000699856 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.153007 (87.5778) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144482 (0.82698) +Outpt time (%) = 0.00112128 (0.641796) +Other time (%) = 0.0191367 (10.9534) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1824 0 -2213.3374 -2213.3374 -3383.4561 3383.4561 + 1825 2.5873246e-16 -2213.3374 -2213.3374 -3383.4561 3383.4561 +Loop time of 0.00213909 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736633 -2213.33736633 -2213.33736633 + Force two-norm initial, final = 0.00607802 0.00607802 + Force max component initial, final = 0.000699856 0.000699856 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018599 (86.9483) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.746768) +Outpt time (%) = 0 (0) +Other time (%) = 0.000263214 (12.3049) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1650 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1660 2457.8922 -2033.1482 -2033.1482 15143.057 -15143.057 + 1670 2341.7395 -2025.5966 -2025.5966 15576.104 -15576.104 + 1680 2431.5237 -2031.6028 -2031.6028 15055.709 -15055.709 + 1690 2414.3253 -2030.5441 -2030.5441 15320.409 -15320.409 + 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 +Loop time of 0.119928 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 + 1722 2311.3561 -2213.2585 -2213.2585 12484.592 -12484.592 +Loop time of 0.0499082 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.83160551 -2213.24444733 -2213.25854858 + Force two-norm initial, final = 71.6921 0.815971 + Force max component initial, final = 5.92759 0.0815166 + Final line search alpha, max atom move = 0.0384873 0.00313735 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.165594 (331.798) +Neigh time (%) = 0.00334597 (6.70425) +Comm time (%) = 0.000887394 (1.77805) +Outpt time (%) = 0.000329256 (0.659724) +Other time (%) = -0.120249 (-240.94) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 + 1710 2327.1274 -2024.8466 -2024.8466 17787.638 -17787.638 + 1720 2452.1035 -2032.9925 -2032.9925 17327.297 -17327.297 + 1730 2484.627 -2035.0927 -2035.0927 15897.289 -15897.289 + 1740 2443.988 -2032.4698 -2032.4698 15755.857 -15755.857 + 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 +Loop time of 0.118259 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 + 1770 2449.9102 -2213.3036 -2213.3036 13438.278 -13438.278 +Loop time of 0.0469041 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.00034797 -2213.2910209 -2213.30360857 + Force two-norm initial, final = 71.4673 0.485909 + Force max component initial, final = 6.95511 0.043725 + Final line search alpha, max atom move = 0.0625 0.00273281 + Iterations, force evaluations = 20 41 + +Pair time (%) = 0.325403 (693.762) +Neigh time (%) = 0.00605083 (12.9004) +Comm time (%) = 0.00170803 (3.64154) +Outpt time (%) = 0.000656366 (1.39938) +Other time (%) = -0.286914 (-611.703) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14216 ave 14216 max 14216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14216 +Ave neighs/atom = 27.82 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1760 1.9039634e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1770 2.0876371e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1780 1.0194916e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1790 5.4834453e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1800 2.1626292e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1810 1.0401416e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 + 1820 3.9577799e-06 -2213.2391 -2213.2391 -3394.8678 3394.8678 + 1830 1.9123946e-05 -2213.2467 -2213.2467 -3391.212 3391.212 + 1840 4.9699994e-05 -2213.2672 -2213.2672 -3390.6797 3390.6797 + 1850 0.00010493025 -2213.3173 -2213.3173 -3385.7005 3385.7005 + 1860 1.0306269e-06 -2213.3355 -2213.3355 -3382.7925 3382.7925 + 1870 3.6143716e-07 -2213.3359 -2213.3359 -3384.1133 3384.1133 + 1880 1.0673424e-06 -2213.3365 -2213.3365 -3383.6861 3383.6861 + 1890 6.8612814e-08 -2213.3371 -2213.3371 -3382.6491 3382.6491 + 1900 2.4668386e-08 -2213.3371 -2213.3371 -3383.647 3383.647 + 1910 1.5418502e-07 -2213.3372 -2213.3372 -3383.5168 3383.5168 + 1920 7.0967248e-09 -2213.3373 -2213.3373 -3383.2557 3383.2557 + 1929 5.0047043e-08 -2213.3373 -2213.3373 -3383.4237 3383.4237 +Loop time of 0.181162 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33731089 -2213.33731672 + Force two-norm initial, final = 0.469509 0.00928034 + Force max component initial, final = 0.0569166 0.000637617 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.157561 (86.9721) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145698 (0.804239) +Outpt time (%) = 0.00113535 (0.626703) +Other time (%) = 0.0210092 (11.5969) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1929 0 -2213.3373 -2213.3373 -3383.4237 3383.4237 + 1930 6.0319044e-16 -2213.3373 -2213.3373 -3383.4237 3383.4237 +Loop time of 0.00228596 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731672 -2213.33731672 -2213.33731672 + Force two-norm initial, final = 0.00928034 0.00928034 + Force max component initial, final = 0.000637617 0.000637617 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199676 (87.3488) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.646642) +Outpt time (%) = 0 (0) +Other time (%) = 0.00027442 (12.0046) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1750 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 + 1760 2411.7256 -2030.5721 -2030.5721 15298.126 -15298.126 + 1770 2427.4989 -2031.7513 -2031.7513 15007.168 -15007.168 + 1780 2336.4016 -2025.8714 -2025.8714 15508.871 -15508.871 + 1790 2450.5915 -2033.522 -2033.522 15065.026 -15065.026 + 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 +Loop time of 0.120224 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 + 1821 2377.776 -2213.225 -2213.225 12932.656 -12932.656 +Loop time of 0.0477569 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.85780038 -2213.20446898 -2213.22499981 + Force two-norm initial, final = 70.0507 0.766218 + Force max component initial, final = 5.86171 0.0646529 + Final line search alpha, max atom move = 0.125 0.00808161 + Iterations, force evaluations = 21 41 + +Pair time (%) = 0.163896 (343.189) +Neigh time (%) = 0.00335193 (7.01873) +Comm time (%) = 0.000872374 (1.8267) +Outpt time (%) = 0.000339031 (0.70991) +Other time (%) = -0.120703 (-252.744) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 + 1810 2280.5255 -2022.5437 -2022.5437 16310.606 -16310.606 + 1820 2426.5268 -2032.1828 -2032.1828 15956.302 -15956.302 + 1830 2447.9911 -2033.6036 -2033.6036 16773.927 -16773.927 + 1840 2399.4198 -2030.4684 -2030.4684 16731.534 -16731.534 + 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 +Loop time of 0.118837 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 + 1874 2387.8661 -2213.2926 -2213.2926 13011.851 -13011.851 +Loop time of 0.0648201 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.78209659 -2213.28164464 -2213.29255922 + Force two-norm initial, final = 70.8063 0.34231 + Force max component initial, final = 7.2201 0.0293883 + Final line search alpha, max atom move = 0.0625 0.00183677 + Iterations, force evaluations = 24 59 + +Pair time (%) = 0.341204 (526.387) +Neigh time (%) = 0.00669599 (10.3301) +Comm time (%) = 0.00185919 (2.86823) +Outpt time (%) = 0.00067091 (1.03503) +Other time (%) = -0.28561 (-440.62) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1860 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1870 2.0876345e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1880 1.0194825e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1890 5.4832179e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1900 2.1621702e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1910 1.0392416e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736 + 1920 3.9395184e-06 -2213.2391 -2213.2391 -3394.8694 3394.8694 + 1930 1.8703107e-05 -2213.2466 -2213.2466 -3391.2295 3391.2295 + 1940 4.9398308e-05 -2213.267 -2213.267 -3390.6862 3390.6862 + 1950 0.00010702586 -2213.3173 -2213.3173 -3385.8128 3385.8128 + 1960 7.887472e-07 -2213.3357 -2213.3357 -3382.9385 3382.9385 + 1970 2.9907171e-07 -2213.3361 -2213.3361 -3384.0597 3384.0597 + 1980 9.8466038e-07 -2213.3366 -2213.3366 -3383.6888 3383.6888 + 1990 4.5863806e-08 -2213.3371 -2213.3371 -3382.7848 3382.7848 + 2000 1.8974572e-08 -2213.3372 -2213.3372 -3383.6009 3383.6009 + 2010 1.3627621e-07 -2213.3372 -2213.3372 -3383.5114 3383.5114 + 2020 2.2113328e-07 -2213.3374 -2213.3374 -3383.7702 3383.7702 + 2024 1.2684427e-08 -2213.3374 -2213.3374 -3383.4594 3383.4594 +Loop time of 0.173933 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33735748 -2213.33735919 + Force two-norm initial, final = 0.469509 0.00671943 + Force max component initial, final = 0.0569166 0.000749331 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.153194 (88.0764) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142145 (0.817241) +Outpt time (%) = 0.00113487 (0.652477) +Other time (%) = 0.0181828 (10.4539) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2024 0 -2213.3374 -2213.3374 -3383.4594 3383.4594 + 2025 3.1622124e-16 -2213.3374 -2213.3374 -3383.4594 3383.4594 +Loop time of 0.00217009 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735919 -2213.33735919 -2213.33735919 + Force two-norm initial, final = 0.00671943 0.00671943 + Force max component initial, final = 0.000749331 0.000749331 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185919 (85.6735) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.747089) +Outpt time (%) = 0 (0) +Other time (%) = 0.000294685 (13.5794) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 1850 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 + 1860 2447.4823 -2033.5566 -2033.5566 15038.521 -15038.521 + 1870 2331.9073 -2026.0522 -2026.0522 15453.005 -15453.005 + 1880 2421.2482 -2032.052 -2032.052 14935.793 -14935.793 + 1890 2403.9394 -2031.0127 -2031.0127 15217.039 -15217.039 + 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 +Loop time of 0.119853 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 + 1923 2302.8305 -2213.2965 -2213.2965 12429.37 -12429.37 +Loop time of 0.0533531 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.45669049 -2213.27851044 -2213.2964945 + Force two-norm initial, final = 71.575 0.357867 + Force max component initial, final = 5.92584 0.0418036 + Final line search alpha, max atom move = 0.0625 0.00261273 + Iterations, force evaluations = 23 47 + +Pair time (%) = 0.168885 (316.543) +Neigh time (%) = 0.00335002 (6.27896) +Comm time (%) = 0.000916243 (1.71732) +Outpt time (%) = 0.00032711 (0.613105) +Other time (%) = -0.120126 (-225.152) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 + 1910 2320.3279 -2025.6183 -2025.6183 17702.373 -17702.373 + 1920 2445.673 -2033.8041 -2033.8041 17265.969 -17265.969 + 1930 2478.3168 -2035.9067 -2035.9067 15877.618 -15877.618 + 1940 2438.1402 -2033.3005 -2033.3005 15744.474 -15744.474 + 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 +Loop time of 0.118148 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 + 1969 2443.9157 -2213.2225 -2213.2225 13389.436 -13389.436 +Loop time of 0.0456581 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.81119532 -2213.20121213 -2213.2224704 + Force two-norm initial, final = 71.3662 0.501521 + Force max component initial, final = 6.95342 0.0467143 + Final line search alpha, max atom move = 0.0625 0.00291965 + Iterations, force evaluations = 19 39 + +Pair time (%) = 0.326685 (715.503) +Neigh time (%) = 0.00669074 (14.654) +Comm time (%) = 0.00174856 (3.82969) +Outpt time (%) = 0.000663042 (1.45219) +Other time (%) = -0.290129 (-635.438) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1960 1.9039629e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1970 2.0876288e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1980 1.019462e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1990 5.4827107e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 2000 2.1611455e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 2010 1.0372239e-06 -2213.2374 -2213.2374 -3395.8738 3395.8738 + 2020 3.8979393e-06 -2213.2391 -2213.2391 -3394.8729 3394.8729 + 2030 1.7640354e-05 -2213.2465 -2213.2465 -3391.272 3391.272 + 2040 4.7824272e-05 -2213.2664 -2213.2664 -3390.6834 3390.6834 + 2050 0.00011408507 -2213.3174 -2213.3174 -3386.0108 3386.0108 + 2060 5.8304847e-07 -2213.336 -2213.336 -3383.4363 3383.4363 + 2070 2.4811557e-07 -2213.3363 -2213.3363 -3383.8999 3383.8999 + 2080 8.3783012e-07 -2213.3368 -2213.3368 -3383.6359 3383.6359 + 2090 3.6039395e-08 -2213.3372 -2213.3372 -3383.1901 3383.1901 + 2100 1.555992e-08 -2213.3372 -2213.3372 -3383.48 3383.48 + 2110 1.0086457e-07 -2213.3373 -2213.3373 -3383.4487 3383.4487 + 2120 1.4625817e-07 -2213.3374 -2213.3374 -3383.5605 3383.5605 + 2124 2.6194154e-08 -2213.3374 -2213.3374 -3383.4251 3383.4251 +Loop time of 0.174277 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33736928 -2213.33737213 + Force two-norm initial, final = 0.469509 0.00548597 + Force max component initial, final = 0.0569166 0.000492332 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.153204 (87.9083) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140524 (0.806326) +Outpt time (%) = 0.00114179 (0.655157) +Other time (%) = 0.0185261 (10.6303) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2124 0 -2213.3374 -2213.3374 -3383.4251 3383.4251 + 2125 2.107815e-16 -2213.3374 -2213.3374 -3383.4251 3383.4251 +Loop time of 0.00216198 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737213 -2213.33737213 -2213.33737213 + Force two-norm initial, final = 0.00548597 0.00548597 + Force max component initial, final = 0.000492332 0.000492332 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001858 (85.9396) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.782973) +Outpt time (%) = 0 (0) +Other time (%) = 0.000287056 (13.2775) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 1950 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 + 1960 2400.945 -2031.0452 -2031.0452 15191.339 -15191.339 + 1970 2416.7411 -2032.2223 -2032.2223 14880.966 -14880.966 + 1980 2325.9521 -2026.3622 -2026.3622 15377.977 -15377.977 + 1990 2439.574 -2033.9741 -2033.9741 14953.79 -14953.79 + 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 +Loop time of 0.119695 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 + 2022 2369.0808 -2213.3101 -2213.3101 12888.062 -12888.062 +Loop time of 0.053972 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.45917149 -2213.29018291 -2213.31007118 + Force two-norm initial, final = 69.9367 0.57032 + Force max component initial, final = 5.8497 0.058198 + Final line search alpha, max atom move = 0.0304131 0.00176998 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.169344 (313.763) +Neigh time (%) = 0.00335598 (6.218) +Comm time (%) = 0.000915289 (1.69586) +Outpt time (%) = 0.000338316 (0.626836) +Other time (%) = -0.119982 (-222.303) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 + 2010 2274.3731 -2023.3108 -2023.3108 16235.264 -16235.264 + 2020 2420.6003 -2032.9588 -2032.9588 15916.604 -15916.604 + 2030 2442.3604 -2034.3825 -2034.3825 16744.074 -16744.074 + 2040 2394.955 -2031.3011 -2031.3011 16698.837 -16698.837 + 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 +Loop time of 0.118698 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 + 2074 2382.7573 -2213.3054 -2213.3054 12975.89 -12975.89 +Loop time of 0.0628211 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.54371386 -2213.2937659 -2213.30543095 + Force two-norm initial, final = 70.7404 0.444117 + Force max component initial, final = 7.21072 0.041327 + Final line search alpha, max atom move = 0.125 0.00516587 + Iterations, force evaluations = 24 57 + +Pair time (%) = 0.344532 (548.434) +Neigh time (%) = 0.00671005 (10.6812) +Comm time (%) = 0.00187922 (2.99137) +Outpt time (%) = 0.00066638 (1.06076) +Other time (%) = -0.290967 (-463.167) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 2060 1.9039635e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 2070 2.0876381e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 2080 1.019495e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 2090 5.4835292e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 2100 2.1627989e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 2110 1.040477e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734 + 2120 3.9648533e-06 -2213.2391 -2213.2391 -3394.8672 3394.8672 + 2130 1.9340743e-05 -2213.2467 -2213.2467 -3391.2044 3391.2044 + 2140 4.9401663e-05 -2213.2673 -2213.2673 -3390.6728 3390.6728 + 2150 0.00010344079 -2213.317 -2213.317 -3385.6754 3385.6754 + 2160 5.8572071e-07 -2213.336 -2213.336 -3382.8197 3382.8197 + 2170 3.0284212e-07 -2213.3364 -2213.3364 -3383.8484 3383.8484 + 2180 1.0683548e-06 -2213.3369 -2213.3369 -3383.7818 3383.7818 + 2190 2.2235812e-08 -2213.3372 -2213.3372 -3383.7982 3383.7982 + 2200 2.3548547e-08 -2213.3373 -2213.3373 -3383.3297 3383.3297 + 2210 1.1713194e-07 -2213.3374 -2213.3374 -3383.3208 3383.3208 + 2216 7.0211395e-09 -2213.3374 -2213.3374 -3383.4005 3383.4005 +Loop time of 0.166265 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33737631 -2213.33737746 + Force two-norm initial, final = 0.469509 0.00731057 + Force max component initial, final = 0.0569166 0.000908119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.145977 (87.7977) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013721 (0.825248) +Outpt time (%) = 0.00106764 (0.642131) +Other time (%) = 0.0178485 (10.735) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2216 0 -2213.3374 -2213.3374 -3383.4005 3383.4005 + 2217 3.7430736e-16 -2213.3374 -2213.3374 -3383.4005 3383.4005 +Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737746 -2213.33737746 -2213.33737746 + Force two-norm initial, final = 0.00731057 0.00731057 + Force max component initial, final = 0.000908119 0.000908119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018599 (86.958) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.757998) +Outpt time (%) = 0 (0) +Other time (%) = 0.000262737 (12.284) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 + 1660 2430.6218 -2032.0412 -2032.0412 15070.421 -15070.421 + 1670 2503.7159 -2036.9794 -2036.9794 16718.155 -16718.155 + 1680 2342.8833 -2026.5699 -2026.5699 18966.522 -18966.522 + 1690 2340.7096 -2026.6161 -2026.6161 16238.534 -16238.534 + 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 +Loop time of 0.117969 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 + 1723 2421.9806 -2213.3092 -2213.3092 13252.501 -13252.501 +Loop time of 0.0565288 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.11333328 -2213.29060572 -2213.30923978 + Force two-norm initial, final = 68.5168 0.621404 + Force max component initial, final = 6.04335 0.0605262 + Final line search alpha, max atom move = 0.0445273 0.00269507 + Iterations, force evaluations = 23 51 + +Pair time (%) = 0.170827 (302.194) +Neigh time (%) = 0.0026803 (4.74148) +Comm time (%) = 0.000931025 (1.64699) +Outpt time (%) = 0.000323772 (0.572757) +Other time (%) = -0.118233 (-209.156) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 + 1710 2355.2348 -2027.8729 -2027.8729 14714.822 -14714.822 + 1720 2283.5089 -2023.2325 -2023.2325 15290.299 -15290.299 + 1730 2409.3666 -2031.5452 -2031.5452 13833.31 -13833.31 + 1740 2369.0549 -2028.8513 -2028.8513 14264.424 -14264.424 + 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 +Loop time of 0.118458 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 + 1771 2363.7315 -2213.2594 -2213.2594 12826.381 -12826.381 +Loop time of 0.0465422 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.44086333 -2213.24582317 -2213.25937666 + Force two-norm initial, final = 70.3315 0.561186 + Force max component initial, final = 6.79203 0.0997459 + Final line search alpha, max atom move = 0.0625 0.00623412 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.329778 (708.558) +Neigh time (%) = 0.0060463 (12.991) +Comm time (%) = 0.00176811 (3.79895) +Outpt time (%) = 0.000655174 (1.4077) +Other time (%) = -0.291706 (-626.756) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 + 1760 2399.9015 -2030.7188 -2030.7188 14209.171 -14209.171 + 1770 2380.3942 -2029.3034 -2029.3034 15269.807 -15269.807 + 1780 2328.377 -2025.7041 -2025.7041 15644.733 -15644.733 + 1790 2256.2506 -2020.668 -2020.668 15331.131 -15331.131 + 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 +Loop time of 0.118238 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 + 1823 2286.6321 -2213.3003 -2213.3003 12320.041 -12320.041 +Loop time of 0.0522258 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.1911213 -2213.28747089 -2213.30026106 + Force two-norm initial, final = 72.3806 0.454541 + Force max component initial, final = 6.44756 0.0590018 + Final line search alpha, max atom move = 0.0625 0.00368761 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.494059 (946.006) +Neigh time (%) = 0.0093925 (17.9844) +Comm time (%) = 0.00266123 (5.09562) +Outpt time (%) = 0.000982285 (1.88084) +Other time (%) = -0.45487 (-870.967) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 + 1810 2516.1403 -2036.6711 -2036.6711 13992.511 -13992.511 + 1820 2514.444 -2035.9109 -2035.9109 15059.668 -15059.668 + 1830 2374.0916 -2026.1254 -2026.1254 17677.668 -17677.668 + 1840 2387.0208 -2026.4213 -2026.4213 18549.93 -18549.93 + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 +Loop time of 0.119321 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 + 1873 2493.3742 -2213.2857 -2213.2857 13736.047 -13736.047 +Loop time of 0.04983 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.81938242 -2213.27954357 -2213.28569783 + Force two-norm initial, final = 70.2237 0.33614 + Force max component initial, final = 6.57048 0.0352185 + Final line search alpha, max atom move = 0.0625 0.00220116 + Iterations, force evaluations = 23 43 + +Pair time (%) = 0.657042 (1318.57) +Neigh time (%) = 0.0127466 (25.5801) +Comm time (%) = 0.00354171 (7.10759) +Outpt time (%) = 0.0013144 (2.63777) +Other time (%) = -0.624815 (-1253.89) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 1860 1.6514744e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 1870 1.810795e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 1880 8.8430659e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 1890 4.7566178e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 1900 1.8763942e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 1910 9.0332884e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 1920 3.4421539e-06 -2213.2919 -2213.2919 -3385.6608 3385.6608 + 1930 1.6242261e-05 -2213.2984 -2213.2984 -3384.9454 3384.9454 + 1940 3.3232148e-05 -2213.312 -2213.312 -3385.3077 3385.3077 + 1950 3.9947048e-05 -2213.3304 -2213.3304 -3384.3366 3384.3366 + 1960 1.0057623e-06 -2213.3354 -2213.3354 -3383.2017 3383.2017 + 1970 3.84032e-07 -2213.3359 -2213.3359 -3383.6381 3383.6381 + 1980 1.3130622e-06 -2213.3366 -2213.3366 -3383.6664 3383.6664 + 1990 4.3668778e-08 -2213.3371 -2213.3371 -3383.5033 3383.5033 + 2000 2.1392306e-07 -2213.3373 -2213.3373 -3383.3218 3383.3218 + 2010 3.8967906e-08 -2213.3373 -2213.3373 -3383.508 3383.508 + 2020 1.0224324e-07 -2213.3373 -2213.3373 -3383.417 3383.417 +Loop time of 0.172783 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33733952 -2213.33734785 + Force two-norm initial, final = 0.437271 0.00828505 + Force max component initial, final = 0.0416374 0.000614836 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.150541 (87.1274) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143886 (0.832754) +Outpt time (%) = 0.00106788 (0.618045) +Other time (%) = 0.0197349 (11.4218) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2020 0 -2213.3373 -2213.3373 -3383.417 3383.417 + 2021 4.807472e-16 -2213.3373 -2213.3373 -3383.417 3383.417 +Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734785 -2213.33734785 -2213.33734785 + Force two-norm initial, final = 0.00828505 0.00828505 + Force max component initial, final = 0.000614836 0.000614836 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186491 (86.0222) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.835808) +Outpt time (%) = 0 (0) +Other time (%) = 0.00028491 (13.142) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1850 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 + 1860 2270.7687 -2020.4887 -2020.4887 15461.761 -15461.761 + 1870 2350.5295 -2024.8607 -2024.8607 15926.463 -15926.463 + 1880 2410.9378 -2027.805 -2027.805 15633.797 -15633.797 + 1890 2440.0566 -2028.6207 -2028.6207 14640.487 -14640.487 + 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 +Loop time of 0.1183 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 + 1921 2408.1289 -2213.2868 -2213.2868 13148.728 -13148.728 +Loop time of 0.043854 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.41346067 -2213.27627176 -2213.28679873 + Force two-norm initial, final = 70.9215 0.380043 + Force max component initial, final = 6.85083 0.0378064 + Final line search alpha, max atom move = 0.0625 0.0023629 + Iterations, force evaluations = 21 36 + +Pair time (%) = 0.158739 (361.971) +Neigh time (%) = 0.0026691 (6.08632) +Comm time (%) = 0.000801325 (1.82726) +Outpt time (%) = 0.000326633 (0.74482) +Other time (%) = -0.118682 (-270.63) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 + 1910 2417.5931 -2024.9351 -2024.9351 14764.757 -14764.757 + 1920 2465.6038 -2027.0028 -2027.0028 14269.743 -14269.743 + 1930 2337.7412 -2017.5036 -2017.5036 15707.132 -15707.132 + 1940 2413.0799 -2021.4177 -2021.4177 15047.531 -15047.531 + 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 +Loop time of 0.118789 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 + 1972 2488.7165 -2213.3074 -2213.3074 13712.13 -13712.13 +Loop time of 0.050833 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.29976415 -2213.28679156 -2213.30742359 + Force two-norm initial, final = 69.3861 0.415291 + Force max component initial, final = 5.98027 0.0463028 + Final line search alpha, max atom move = 0.0624888 0.00289341 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.322252 (633.942) +Neigh time (%) = 0.00602746 (11.8574) +Comm time (%) = 0.00166035 (3.26628) +Outpt time (%) = 0.000649452 (1.27762) +Other time (%) = -0.279756 (-550.343) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 + 1960 2407.9372 -2018.9818 -2018.9818 16854.634 -16854.634 + 1970 2408.1564 -2018.0652 -2018.0652 19915.811 -19915.811 + 1980 2582.4595 -2028.6739 -2028.6739 17634.398 -17634.398 + 1990 2508.466 -2023.0805 -2023.0805 15503.902 -15503.902 + 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 +Loop time of 0.118843 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 + 2023 2467.7271 -2213.2932 -2213.2932 13559.315 -13559.315 +Loop time of 0.0585849 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2019.8902712 -2213.28280962 -2213.29315571 + Force two-norm initial, final = 72.1032 0.296747 + Force max component initial, final = 7.43328 0.0246198 + Final line search alpha, max atom move = 0.0625 0.00153874 + Iterations, force evaluations = 23 51 + +Pair time (%) = 0.494113 (843.414) +Neigh time (%) = 0.00871444 (14.8749) +Comm time (%) = 0.00259066 (4.42205) +Outpt time (%) = 0.000975847 (1.6657) +Other time (%) = -0.447809 (-764.377) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 + 2010 2483.0184 -2020.5024 -2020.5024 17348.724 -17348.724 + 2020 2531.0778 -2023.3856 -2023.3856 17561.842 -17561.842 + 2030 2544.0955 -2024.1485 -2024.1485 16636.978 -16636.978 + 2040 2362.6485 -2012.2225 -2012.2225 17158.256 -17158.256 + 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 +Loop time of 0.119674 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 + 2072 2448.7392 -2213.2819 -2213.2819 13438.611 -13438.611 +Loop time of 0.0489049 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2017.96328699 -2213.25989865 -2213.28193621 + Force two-norm initial, final = 71.7155 0.689328 + Force max component initial, final = 6.22427 0.0833432 + Final line search alpha, max atom move = 0.0894393 0.00745416 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.656557 (1342.52) +Neigh time (%) = 0.0121086 (24.7594) +Comm time (%) = 0.00344777 (7.04995) +Outpt time (%) = 0.00130582 (2.67012) +Other time (%) = -0.624514 (-1277) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 2060 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 2070 1.8107954e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 2080 8.8430809e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 2090 4.7566553e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 2100 1.8764733e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 2110 9.035146e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 2120 3.4486254e-06 -2213.2919 -2213.2919 -3385.6607 3385.6607 + 2130 1.6853139e-05 -2213.2984 -2213.2984 -3384.943 3384.943 + 2140 3.3503934e-05 -2213.3123 -2213.3123 -3385.3248 3385.3248 + 2150 3.7851313e-05 -2213.3302 -2213.3302 -3384.3261 3384.3261 + 2160 7.3650088e-07 -2213.3352 -2213.3352 -3383.0834 3383.0834 + 2170 4.2785461e-07 -2213.3359 -2213.3359 -3383.7292 3383.7292 + 2180 4.3780825e-08 -2213.3362 -2213.3362 -3383.4019 3383.4019 + 2190 5.7447725e-07 -2213.3365 -2213.3365 -3383.7478 3383.7478 + 2200 1.1762361e-06 -2213.3371 -2213.3371 -3383.4865 3383.4865 + 2210 5.5886645e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 2220 2.139849e-08 -2213.3373 -2213.3373 -3383.4727 3383.4727 + 2227 6.7830416e-08 -2213.3373 -2213.3373 -3383.4138 3383.4138 +Loop time of 0.177604 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33733439 -2213.33734058 + Force two-norm initial, final = 0.437271 0.00937128 + Force max component initial, final = 0.0416374 0.000767416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.155715 (87.6753) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144672 (0.814579) +Outpt time (%) = 0.0011313 (0.636977) +Other time (%) = 0.0193112 (10.8732) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2227 0 -2213.3373 -2213.3373 -3383.4138 3383.4138 + 2228 6.1506944e-16 -2213.3373 -2213.3373 -3383.4138 3383.4138 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734058 -2213.33734058 -2213.33734058 + Force two-norm initial, final = 0.00937128 0.00937128 + Force max component initial, final = 0.000767416 0.000767416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185394 (85.8657) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.684629) +Outpt time (%) = 0 (0) +Other time (%) = 0.000290394 (13.4496) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2050 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 + 2060 2513.7176 -2023.023 -2023.023 15549.54 -15549.54 + 2070 2590.5506 -2028.3913 -2028.3913 17738.176 -17738.176 + 2080 2418.1741 -2017.5269 -2017.5269 20057.628 -20057.628 + 2090 2420.4171 -2018.2826 -2018.2826 16993.657 -16993.657 + 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 +Loop time of 0.118626 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 + 2123 2501.7554 -2213.2799 -2213.2799 13790.261 -13790.261 +Loop time of 0.0560391 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.36661406 -2213.27024908 -2213.27985738 + Force two-norm initial, final = 69.5579 0.578231 + Force max component initial, final = 5.99545 0.051033 + Final line search alpha, max atom move = 0.0625 0.00318956 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.170993 (305.132) +Neigh time (%) = 0.0026865 (4.79398) +Comm time (%) = 0.00091815 (1.63841) +Outpt time (%) = 0.000326157 (0.582016) +Other time (%) = -0.118885 (-212.146) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 + 2110 2425.0494 -2020.2354 -2020.2354 15165.619 -15165.619 + 2120 2347.7674 -2016.147 -2016.147 15790.95 -15790.95 + 2130 2473.8961 -2025.6393 -2025.6393 14288.891 -14288.891 + 2140 2420.7066 -2023.5224 -2023.5224 14731.117 -14731.117 + 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 +Loop time of 0.118952 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 + 2171 2407.9984 -2213.2883 -2213.2883 13151.927 -13151.927 +Loop time of 0.043061 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.27963711 -2213.26702276 -2213.28828253 + Force two-norm initial, final = 70.9817 0.374168 + Force max component initial, final = 6.84558 0.0326368 + Final line search alpha, max atom move = 0.0600734 0.0019606 + Iterations, force evaluations = 21 35 + +Pair time (%) = 0.327042 (759.485) +Neigh time (%) = 0.00604248 (14.0324) +Comm time (%) = 0.00171661 (3.98647) +Outpt time (%) = 0.000656366 (1.52427) +Other time (%) = -0.292396 (-679.028) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 + 2160 2434.9781 -2027.8644 -2027.8644 14512.448 -14512.448 + 2170 2399.7024 -2027.5185 -2027.5185 15425.932 -15425.932 + 2180 2335.592 -2025.2829 -2025.2829 15687.33 -15687.33 + 2190 2252.0894 -2021.5926 -2021.5926 15155.682 -15155.682 + 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 +Loop time of 0.117961 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 + 2223 2262.3784 -2213.2917 -2213.2917 12162.199 -12162.199 +Loop time of 0.0537269 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.74855856 -2213.28080353 -2213.29166462 + Force two-norm initial, final = 72.0617 0.365129 + Force max component initial, final = 6.42505 0.0756744 + Final line search alpha, max atom move = 0.0572181 0.00432995 + Iterations, force evaluations = 23 47 + +Pair time (%) = 0.492582 (916.826) +Neigh time (%) = 0.00938153 (17.4615) +Comm time (%) = 0.00261593 (4.86894) +Outpt time (%) = 0.000979662 (1.82341) +Other time (%) = -0.451832 (-840.979) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 + 2210 2471.6793 -2038.8416 -2038.8416 13618.169 -13618.169 + 2220 2462.6351 -2039.4697 -2039.4697 14551.187 -14551.187 + 2230 2317.4128 -2030.9418 -2030.9418 17048.896 -17048.896 + 2240 2320.8577 -2031.9339 -2031.9339 17924.694 -17924.694 + 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 +Loop time of 0.118159 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 + 2273 2421.3123 -2213.2572 -2213.2572 13254.153 -13254.153 +Loop time of 0.0560269 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2039.13174945 -2213.23605626 -2213.25716335 + Force two-norm initial, final = 69.1741 0.748959 + Force max component initial, final = 6.45914 0.0606848 + Final line search alpha, max atom move = 0.117343 0.00712093 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.661226 (1180.19) +Neigh time (%) = 0.0120616 (21.5282) +Comm time (%) = 0.00352454 (6.2908) +Outpt time (%) = 0.00130534 (2.32985) +Other time (%) = -0.62209 (-1110.34) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 2260 1.6514739e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 2270 1.8107868e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 2280 8.8427746e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 2290 4.7558957e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 2300 1.8749411e-07 -2213.29 -2213.29 -3385.9212 3385.9212 + 2310 9.0051754e-07 -2213.2904 -2213.2904 -3385.8614 3385.8614 + 2320 3.3885449e-06 -2213.2919 -2213.2919 -3385.6619 3385.6619 + 2330 1.5445736e-05 -2213.2982 -2213.2982 -3384.9544 3384.9544 + 2340 4.0502931e-05 -2213.3125 -2213.3125 -3385.3593 3385.3593 + 2350 3.8868318e-05 -2213.3305 -2213.3305 -3384.4244 3384.4244 + 2360 1.0807153e-06 -2213.3353 -2213.3353 -3383.1417 3383.1417 + 2370 4.1861127e-07 -2213.3358 -2213.3358 -3383.6133 3383.6133 + 2380 1.5104318e-06 -2213.3366 -2213.3366 -3383.6956 3383.6956 + 2390 5.1799448e-08 -2213.3371 -2213.3371 -3383.515 3383.515 + 2400 2.321406e-07 -2213.3373 -2213.3373 -3383.2925 3383.2925 + 2410 3.8792917e-08 -2213.3373 -2213.3373 -3383.5183 3383.5183 + 2420 9.4028482e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 +Loop time of 0.170925 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33734251 -2213.33735091 + Force two-norm initial, final = 0.437271 0.00827041 + Force max component initial, final = 0.0416374 0.000668958 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.149779 (87.6283) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141478 (0.827717) +Outpt time (%) = 0.00105548 (0.61751) +Other time (%) = 0.018676 (10.9264) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2420 0 -2213.3374 -2213.3374 -3383.3984 3383.3984 + 2421 4.7904989e-16 -2213.3374 -2213.3374 -3383.3984 3383.3984 +Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735091 -2213.33735091 -2213.33735091 + Force two-norm initial, final = 0.00827041 0.00827041 + Force max component initial, final = 0.000668958 0.000668958 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (85.6702) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.749559) +Outpt time (%) = 0 (0) +Other time (%) = 0.000293732 (13.5802) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2250 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 + 2260 2228.8767 -2021.8781 -2021.8781 14947.646 -14947.646 + 2270 2299.6764 -2026.6418 -2026.6418 15232.979 -15232.979 + 2280 2350.547 -2029.9561 -2029.9561 14837.757 -14837.757 + 2290 2371.7972 -2031.26 -2031.26 13827.385 -13827.385 + 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 +Loop time of 0.11786 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 + 2322 2340.7779 -2213.2915 -2213.2915 12696.132 -12696.132 +Loop time of 0.049098 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.08713515 -2213.27357845 -2213.29152666 + Force two-norm initial, final = 70.0608 0.813473 + Force max component initial, final = 6.75232 0.140109 + Final line search alpha, max atom move = 0.125 0.0175137 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.163426 (332.856) +Neigh time (%) = 0.00266981 (5.43772) +Comm time (%) = 0.000860453 (1.75252) +Outpt time (%) = 0.000328064 (0.668182) +Other time (%) = -0.118186 (-240.714) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 + 2310 2351.1074 -2029.5919 -2029.5919 14019.412 -14019.412 + 2320 2397.5442 -2032.4514 -2032.4514 13743.805 -13743.805 + 2330 2279.539 -2024.4271 -2024.4271 15347.71 -15347.71 + 2340 2357.1561 -2029.2415 -2029.2415 14883.37 -14883.37 + 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 +Loop time of 0.118302 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 + 2371 2425.5427 -2213.2892 -2213.2892 13273.248 -13273.248 +Loop time of 0.0485101 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.37358604 -2213.27018607 -2213.28919255 + Force two-norm initial, final = 68.5352 0.457517 + Force max component initial, final = 6.12881 0.0488174 + Final line search alpha, max atom move = 0.0578696 0.00282505 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.324154 (668.22) +Neigh time (%) = 0.00603843 (12.4478) +Comm time (%) = 0.00171208 (3.52934) +Outpt time (%) = 0.000653982 (1.34814) +Other time (%) = -0.284049 (-585.545) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 + 2360 2347.643 -2027.8913 -2027.8913 16409.17 -16409.17 + 2370 2352.0248 -2027.7949 -2027.7949 19025.546 -19025.546 + 2380 2511.9058 -2037.9356 -2037.9356 16776.904 -16776.904 + 2390 2439.2151 -2032.8167 -2032.8167 15185.361 -15185.361 + 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 +Loop time of 0.117843 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 + 2421 2394.9641 -2213.2951 -2213.2951 13059.328 -13059.328 +Loop time of 0.051265 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.66378181 -2213.2791954 -2213.29514893 + Force two-norm initial, final = 70.8668 0.364617 + Force max component initial, final = 7.18103 0.0347445 + Final line search alpha, max atom move = 0.0527586 0.00183307 + Iterations, force evaluations = 21 44 + +Pair time (%) = 0.487854 (951.631) +Neigh time (%) = 0.0087204 (17.0104) +Comm time (%) = 0.00256515 (5.0037) +Outpt time (%) = 0.000985146 (1.92167) +Other time (%) = -0.448859 (-875.567) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 + 2410 2400.3057 -2029.7809 -2029.7809 16872.017 -16872.017 + 2420 2443.4629 -2032.393 -2032.393 16677.123 -16677.123 + 2430 2421.1398 -2030.7338 -2030.7338 15843.492 -15843.492 + 2440 2281.2448 -2021.3145 -2021.3145 16295.602 -16295.602 + 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 +Loop time of 0.118882 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 + 2474 2382.7685 -2213.3278 -2213.3278 12980.592 -12980.592 +Loop time of 0.061084 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.71906284 -2213.31585436 -2213.327815 + Force two-norm initial, final = 70.1037 0.222772 + Force max component initial, final = 5.81878 0.0222752 + Final line search alpha, max atom move = 0.0609902 0.00135857 + Iterations, force evaluations = 24 56 + +Pair time (%) = 0.661491 (1082.92) +Neigh time (%) = 0.0120816 (19.7787) +Comm time (%) = 0.00352526 (5.77116) +Outpt time (%) = 0.00132322 (2.16623) +Other time (%) = -0.617337 (-1010.64) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 2460 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 2470 1.8107958e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 2480 8.8430957e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 2490 4.7566919e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 2500 1.8765452e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 2510 9.0363815e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 2520 3.4496248e-06 -2213.2919 -2213.2919 -3385.6606 3385.6606 + 2530 1.6637679e-05 -2213.2984 -2213.2984 -3384.9434 3384.9434 + 2540 3.4499782e-05 -2213.3122 -2213.3122 -3385.3241 3385.3241 + 2550 3.780716e-05 -2213.3303 -2213.3303 -3384.3312 3384.3312 + 2560 7.881317e-07 -2213.3351 -2213.3351 -3383.0223 3383.0223 + 2570 4.553405e-07 -2213.3358 -2213.3358 -3383.7501 3383.7501 + 2580 4.6464939e-08 -2213.3361 -2213.3361 -3383.3812 3383.3812 + 2590 5.9301826e-07 -2213.3364 -2213.3364 -3383.7727 3383.7727 + 2600 1.251791e-06 -2213.3371 -2213.3371 -3383.4815 3383.4815 + 2610 5.9861615e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925 + 2620 2.268224e-08 -2213.3373 -2213.3373 -3383.476 3383.476 + 2627 6.8178137e-08 -2213.3373 -2213.3373 -3383.4147 3383.4147 +Loop time of 0.177712 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33733377 -2213.33734006 + Force two-norm initial, final = 0.437271 0.00946336 + Force max component initial, final = 0.0416374 0.00078524 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.155873 (87.7111) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145364 (0.817974) +Outpt time (%) = 0.00111914 (0.629748) +Other time (%) = 0.0192661 (10.8412) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2627 0 -2213.3373 -2213.3373 -3383.4147 3383.4147 + 2628 6.2721556e-16 -2213.3373 -2213.3373 -3383.4147 3383.4147 +Loop time of 0.00216198 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734006 -2213.33734006 -2213.33734006 + Force two-norm initial, final = 0.00946336 0.00946336 + Force max component initial, final = 0.00078524 0.00078524 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (85.708) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.74989) +Outpt time (%) = 0 (0) +Other time (%) = 0.000292778 (13.5421) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 + 1860 2501.4359 -2033.0234 -2033.0234 18546.174 -18546.174 + 1870 2466.4532 -2030.5145 -2030.5145 17655.794 -17655.794 + 1880 2428.2949 -2027.8779 -2027.8779 17848.81 -17848.81 + 1890 2414.5403 -2026.8905 -2026.8905 16478.341 -16478.341 + 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 +Loop time of 0.118683 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 + 1921 2382.8059 -2213.2909 -2213.2909 12986.098 -12986.098 +Loop time of 0.0449159 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.71942671 -2213.26942076 -2213.29085042 + Force two-norm initial, final = 72.7213 0.634624 + Force max component initial, final = 7.21326 0.0491995 + Final line search alpha, max atom move = 0.0841345 0.00413937 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.159423 (354.937) +Neigh time (%) = 0.00336385 (7.48921) +Comm time (%) = 0.000853062 (1.89924) +Outpt time (%) = 0.000326157 (0.726149) +Other time (%) = -0.119051 (-265.052) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 + 1910 2358.7907 -2023.0305 -2023.0305 16699.339 -16699.339 + 1920 2382.6491 -2024.4256 -2024.4256 17113.321 -17113.321 + 1930 2494.554 -2031.6047 -2031.6047 16284.273 -16284.273 + 1940 2423.2758 -2026.7366 -2026.7366 16645.58 -16645.58 + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 +Loop time of 0.119481 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 + 1974 2446.6188 -2213.3077 -2213.3077 13417.284 -13417.284 +Loop time of 0.0582349 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.17821391 -2213.29674559 -2213.30773729 + Force two-norm initial, final = 70.741 0.333398 + Force max component initial, final = 6.24104 0.0311417 + Final line search alpha, max atom move = 0.0625 0.00194635 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.330188 (566.993) +Neigh time (%) = 0.0073638 (12.645) +Comm time (%) = 0.00182819 (3.13934) +Outpt time (%) = 0.00065136 (1.1185) +Other time (%) = -0.281796 (-483.896) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1960 9.7591058e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1970 1.0700446e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1980 5.2252489e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1990 2.8096971e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2000 1.1068775e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2010 5.2969719e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2020 1.9775387e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2030 9.1646259e-06 -2213.2905 -2213.2905 -3388.4293 3388.4293 + 2040 2.475049e-05 -2213.3005 -2213.3005 -3387.1685 3387.1685 + 2050 5.3664445e-05 -2213.3266 -2213.3266 -3384.5093 3384.5093 + 2060 9.0964605e-07 -2213.3368 -2213.3368 -3383.537 3383.537 + 2070 1.1932082e-07 -2213.3371 -2213.3371 -3383.4814 3383.4814 + 2080 3.348265e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 + 2090 2.100811e-08 -2213.3373 -2213.3373 -3383.402 3383.402 + 2100 4.7031007e-08 -2213.3373 -2213.3373 -3383.4303 3383.4303 + 2110 1.0890329e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2120 3.0102167e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 2125 1.1970639e-09 -2213.3374 -2213.3374 -3383.3885 3383.3885 +Loop time of 0.175844 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33737535 -2213.3373756 + Force two-norm initial, final = 0.33614 0.00454033 + Force max component initial, final = 0.0352185 0.000408026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.154189 (87.6849) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014174 (0.806055) +Outpt time (%) = 0.00112414 (0.639285) +Other time (%) = 0.0191138 (10.8697) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2125 0 -2213.3374 -2213.3374 -3383.3885 3383.3885 + 2126 1.4437815e-16 -2213.3374 -2213.3374 -3383.3885 3383.3885 +Loop time of 0.00217485 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373756 -2213.3373756 -2213.3373756 + Force two-norm initial, final = 0.00454033 0.00454033 + Force max component initial, final = 0.000408026 0.000408026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (85.1568) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.767376) +Outpt time (%) = 0 (0) +Other time (%) = 0.000306129 (14.0759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 1950 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 + 1960 2417.0626 -2026.8607 -2026.8607 16500.922 -16500.922 + 1970 2432.2276 -2027.7306 -2027.7306 17899.102 -17899.102 + 1980 2471.9489 -2030.2506 -2030.2506 17725.564 -17725.564 + 1990 2508.4945 -2032.6455 -2032.6455 18629.984 -18629.984 + 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 +Loop time of 0.118455 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 + 2023 2501.0001 -2213.2345 -2213.2345 13782.867 -13782.867 +Loop time of 0.0555191 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.29525826 -2213.21496155 -2213.23453744 + Force two-norm initial, final = 70.3198 0.426903 + Force max component initial, final = 6.57974 0.0424996 + Final line search alpha, max atom move = 0.0625 0.00265623 + Iterations, force evaluations = 23 49 + +Pair time (%) = 0.169631 (305.536) +Neigh time (%) = 0.0033505 (6.03485) +Comm time (%) = 0.000931263 (1.67737) +Outpt time (%) = 0.000329018 (0.592621) +Other time (%) = -0.118722 (-213.841) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 + 2010 2396.784 -2025.7074 -2025.7074 18654.603 -18654.603 + 2020 2384.2181 -2025.2207 -2025.2207 17786.46 -17786.46 + 2030 2524.9259 -2034.9141 -2034.9141 15140.187 -15140.187 + 2040 2526.4583 -2035.6677 -2035.6677 14050.609 -14050.609 + 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 +Loop time of 0.119474 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 + 2074 2293.4626 -2213.279 -2213.279 12367.745 -12367.745 +Loop time of 0.055161 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2021.10781655 -2213.26618526 -2213.2789707 + Force two-norm initial, final = 72.5187 0.56781 + Force max component initial, final = 6.46166 0.0625 + Final line search alpha, max atom move = 0.125 0.00781249 + Iterations, force evaluations = 24 48 + +Pair time (%) = 0.337313 (611.507) +Neigh time (%) = 0.00736856 (13.3583) +Comm time (%) = 0.00186682 (3.38431) +Outpt time (%) = 0.000662088 (1.20028) +Other time (%) = -0.29205 (-529.45) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2060 9.7591072e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2070 1.0700468e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2080 5.2253295e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2090 2.8098969e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2100 1.1072798e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2110 5.3047624e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2120 1.9925924e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2130 9.4007194e-06 -2213.2905 -2213.2905 -3388.4254 3388.4254 + 2140 2.3608322e-05 -2213.3004 -2213.3004 -3387.1814 3387.1814 + 2150 5.1960533e-05 -2213.326 -2213.326 -3384.574 3384.574 + 2160 8.8209228e-07 -2213.3365 -2213.3365 -3383.6208 3383.6208 + 2170 2.0792121e-07 -2213.3366 -2213.3366 -3383.5166 3383.5166 + 2180 4.6544827e-07 -2213.3369 -2213.3369 -3383.4631 3383.4631 + 2190 3.4944123e-08 -2213.3372 -2213.3372 -3383.4529 3383.4529 + 2200 1.3267667e-08 -2213.3372 -2213.3372 -3383.3972 3383.3972 + 2210 1.0173827e-07 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2220 3.0860472e-09 -2213.3373 -2213.3373 -3383.421 3383.421 + 2230 4.3095579e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 + 2236 5.0490399e-09 -2213.3373 -2213.3373 -3383.3984 3383.3984 +Loop time of 0.190584 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33733738 -2213.33733817 + Force two-norm initial, final = 0.33614 0.00771865 + Force max component initial, final = 0.0352185 0.000466558 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.165058 (86.6064) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0015378 (0.806888) +Outpt time (%) = 0.00120139 (0.630374) +Other time (%) = 0.0227869 (11.9563) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2236 0 -2213.3373 -2213.3373 -3383.3984 3383.3984 + 2237 4.1726255e-16 -2213.3373 -2213.3373 -3383.3984 3383.3984 +Loop time of 0.0022192 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733817 -2213.33733817 -2213.33733817 + Force two-norm initial, final = 0.00771865 0.00771865 + Force max component initial, final = 0.000466558 0.000466558 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187397 (84.4435) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.676837) +Outpt time (%) = 0 (0) +Other time (%) = 0.00033021 (14.8797) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2050 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 + 2060 2493.7953 -2032.8105 -2032.8105 18502.366 -18502.366 + 2070 2449.4684 -2031.0813 -2031.0813 17452.788 -17452.788 + 2080 2402.2049 -2029.2681 -2029.2681 17519.373 -17519.373 + 2090 2378.2418 -2029.0335 -2029.0335 16064.361 -16064.361 + 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 +Loop time of 0.118926 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 + 2121 2339.2013 -2213.2806 -2213.2806 12678.977 -12678.977 +Loop time of 0.047719 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.76507757 -2213.26713445 -2213.28063829 + Force two-norm initial, final = 72.1305 0.602911 + Force max component initial, final = 7.12205 0.0556615 + Final line search alpha, max atom move = 0.0413614 0.00230224 + Iterations, force evaluations = 21 41 + +Pair time (%) = 0.162448 (340.426) +Neigh time (%) = 0.00336504 (7.05178) +Comm time (%) = 0.0008564 (1.79467) +Outpt time (%) = 0.000340939 (0.714471) +Other time (%) = -0.119291 (-249.987) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 + 2110 2309.929 -2027.0479 -2027.0479 16121.057 -16121.057 + 2120 2327.3796 -2029.2652 -2029.2652 16570.154 -16570.154 + 2130 2430.8009 -2037.104 -2037.104 15728.472 -15728.472 + 2140 2359.1407 -2033.3584 -2033.3584 16137.95 -16137.95 + 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 +Loop time of 0.119077 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 + 2171 2373.9704 -2213.2611 -2213.2611 12906.321 -12906.321 +Loop time of 0.0483942 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2035.26964524 -2213.24250499 -2213.26108707 + Force two-norm initial, final = 69.6603 0.745371 + Force max component initial, final = 6.06402 0.0730043 + Final line search alpha, max atom move = 0.125 0.00912554 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.323155 (667.755) +Neigh time (%) = 0.00737119 (15.2315) +Comm time (%) = 0.00174856 (3.61316) +Outpt time (%) = 0.000667334 (1.37895) +Other time (%) = -0.284548 (-587.979) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2160 9.7591088e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2170 1.0700492e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2180 5.2254154e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2190 2.8101101e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2200 1.1077098e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2210 5.3131739e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2220 2.0096413e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2230 9.7971457e-06 -2213.2906 -2213.2906 -3388.4197 3388.4197 + 2240 2.330928e-05 -2213.3005 -2213.3005 -3387.1724 3387.1724 + 2250 4.9164733e-05 -2213.3256 -2213.3256 -3384.6229 3384.6229 + 2260 1.4707807e-06 -2213.3365 -2213.3365 -3383.6067 3383.6067 + 2270 1.8020945e-07 -2213.3369 -2213.3369 -3383.4982 3383.4982 + 2280 3.9309068e-07 -2213.3371 -2213.3371 -3383.4114 3383.4114 + 2290 4.8076736e-08 -2213.3373 -2213.3373 -3383.4184 3383.4184 + 2300 1.1771866e-08 -2213.3373 -2213.3373 -3383.3968 3383.3968 + 2310 6.7084674e-08 -2213.3373 -2213.3373 -3383.3967 3383.3967 + 2320 3.6714134e-09 -2213.3374 -2213.3374 -3383.4123 3383.4123 + 2330 1.5694725e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 2333 3.4758529e-09 -2213.3374 -2213.3374 -3383.4019 3383.4019 +Loop time of 0.185609 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33735699 -2213.33735734 + Force two-norm initial, final = 0.33614 0.00636252 + Force max component initial, final = 0.0352185 0.000826625 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.161254 (86.8781) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00149751 (0.806807) +Outpt time (%) = 0.00120616 (0.649839) +Other time (%) = 0.0216517 (11.6652) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2333 0 -2213.3374 -2213.3374 -3383.4019 3383.4019 + 2334 2.8352044e-16 -2213.3374 -2213.3374 -3383.4019 3383.4019 +Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735734 -2213.33735734 -2213.33735734 + Force two-norm initial, final = 0.00636252 0.00636252 + Force max component initial, final = 0.000826625 0.000826625 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (85.4284) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.681843) +Outpt time (%) = 0 (0) +Other time (%) = 0.000301123 (13.8898) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2150 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 + 2160 2351.0113 -2029.3655 -2029.3655 15819.391 -15819.391 + 2170 2362.4527 -2030.8553 -2030.8553 16998.993 -16998.993 + 2180 2396.6316 -2033.7905 -2033.7905 16772.06 -16772.06 + 2190 2427.7882 -2036.5176 -2036.5176 17726.256 -17726.256 + 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 +Loop time of 0.117447 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 + 2224 2429.5055 -2213.3231 -2213.3231 13302.016 -13302.016 +Loop time of 0.0589201 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2037.33571368 -2213.30796556 -2213.32310248 + Force two-norm initial, final = 69.414 0.339278 + Force max component initial, final = 6.49344 0.0317954 + Final line search alpha, max atom move = 0.0625 0.00198721 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.172611 (292.958) +Neigh time (%) = 0.0026679 (4.528) +Comm time (%) = 0.000948668 (1.61009) +Outpt time (%) = 0.000326395 (0.553962) +Other time (%) = -0.117634 (-199.65) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 + 2210 2339.2443 -2032.0794 -2032.0794 18003.512 -18003.512 + 2220 2327.1549 -2031.8891 -2031.8891 17291.429 -17291.429 + 2230 2467.4463 -2041.6984 -2041.6984 14868.576 -14868.576 + 2240 2466.7438 -2042.304 -2042.304 13801.24 -13801.24 + 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 +Loop time of 0.117587 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 + 2273 2239.3511 -2213.3202 -2213.3202 11987.029 -11987.029 +Loop time of 0.051671 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.95517292 -2213.31031716 -2213.32015715 + Force two-norm initial, final = 71.5879 0.294714 + Force max component initial, final = 6.37104 0.0683941 + Final line search alpha, max atom move = 0.0554122 0.00378987 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.335734 (649.752) +Neigh time (%) = 0.006006 (11.6235) +Comm time (%) = 0.00184083 (3.5626) +Outpt time (%) = 0.000655651 (1.2689) +Other time (%) = -0.292565 (-566.207) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2260 9.7591066e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2270 1.0700458e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2280 5.2252921e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2290 2.8098043e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2300 1.1070945e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2310 5.3012739e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2320 1.9867559e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2330 9.4999943e-06 -2213.2905 -2213.2905 -3388.4251 3388.4251 + 2340 2.4916442e-05 -2213.3007 -2213.3007 -3387.1469 3387.1469 + 2350 5.0778982e-05 -2213.3263 -2213.3263 -3384.5438 3384.5438 + 2360 1.0560124e-06 -2213.3367 -2213.3367 -3383.5788 3383.5788 + 2370 1.3637322e-07 -2213.337 -2213.337 -3383.4919 3383.4919 + 2380 3.8926155e-07 -2213.3372 -2213.3372 -3383.4086 3383.4086 + 2390 5.4537698e-08 -2213.3373 -2213.3373 -3383.409 3383.409 + 2400 9.9259129e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959 + 2410 5.4193817e-08 -2213.3373 -2213.3373 -3383.3961 3383.3961 + 2420 3.9789692e-09 -2213.3374 -2213.3374 -3383.4074 3383.4074 + 2421 5.1601051e-09 -2213.3374 -2213.3374 -3383.4024 3383.4024 +Loop time of 0.170142 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33736697 -2213.33736754 + Force two-norm initial, final = 0.33614 0.00586663 + Force max component initial, final = 0.0352185 0.00106919 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150748 (88.6012) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139427 (0.819475) +Outpt time (%) = 0.00114632 (0.67374) +Other time (%) = 0.0168536 (9.90558) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2421 0 -2213.3374 -2213.3374 -3383.4024 3383.4024 + 2422 2.4104833e-16 -2213.3374 -2213.3374 -3383.4024 3383.4024 +Loop time of 0.00213099 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736754 -2213.33736754 -2213.33736754 + Force two-norm initial, final = 0.00586663 0.00586663 + Force max component initial, final = 0.00106919 0.00106919 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185275 (86.9434) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.794361) +Outpt time (%) = 0 (0) +Other time (%) = 0.000261307 (12.2623) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2250 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 + 2260 2410.3928 -2036.7187 -2036.7187 17575.118 -17575.118 + 2270 2370.9764 -2034.7796 -2034.7796 16458.308 -16458.308 + 2280 2329.179 -2032.6398 -2032.6398 16576.344 -16576.344 + 2290 2308.7212 -2031.8269 -2031.8269 15349.037 -15349.037 + 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 +Loop time of 0.117484 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 + 2323 2292.2723 -2213.2869 -2213.2869 12374.582 -12374.582 +Loop time of 0.054719 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.16331412 -2213.26738146 -2213.28689104 + Force two-norm initial, final = 71.4767 0.669929 + Force max component initial, final = 7.02007 0.0831658 + Final line search alpha, max atom move = 0.125 0.0103957 + Iterations, force evaluations = 23 49 + +Pair time (%) = 0.168573 (308.071) +Neigh time (%) = 0.0026741 (4.88698) +Comm time (%) = 0.000908136 (1.65964) +Outpt time (%) = 0.000326157 (0.596058) +Other time (%) = -0.117763 (-215.213) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 + 2310 2286.6887 -2031.0963 -2031.0963 15777.628 -15777.628 + 2320 2310.4099 -2032.8215 -2032.8215 16551.448 -16551.448 + 2330 2420.8721 -2040.198 -2040.198 15870.37 -15870.37 + 2340 2360.5222 -2036.2852 -2036.2852 16422.415 -16422.415 + 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 +Loop time of 0.118768 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 + 2372 2374.879 -2213.2843 -2213.2843 12916.8 -12916.8 +Loop time of 0.0499799 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2037.30402277 -2213.26324141 -2213.28432503 + Force two-norm initial, final = 69.5028 0.50825 + Force max component initial, final = 5.94291 0.0632063 + Final line search alpha, max atom move = 0.0593964 0.00375423 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.330543 (661.351) +Neigh time (%) = 0.00667906 (13.3635) +Comm time (%) = 0.00180078 (3.603) +Outpt time (%) = 0.000652313 (1.30515) +Other time (%) = -0.289695 (-579.622) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2360 9.7591055e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2370 1.0700441e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2380 5.2252328e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2390 2.8096572e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2400 1.1067974e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2410 5.295434e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2420 1.9746743e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 + 2430 9.1286823e-06 -2213.2905 -2213.2905 -3388.4299 3388.4299 + 2440 2.5000365e-05 -2213.3006 -2213.3006 -3387.1648 3387.1648 + 2450 5.2831381e-05 -2213.3265 -2213.3265 -3384.5164 3384.5164 + 2460 8.7027449e-07 -2213.3368 -2213.3368 -3383.5305 3383.5305 + 2470 1.1242751e-07 -2213.3371 -2213.3371 -3383.4795 3383.4795 + 2480 3.4285914e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 + 2490 8.7733233e-09 -2213.3373 -2213.3373 -3383.3515 3383.3515 + 2500 1.9870514e-08 -2213.3374 -2213.3374 -3383.4085 3383.4085 + 2510 4.8522718e-08 -2213.3374 -2213.3374 -3383.4177 3383.4177 + 2520 2.9546745e-10 -2213.3374 -2213.3374 -3383.3797 3383.3797 + 2526 2.1091315e-09 -2213.3374 -2213.3374 -3383.3903 3383.3903 +Loop time of 0.177148 on 1 procs for 176 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33738125 -2213.33738145 + Force two-norm initial, final = 0.33614 0.00385858 + Force max component initial, final = 0.0352185 0.000444334 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 176 176 + +Pair time (%) = 0.155066 (87.5349) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014267 (0.805369) +Outpt time (%) = 0.00112844 (0.637001) +Other time (%) = 0.0195265 (11.0227) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2526 0 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2530 1.6684011e-15 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2540 3.5995328e-14 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2550 2.815454e-13 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2560 1.3192022e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2570 6.6139979e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2580 2.6495316e-11 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2590 1.2177815e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905 +Loop time of 0.064497 on 1 procs for 64 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738145 -2213.33738151 -2213.33738152 + Force two-norm initial, final = 0.00385858 0.00379201 + Force max component initial, final = 0.000444334 0.000439348 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 64 64 + +Pair time (%) = 0.0570161 (88.4012) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000530243 (0.82212) +Outpt time (%) = 0.000395775 (0.613633) +Other time (%) = 0.00655484 (10.163) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 + 1960 2394.513 -2024.7905 -2024.7905 16887.335 -16887.335 + 1970 2498.247 -2031.7442 -2031.7442 17255.424 -17255.424 + 1980 2500.107 -2032.0946 -2032.0946 18612.674 -18612.674 + 1990 2431.3529 -2027.9904 -2027.9904 18342.637 -18342.637 + 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 +Loop time of 0.117312 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 + 2020 2380.3052 -2213.2921 -2213.2921 12965.814 -12965.814 +Loop time of 0.0482359 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.14808077 -2213.2730201 -2213.29212812 + Force two-norm initial, final = 74.7844 0.851908 + Force max component initial, final = 8.2311 0.0704769 + Final line search alpha, max atom move = 0.0309644 0.00218227 + Iterations, force evaluations = 20 42 + +Pair time (%) = 0.216507 (448.851) +Neigh time (%) = 0.00334907 (6.9431) +Comm time (%) = 0.0013907 (2.88311) +Outpt time (%) = 0.000727654 (1.50853) +Other time (%) = -0.173739 (-360.186) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 + 2010 2489.4767 -2033.0223 -2033.0223 16955.071 -16955.071 + 2020 2525.5622 -2036.3768 -2036.3768 16564.959 -16564.959 + 2030 2347.9191 -2025.9322 -2025.9322 17023.484 -17023.484 + 2040 2332.3839 -2026.3058 -2026.3058 16378.213 -16378.213 + 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 +Loop time of 0.117255 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 + 2071 2410.2876 -2213.2998 -2213.2998 13165.687 -13165.687 +Loop time of 0.043458 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.00941605 -2213.27977877 -2213.29977306 + Force two-norm initial, final = 69.117 0.454844 + Force max component initial, final = 7.06582 0.048741 + Final line search alpha, max atom move = 0.083198 0.00405516 + Iterations, force evaluations = 21 36 + +Pair time (%) = 0.371971 (855.933) +Neigh time (%) = 0.00601006 (13.8296) +Comm time (%) = 0.00216985 (4.99298) +Outpt time (%) = 0.00104856 (2.41282) +Other time (%) = -0.337742 (-777.169) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 + 2060 2349.6533 -2030.7123 -2030.7123 14502.713 -14502.713 + 2070 2256.7474 -2026.2476 -2026.2476 14753.568 -14753.568 + 2080 2342.3515 -2033.4185 -2033.4185 15842.484 -15842.484 + 2090 2418.592 -2039.9715 -2039.9715 16475.568 -16475.568 + 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 +Loop time of 0.117614 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 + 2122 2256.9696 -2210.7729 -2210.7729 12533.14 -12533.14 +Loop time of 0.0503552 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.69137846 -2210.75511062 -2210.7729333 + Force two-norm initial, final = 72.3267 0.691047 + Force max component initial, final = 7.2804 0.105579 + Final line search alpha, max atom move = 0.0655127 0.00691679 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.533872 (1060.21) +Neigh time (%) = 0.00935316 (18.5744) +Comm time (%) = 0.003016 (5.98944) +Outpt time (%) = 0.00137639 (2.73336) +Other time (%) = -0.497262 (-987.51) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2110 9.6005663e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2120 1.0527172e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2130 5.1424851e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2140 2.7693565e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2150 1.0995736e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2160 5.4171006e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 2170 2.3327423e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 + 2180 1.1064126e-05 -2213.3129 -2213.3129 -3385.5223 3385.5223 + 2190 6.1226972e-08 -2213.3183 -2213.3183 -3385.1812 3385.1812 + 2200 2.0988238e-06 -2213.3194 -2213.3194 -3385.1807 3385.1807 + 2210 1.0104654e-05 -2213.3239 -2213.3239 -3384.7757 3384.7757 + 2220 3.5886819e-07 -2213.3284 -2213.3284 -3384.2195 3384.2195 + 2230 4.2497691e-06 -2213.3305 -2213.3305 -3384.067 3384.067 + 2240 4.2760508e-08 -2213.3353 -2213.3353 -3383.6565 3383.6565 + 2250 1.315878e-07 -2213.3355 -2213.3355 -3383.5846 3383.5846 + 2260 8.5832062e-09 -2213.336 -2213.336 -3383.5424 3383.5424 + 2270 3.638264e-07 -2213.3362 -2213.3362 -3383.5117 3383.5117 + 2280 1.9643519e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 + 2290 4.7433176e-08 -2213.3369 -2213.3369 -3383.4462 3383.4462 + 2300 2.4332995e-09 -2213.337 -2213.337 -3383.4338 3383.4338 +Loop time of 0.202759 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773729 -2213.33699914 -2213.33699992 + Force two-norm initial, final = 0.333398 0.0212474 + Force max component initial, final = 0.0311417 0.00131666 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174649 (86.1362) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161958 (0.798771) +Outpt time (%) = 0.00133181 (0.656843) +Other time (%) = 0.0251586 (12.4082) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.337 -2213.337 -3383.4338 3383.4338 + 2310 3.8992727e-13 -2213.337 -2213.337 -3383.4338 3383.4338 + 2320 4.2756618e-12 -2213.337 -2213.337 -3383.4338 3383.4338 + 2330 2.0886576e-11 -2213.337 -2213.337 -3383.4338 3383.4338 + 2340 1.1250235e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 2350 4.4665233e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 2360 2.2081281e-09 -2213.337 -2213.337 -3383.4337 3383.4337 + 2370 9.5150552e-09 -2213.337 -2213.337 -3383.4333 3383.4333 + 2380 5.4001015e-08 -2213.337 -2213.337 -3383.431 3383.431 + 2390 1.3871424e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 + 2400 3.8887376e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 + 2410 1.2029406e-10 -2213.3373 -2213.3373 -3383.399 3383.399 + 2415 1.5473936e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.117566 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33699992 -2213.33734529 -2213.33734555 + Force two-norm initial, final = 0.0212474 0.00710127 + Force max component initial, final = 0.00131666 0.000426206 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.100955 (85.8708) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000934124 (0.794554) +Outpt time (%) = 0.000730038 (0.620961) +Other time (%) = 0.0149469 (12.7137) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2100 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 + 2110 2296.6979 -2026.7845 -2026.7845 16052.581 -16052.581 + 2120 2299.5834 -2028.0004 -2028.0004 16366.306 -16366.306 + 2130 2462.161 -2039.642 -2039.642 15759.53 -15759.53 + 2140 2414.4618 -2037.401 -2037.401 16122.21 -16122.21 + 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 +Loop time of 0.116967 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 + 2170 2306.8863 -2213.3106 -2213.3106 12459.072 -12459.072 +Loop time of 0.0477531 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.12267704 -2213.2993079 -2213.31055301 + Force two-norm initial, final = 73.6719 0.324483 + Force max component initial, final = 8.03812 0.0257237 + Final line search alpha, max atom move = 0.0625 0.00160773 + Iterations, force evaluations = 20 42 + +Pair time (%) = 0.260321 (545.14) +Neigh time (%) = 0.00266623 (5.58338) +Comm time (%) = 0.00176191 (3.68963) +Outpt time (%) = 0.00106621 (2.23275) +Other time (%) = -0.218062 (-456.646) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 + 2160 2358.3696 -2035.1936 -2035.1936 17473.968 -17473.968 + 2170 2423.8504 -2040.0841 -2040.0841 17880.969 -17880.969 + 2180 2413.3411 -2039.9829 -2039.9829 16729.225 -16729.225 + 2190 2322.3021 -2034.4948 -2034.4948 16238.744 -16238.744 + 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 +Loop time of 0.116052 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 + 2221 2365.4659 -2213.2682 -2213.2682 12843.506 -12843.506 +Loop time of 0.045476 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2037.78424643 -2213.2543139 -2213.26815259 + Force two-norm initial, final = 69.4439 0.554511 + Force max component initial, final = 6.1573 0.0799222 + Final line search alpha, max atom move = 0.111624 0.00892123 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.415824 (914.383) +Neigh time (%) = 0.00601816 (13.2337) +Comm time (%) = 0.00259185 (5.69938) +Outpt time (%) = 0.0013907 (3.05809) +Other time (%) = -0.380349 (-836.374) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 + 2210 2336.5293 -2036.2107 -2036.2107 15992.569 -15992.569 + 2220 2397.873 -2040.5532 -2040.5532 15700.842 -15700.842 + 2230 2292.4026 -2033.8248 -2033.8248 16329.187 -16329.187 + 2240 2266.5877 -2032.2333 -2032.2333 15731.35 -15731.35 + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 +Loop time of 0.118969 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 + 2271 2287.7325 -2213.2957 -2213.2957 12327.316 -12327.316 +Loop time of 0.0483479 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.56833624 -2213.2818598 -2213.2957145 + Force two-norm initial, final = 71.3761 0.402399 + Force max component initial, final = 6.95671 0.0392624 + Final line search alpha, max atom move = 0.0625 0.0024539 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.577065 (1193.57) +Neigh time (%) = 0.00937319 (19.3869) +Comm time (%) = 0.00344753 (7.13067) +Outpt time (%) = 0.00171542 (3.54808) +Other time (%) = -0.543253 (-1123.63) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2260 9.600528e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2270 1.0526581e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2280 5.1403734e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2290 2.7641221e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2300 1.0890382e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2310 5.2135367e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 + 2320 1.9478742e-06 -2213.3089 -2213.3089 -3386.1119 3386.1119 + 2330 8.856019e-06 -2213.3123 -2213.3123 -3385.5978 3385.5978 + 2340 1.9095976e-05 -2213.3202 -2213.3202 -3385.1553 3385.1553 + 2350 2.3705139e-05 -2213.3316 -2213.3316 -3383.603 3383.603 + 2360 1.6138689e-06 -2213.335 -2213.335 -3383.3374 3383.3374 + 2370 6.6559917e-07 -2213.3353 -2213.3353 -3383.524 3383.524 + 2380 1.9318749e-06 -2213.3363 -2213.3363 -3383.471 3383.471 + 2390 1.200658e-07 -2213.3369 -2213.3369 -3383.4805 3383.4805 + 2400 5.340292e-08 -2213.3369 -2213.3369 -3383.4602 3383.4602 + 2410 4.0144995e-07 -2213.3371 -2213.3371 -3383.397 3383.397 + 2420 4.5409484e-07 -2213.3374 -2213.3374 -3383.403 3383.403 + 2430 2.2479774e-09 -2213.3374 -2213.3374 -3383.3859 3383.3859 + 2431 2.8448656e-09 -2213.3374 -2213.3374 -3383.3928 3383.3928 +Loop time of 0.182765 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773729 -2213.33738746 -2213.33738772 + Force two-norm initial, final = 0.333398 0.00316633 + Force max component initial, final = 0.0311417 0.000309077 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.158898 (86.941) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00149393 (0.817405) +Outpt time (%) = 0.00118566 (0.648732) +Other time (%) = 0.0211878 (11.5929) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2431 0 -2213.3374 -2213.3374 -3383.3928 3383.3928 + 2432 7.0216306e-17 -2213.3374 -2213.3374 -3383.3928 3383.3928 +Loop time of 0.00217891 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738772 -2213.33738772 -2213.33738772 + Force two-norm initial, final = 0.00316633 0.00316633 + Force max component initial, final = 0.000309077 0.000309077 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (84.8561) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.72218) +Outpt time (%) = 0 (0) +Other time (%) = 0.000314236 (14.4217) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2250 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 + 2260 2318.8815 -2034.5378 -2034.5378 16208.362 -16208.362 + 2270 2407.8456 -2040.1761 -2040.1761 16662.548 -16662.548 + 2280 2416.1381 -2040.451 -2040.451 17780.562 -17780.562 + 2290 2348.1784 -2035.7285 -2035.7285 17355.837 -17355.837 + 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 +Loop time of 0.115906 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 + 2320 2295.3639 -2213.2328 -2213.2328 12372.735 -12372.735 +Loop time of 0.0495479 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.9106576 -2213.21602866 -2213.23279686 + Force two-norm initial, final = 73.5102 0.783145 + Force max component initial, final = 8.01688 0.0647808 + Final line search alpha, max atom move = 0.125 0.0080976 + Iterations, force evaluations = 20 44 + +Pair time (%) = 0.161935 (326.826) +Neigh time (%) = 0.00266623 (5.38112) +Comm time (%) = 0.00086689 (1.7496) +Outpt time (%) = 0.000325918 (0.657784) +Other time (%) = -0.116246 (-234.614) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 + 2310 2400.8482 -2038.4162 -2038.4162 15991.13 -15991.13 + 2320 2445.6669 -2040.8619 -2040.8619 15614.889 -15614.889 + 2330 2281.9013 -2029.5321 -2029.5321 16200.258 -16200.258 + 2340 2278.2174 -2028.6279 -2028.6279 15860.495 -15860.495 + 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 +Loop time of 0.116922 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 + 2372 2388.6301 -2213.2598 -2213.2598 13019.679 -13019.679 +Loop time of 0.0506098 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.9912474 -2213.2392051 -2213.25975052 + Force two-norm initial, final = 68.8194 0.665247 + Force max component initial, final = 7.0293 0.127807 + Final line search alpha, max atom move = 0.10665 0.0136307 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.324089 (640.367) +Neigh time (%) = 0.00532103 (10.5138) +Comm time (%) = 0.00170422 (3.36736) +Outpt time (%) = 0.000654697 (1.29362) +Other time (%) = -0.281159 (-555.542) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14254 ave 14254 max 14254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14254 +Ave neighs/atom = 27.8943 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 + 2360 2365.7233 -2032.3838 -2032.3838 14682.728 -14682.728 + 2370 2292.7378 -2026.3007 -2026.3007 15309.291 -15309.291 + 2380 2401.6887 -2031.9543 -2031.9543 16657.439 -16657.439 + 2390 2501.596 -2036.7428 -2036.7428 17544.231 -17544.231 + 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 +Loop time of 0.117654 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 + 2424 2350.5996 -2210.788 -2210.788 13202.606 -13202.606 +Loop time of 0.061044 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.95593695 -2210.77269838 -2210.78801151 + Force two-norm initial, final = 73.6481 0.56094 + Force max component initial, final = 7.42008 0.150366 + Final line search alpha, max atom move = 0.0400459 0.00602154 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.49653 (813.397) +Neigh time (%) = 0.00867081 (14.2042) +Comm time (%) = 0.00263476 (4.31617) +Outpt time (%) = 0.000985622 (1.61461) +Other time (%) = -0.447777 (-733.532) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2410 9.6005664e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2420 1.0527175e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2430 5.1424939e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2440 2.7693782e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2450 1.0996172e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2460 5.4179247e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 2470 2.3337872e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 + 2480 1.1013779e-05 -2213.3128 -2213.3128 -3385.5228 3385.5228 + 2490 6.1252982e-08 -2213.3183 -2213.3183 -3385.1821 3385.1821 + 2500 2.1056403e-06 -2213.3194 -2213.3194 -3385.1812 3385.1812 + 2510 1.0080227e-05 -2213.3239 -2213.3239 -3384.7771 3384.7771 + 2520 3.6019836e-07 -2213.3284 -2213.3284 -3384.2204 3384.2204 + 2530 4.3744874e-06 -2213.3305 -2213.3305 -3384.0635 3384.0635 + 2540 4.5617247e-08 -2213.3353 -2213.3353 -3383.6707 3383.6707 + 2550 1.3216684e-07 -2213.3354 -2213.3354 -3383.592 3383.592 + 2560 1.1040996e-06 -2213.3362 -2213.3362 -3383.5015 3383.5015 + 2570 4.5171555e-10 -2213.3366 -2213.3366 -3383.4739 3383.4739 + 2580 8.7630517e-08 -2213.3366 -2213.3366 -3383.4695 3383.4695 + 2590 3.7569668e-07 -2213.3368 -2213.3368 -3383.4514 3383.4514 + 2600 7.0751799e-09 -2213.3372 -2213.3372 -3383.4178 3383.4178 +Loop time of 0.198878 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773729 -2213.33717149 -2213.33717347 + Force two-norm initial, final = 0.333398 0.015823 + Force max component initial, final = 0.0311417 0.000970452 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174656 (87.8205) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163388 (0.82155) +Outpt time (%) = 0.00132608 (0.666783) +Other time (%) = 0.0212624 (10.6912) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2610 2.1624568e-13 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2620 2.371167e-12 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2630 1.1582222e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2640 6.236527e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2650 2.4716644e-10 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2660 1.2133318e-09 -2213.3372 -2213.3372 -3383.4177 3383.4177 + 2670 4.988005e-09 -2213.3372 -2213.3372 -3383.4175 3383.4175 + 2680 2.5453514e-08 -2213.3372 -2213.3372 -3383.4161 3383.4161 + 2690 7.7896332e-08 -2213.3372 -2213.3372 -3383.4119 3383.4119 + 2700 2.3520223e-07 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2705 1.9937918e-07 -2213.3374 -2213.3374 -3383.3955 3383.3955 +Loop time of 0.106929 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33717347 -2213.33737542 -2213.33738131 + Force two-norm initial, final = 0.015823 0.00300281 + Force max component initial, final = 0.000970452 0.000177552 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.092206 (86.2312) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000852585 (0.797339) +Outpt time (%) = 0.000670195 (0.626767) +Other time (%) = 0.0132 (12.3447) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2400 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 + 2410 2313.3076 -2028.1646 -2028.1646 16178.736 -16178.736 + 2420 2331.7044 -2027.4816 -2027.4816 16862.935 -16862.935 + 2430 2513.2853 -2037.5102 -2037.5102 16460.627 -16460.627 + 2440 2482.4463 -2033.7698 -2033.7698 16903.051 -16903.051 + 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 +Loop time of 0.117304 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 + 2469 2376.7782 -2213.2846 -2213.2846 12933.997 -12933.997 +Loop time of 0.044642 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.4792315 -2213.26871696 -2213.28458155 + Force two-norm initial, final = 74.7387 0.378744 + Force max component initial, final = 8.23118 0.033671 + Final line search alpha, max atom move = 0.0625 0.00210444 + Iterations, force evaluations = 19 38 + +Pair time (%) = 0.248871 (557.482) +Neigh time (%) = 0.0026567 (5.95112) +Comm time (%) = 0.00165558 (3.70857) +Outpt time (%) = 0.00100732 (2.25644) +Other time (%) = -0.209549 (-469.398) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 + 2460 2429.8356 -2027.9192 -2027.9192 18330.264 -18330.264 + 2470 2500.4117 -2031.7104 -2031.7104 18605.945 -18605.945 + 2480 2500.4038 -2031.1446 -2031.1446 17243.049 -17243.049 + 2490 2396.5523 -2023.9342 -2023.9342 16895.813 -16895.813 + 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 +Loop time of 0.117448 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 + 2523 2451.1045 -2213.2795 -2213.2795 13429.328 -13429.328 +Loop time of 0.0512221 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.28976318 -2213.25810014 -2213.27945838 + Force two-norm initial, final = 70.832 0.640205 + Force max component initial, final = 6.24407 0.0921577 + Final line search alpha, max atom move = 0.117456 0.0108245 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.410729 (801.86) +Neigh time (%) = 0.00666785 (13.0175) +Comm time (%) = 0.00255179 (4.98182) +Outpt time (%) = 0.00133252 (2.60146) +Other time (%) = -0.370059 (-722.46) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 + 2510 2431.9221 -2025.841 -2025.841 16692.655 -16692.655 + 2520 2505.7531 -2030.6449 -2030.6449 16361.495 -16361.495 + 2530 2394.3292 -2023.3135 -2023.3135 17233.594 -17233.594 + 2540 2372.1441 -2021.8904 -2021.8904 16844.677 -16844.677 + 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 +Loop time of 0.119672 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 + 2571 2396.9514 -2213.2565 -2213.2565 13086.359 -13086.359 +Loop time of 0.043787 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.52530249 -2213.23910022 -2213.25650649 + Force two-norm initial, final = 72.9083 0.740445 + Force max component initial, final = 7.24121 0.0685478 + Final line search alpha, max atom move = 0.125 0.00856847 + Iterations, force evaluations = 21 37 + +Pair time (%) = 0.56821 (1297.67) +Neigh time (%) = 0.010011 (22.8629) +Comm time (%) = 0.00337768 (7.71388) +Outpt time (%) = 0.00165772 (3.78588) +Other time (%) = -0.539469 (-1232.03) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2560 9.6005303e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2570 1.0526617e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2580 5.1405009e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2590 2.7644382e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2600 1.089675e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2610 5.2259136e-07 -2213.3081 -2213.3081 -3386.2198 3386.2198 + 2620 1.9722125e-06 -2213.3089 -2213.3089 -3386.1114 3386.1114 + 2630 9.3118491e-06 -2213.3124 -2213.3124 -3385.5892 3385.5892 + 2640 1.8193123e-05 -2213.3202 -2213.3202 -3385.1484 3385.1484 + 2650 2.2007879e-05 -2213.3313 -2213.3313 -3383.6117 3383.6117 + 2660 7.7275323e-07 -2213.3365 -2213.3365 -3383.1363 3383.1363 + 2670 3.4977016e-07 -2213.3372 -2213.3372 -3383.5809 3383.5809 + 2680 3.2425032e-08 -2213.3372 -2213.3372 -3383.4578 3383.4578 + 2690 1.8154681e-07 -2213.3373 -2213.3373 -3383.465 3383.465 + 2700 5.119908e-10 -2213.3374 -2213.3374 -3383.4202 3383.4202 + 2710 5.2213994e-10 -2213.3374 -2213.3374 -3383.3874 3383.3874 + 2720 4.9877513e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973 + 2730 1.1610542e-08 -2213.3374 -2213.3374 -3383.3986 3383.3986 +Loop time of 0.180417 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773729 -2213.33738396 -2213.33738459 + Force two-norm initial, final = 0.333398 0.00304618 + Force max component initial, final = 0.0311417 0.000256332 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.158065 (87.6108) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00149179 (0.826854) +Outpt time (%) = 0.0011301 (0.626384) +Other time (%) = 0.0197303 (10.936) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3374 -2213.3374 -3383.3986 3383.3986 + 2731 6.4988429e-17 -2213.3374 -2213.3374 -3383.3986 3383.3986 +Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738459 -2213.33738459 -2213.33738459 + Force two-norm initial, final = 0.00304618 0.00304618 + Force max component initial, final = 0.000256332 0.000256332 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00183988 (86.2138) +Neigh time (%) = 0 (0) +Comm time (%) = 2.00272e-05 (0.938443) +Outpt time (%) = 0 (0) +Other time (%) = 0.000274181 (12.8477) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2550 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 + 2560 2399.562 -2023.8977 -2023.8977 16922.513 -16922.513 + 2570 2505.834 -2030.9726 -2030.9726 17307.371 -17307.371 + 2580 2509.071 -2031.3488 -2031.3488 18716.523 -18716.523 + 2590 2443.2089 -2027.3221 -2027.3221 18486.498 -18486.498 + 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 +Loop time of 0.117696 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 + 2622 2395.1401 -2213.2931 -2213.2931 13063.729 -13063.729 +Loop time of 0.0580759 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.48636154 -2213.27815624 -2213.29314283 + Force two-norm initial, final = 74.9637 0.37443 + Force max component initial, final = 8.26083 0.037228 + Final line search alpha, max atom move = 0.03125 0.00116338 + Iterations, force evaluations = 22 53 + +Pair time (%) = 0.171353 (295.05) +Neigh time (%) = 0.0033493 (5.76711) +Comm time (%) = 0.000968933 (1.66839) +Outpt time (%) = 0.000328779 (0.56612) +Other time (%) = -0.117924 (-203.051) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 + 2610 2508.153 -2032.3201 -2032.3201 17173.143 -17173.143 + 2620 2548.4957 -2035.5167 -2035.5167 16815.715 -16815.715 + 2630 2373.4232 -2024.6431 -2024.6431 17307.063 -17307.063 + 2640 2360.5216 -2024.4463 -2024.4463 16717.554 -16717.554 + 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 +Loop time of 0.11728 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 + 2671 2443.9831 -2213.2321 -2213.2321 13390.413 -13390.413 +Loop time of 0.0467091 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.59816425 -2213.21086997 -2213.23211955 + Force two-norm initial, final = 69.5484 0.542258 + Force max component initial, final = 7.12155 0.113353 + Final line search alpha, max atom move = 0.0470921 0.00533804 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.330032 (706.57) +Neigh time (%) = 0.006006 (12.8583) +Comm time (%) = 0.00178838 (3.82876) +Outpt time (%) = 0.000658035 (1.4088) +Other time (%) = -0.291776 (-624.666) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.33276 Mbytes +Step Temp PotEng pe Press press + 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 + 2660 2389.3387 -2027.6825 -2027.6825 14839.831 -14839.831 + 2670 2299.414 -2022.4097 -2022.4097 15161.323 -15161.323 + 2680 2388.6043 -2028.8634 -2028.8634 16324.683 -16324.683 + 2690 2476.1532 -2035.2556 -2035.2556 16965.787 -16965.787 + 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 +Loop time of 0.117948 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.01941 Mbytes +Step Temp PotEng pe Press press + 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 + 2724 2313.9374 -2210.7875 -2210.7875 12971.052 -12971.052 +Loop time of 0.054229 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.20409952 -2210.76617742 -2210.78746295 + Force two-norm initial, final = 73.1864 0.712523 + Force max component initial, final = 7.31833 0.0715418 + Final line search alpha, max atom move = 0.0365146 0.00261232 + Iterations, force evaluations = 24 46 + +Pair time (%) = 0.496052 (914.734) +Neigh time (%) = 0.00935793 (17.2563) +Comm time (%) = 0.00267315 (4.92937) +Outpt time (%) = 0.000981092 (1.80916) +Other time (%) = -0.454835 (-838.729) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2710 9.6005672e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2720 1.0527187e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2730 5.142537e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2740 2.7694851e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2750 1.0998327e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2760 5.4221128e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 2770 2.3416191e-06 -2213.3089 -2213.3089 -3386.104 3386.104 + 2780 1.100216e-05 -2213.3129 -2213.3129 -3385.5221 3385.5221 + 2790 6.1192569e-08 -2213.3183 -2213.3183 -3385.1827 3385.1827 + 2800 2.111901e-06 -2213.3194 -2213.3194 -3385.181 3385.181 + 2810 1.0029987e-05 -2213.3239 -2213.3239 -3384.7773 3384.7773 + 2820 3.6031161e-07 -2213.3284 -2213.3284 -3384.2218 3384.2218 + 2830 4.457763e-06 -2213.3305 -2213.3305 -3384.0627 3384.0627 + 2840 4.4799243e-08 -2213.3353 -2213.3353 -3383.6666 3383.6666 + 2850 1.3090444e-07 -2213.3355 -2213.3355 -3383.5893 3383.5893 + 2860 8.7905601e-09 -2213.3359 -2213.3359 -3383.5453 3383.5453 + 2870 3.7503645e-07 -2213.3362 -2213.3362 -3383.5149 3383.5149 + 2880 2.0141791e-08 -2213.3368 -2213.3368 -3383.4518 3383.4518 + 2890 4.9354438e-08 -2213.3369 -2213.3369 -3383.4475 3383.4475 + 2900 2.1700238e-08 -2213.3369 -2213.3369 -3383.4456 3383.4456 +Loop time of 0.198872 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773729 -2213.33687236 -2213.33687551 + Force two-norm initial, final = 0.333398 0.024413 + Force max component initial, final = 0.0311417 0.00153235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174557 (87.7736) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163031 (0.819776) +Outpt time (%) = 0.00132513 (0.666323) +Other time (%) = 0.0213594 (10.7403) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2910 5.147719e-13 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2920 5.6443933e-12 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2930 2.7565354e-11 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2940 1.4830849e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2950 5.8531766e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2960 2.8290392e-09 -2213.3369 -2213.3369 -3383.4454 3383.4454 + 2970 1.0772944e-08 -2213.3369 -2213.3369 -3383.445 3383.445 + 2980 5.0350424e-08 -2213.3369 -2213.3369 -3383.4427 3383.4427 + 2990 1.7685486e-07 -2213.337 -2213.337 -3383.4352 3383.4352 + 3000 6.2717153e-07 -2213.3373 -2213.3373 -3383.4082 3383.4082 + 3003 7.5555145e-07 -2213.3373 -2213.3373 -3383.3987 3383.3987 +Loop time of 0.10325 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33687551 -2213.3373212 -2213.33734714 + Force two-norm initial, final = 0.024413 0.00696948 + Force max component initial, final = 0.00153235 0.000418265 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0906169 (87.7646) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000834942 (0.80866) +Outpt time (%) = 0.000659466 (0.638708) +Other time (%) = 0.0111387 (10.7881) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2700 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 + 2710 2343.6551 -2024.6647 -2024.6647 16564.571 -16564.571 + 2720 2348.665 -2025.6239 -2025.6239 16980.892 -16980.892 + 2730 2513.4927 -2037.1624 -2037.1624 16381.432 -16381.432 + 2740 2463.6349 -2034.6962 -2034.6962 16671.827 -16671.827 + 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 +Loop time of 0.117434 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.51532 Mbytes +Step Temp PotEng pe Press press + 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 + 2772 2347.0842 -2213.2824 -2213.2824 12732.23 -12732.23 +Loop time of 0.0570941 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.91907286 -2213.27375915 -2213.28237237 + Force two-norm initial, final = 74.278 0.412714 + Force max component initial, final = 8.14127 0.035698 + Final line search alpha, max atom move = 0.0625 0.00223113 + Iterations, force evaluations = 22 52 + +Pair time (%) = 0.259612 (454.709) +Neigh time (%) = 0.00267696 (4.68869) +Comm time (%) = 0.00174713 (3.06009) +Outpt time (%) = 0.000986576 (1.72798) +Other time (%) = -0.207928 (-364.185) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 + 2760 2390.2468 -2031.6856 -2031.6856 17849.245 -17849.245 + 2770 2449.224 -2036.5301 -2036.5301 18083.461 -18083.461 + 2780 2435.6291 -2036.7445 -2036.7445 16753.677 -16753.677 + 2790 2332.3409 -2031.0581 -2031.0581 16263.404 -16263.404 + 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 +Loop time of 0.116326 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.51532 Mbytes +Step Temp PotEng pe Press press + 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 + 2820 2374.5055 -2213.2385 -2213.2385 12912.167 -12912.167 +Loop time of 0.043828 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.98324883 -2213.21694986 -2213.23847023 + Force two-norm initial, final = 69.705 0.712831 + Force max component initial, final = 6.1533 0.0834477 + Final line search alpha, max atom move = 0.11952 0.00997371 + Iterations, force evaluations = 20 37 + +Pair time (%) = 0.413818 (944.187) +Neigh time (%) = 0.00598836 (13.6633) +Comm time (%) = 0.00256014 (5.84133) +Outpt time (%) = 0.00131059 (2.9903) +Other time (%) = -0.379849 (-866.682) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.82867 Mbytes +Step Temp PotEng pe Press press + 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 + 2810 2345.2034 -2034.1541 -2034.1541 16006.109 -16006.109 + 2820 2406.0262 -2039.3031 -2039.3031 15638.84 -15638.84 + 2830 2295.9914 -2033.1509 -2033.1509 16338.215 -16338.215 + 2840 2267.8612 -2032.2819 -2032.2819 15745.553 -15745.553 + 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 +Loop time of 0.118889 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.51532 Mbytes +Step Temp PotEng pe Press press + 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 + 2871 2284.2687 -2213.2626 -2213.2626 12298.833 -12298.833 +Loop time of 0.0482378 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.19932986 -2213.24585024 -2213.26262303 + Force two-norm initial, final = 71.3078 0.520132 + Force max component initial, final = 6.9861 0.0761579 + Final line search alpha, max atom move = 0.051012 0.00388497 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.574885 (1191.77) +Neigh time (%) = 0.00933242 (19.3467) +Comm time (%) = 0.00341082 (7.07084) +Outpt time (%) = 0.00164175 (3.40345) +Other time (%) = -0.541032 (-1121.59) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.32458 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2860 9.6005265e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2870 1.0526557e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2880 5.1402879e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2890 2.76391e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2900 1.0886108e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2910 5.205218e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 + 2920 1.9314695e-06 -2213.3089 -2213.3089 -3386.1123 3386.1123 + 2930 8.5232067e-06 -2213.3123 -2213.3123 -3385.6038 3385.6038 + 2940 1.9706706e-05 -2213.3202 -2213.3202 -3385.1613 3385.1613 + 2950 2.4016775e-05 -2213.3316 -2213.3316 -3383.6191 3383.6191 + 2960 7.8939539e-07 -2213.3368 -2213.3368 -3383.3306 3383.3306 + 2970 1.3352683e-07 -2213.3371 -2213.3371 -3383.5378 3383.5378 + 2980 4.0224003e-07 -2213.3373 -2213.3373 -3383.4222 3383.4222 + 2990 1.6431892e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765 + 3000 1.5182755e-08 -2213.3373 -2213.3373 -3383.4018 3383.4018 + 3010 5.9109988e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 3018 3.0428528e-09 -2213.3374 -2213.3374 -3383.3969 3383.3969 +Loop time of 0.167152 on 1 procs for 168 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773729 -2213.33738367 -2213.33738403 + Force two-norm initial, final = 0.333398 0.00413808 + Force max component initial, final = 0.0311417 0.000340584 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 168 168 + +Pair time (%) = 0.147563 (88.2805) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135732 (0.812026) +Outpt time (%) = 0.00105071 (0.628596) +Other time (%) = 0.0171814 (10.2789) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.32458 Mbytes +Step Temp PotEng pe Press press + 3018 0 -2213.3374 -2213.3374 -3383.3969 3383.3969 + 3019 1.1992884e-16 -2213.3374 -2213.3374 -3383.3969 3383.3969 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738403 -2213.33738403 -2213.33738403 + Force two-norm initial, final = 0.00413808 0.00413808 + Force max component initial, final = 0.000340584 0.000340584 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (86.1694) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.699301) +Outpt time (%) = 0 (0) +Other time (%) = 0.000282049 (13.1313) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.32458 Mbytes +Step Temp PotEng pe Press press + 2850 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 + 2860 2308.2224 -2031.3722 -2031.3722 16047.213 -16047.213 + 2870 2399.5034 -2038.1001 -2038.1001 16301.299 -16301.299 + 2880 2401.8571 -2038.9646 -2038.9646 17443.728 -17443.728 + 2890 2330.9253 -2035.0154 -2035.0154 17155.205 -17155.205 + 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 +Loop time of 0.116049 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 8.01123 Mbytes +Step Temp PotEng pe Press press + 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 + 2921 2285.0298 -2213.2874 -2213.2874 12304.173 -12304.173 +Loop time of 0.053014 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.61528191 -2213.27123208 -2213.28737549 + Force two-norm initial, final = 73.3567 0.388733 + Force max component initial, final = 8.01811 0.0459898 + Final line search alpha, max atom move = 0.0625 0.00287436 + Iterations, force evaluations = 21 48 + +Pair time (%) = 0.165432 (312.053) +Neigh time (%) = 0.00267243 (5.04099) +Comm time (%) = 0.000906467 (1.70986) +Outpt time (%) = 0.000341177 (0.64356) +Other time (%) = -0.116338 (-219.447) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.32458 Mbytes +Step Temp PotEng pe Press press + 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 + 2910 2395.583 -2040.472 -2040.472 16037.111 -16037.111 + 2920 2435.2921 -2043.7029 -2043.7029 15748.747 -15748.747 + 2930 2268.8755 -2033.374 -2033.374 16290.236 -16290.236 + 2940 2263.4191 -2033.5766 -2033.5766 15792.943 -15792.943 + 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 +Loop time of 0.116998 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 8.01123 Mbytes +Step Temp PotEng pe Press press + 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 + 2971 2348.38 -2213.3177 -2213.3177 12742.437 -12742.437 +Loop time of 0.0469632 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2039.67576345 -2213.30405916 -2213.3176514 + Force two-norm initial, final = 68.237 0.34193 + Force max component initial, final = 6.96146 0.0383874 + Final line search alpha, max atom move = 0.0625 0.00239921 + Iterations, force evaluations = 21 40 + +Pair time (%) = 0.324061 (690.031) +Neigh time (%) = 0.00532126 (11.3307) +Comm time (%) = 0.00172639 (3.67605) +Outpt time (%) = 0.000666857 (1.41996) +Other time (%) = -0.284812 (-606.458) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.32458 Mbytes +Step Temp PotEng pe Press press + 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 + 2960 2299.1367 -2036.9189 -2036.9189 14295.043 -14295.043 + 2970 2219.9216 -2032.1403 -2032.1403 14599.715 -14599.715 + 2980 2314.6697 -2038.7476 -2038.7476 15656.206 -15656.206 + 2990 2379.1785 -2043.3695 -2043.3695 16456.989 -16456.989 + 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 +Loop time of 0.117248 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 8.01123 Mbytes +Step Temp PotEng pe Press press + 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 + 3024 2227.3368 -2210.7635 -2210.7635 12307.157 -12307.157 +Loop time of 0.064961 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.73019482 -2210.74931666 -2210.76347178 + Force two-norm initial, final = 71.9335 1.03445 + Force max component initial, final = 7.31847 0.102997 + Final line search alpha, max atom move = 0.0467854 0.00481875 + Iterations, force evaluations = 24 59 + +Pair time (%) = 0.499922 (769.573) +Neigh time (%) = 0.00866699 (13.3418) +Comm time (%) = 0.00270987 (4.17153) +Outpt time (%) = 0.00099206 (1.52716) +Other time (%) = -0.44733 (-688.613) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.8205 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 3010 9.6005631e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 3020 1.0527124e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 3030 5.1423124e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 3040 2.7689276e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 3050 1.0987036e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 3060 5.3997042e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 3070 2.295177e-06 -2213.3089 -2213.3089 -3386.1049 3386.1049 + 3080 1.0986514e-05 -2213.3128 -2213.3128 -3385.5282 3385.5282 + 3090 6.1282402e-08 -2213.3183 -2213.3183 -3385.1822 3385.1822 + 3100 2.0927763e-06 -2213.3194 -2213.3194 -3385.1815 3385.1815 + 3110 1.0226151e-05 -2213.324 -2213.324 -3384.7741 3384.7741 + 3120 3.5803268e-07 -2213.3284 -2213.3284 -3384.2177 3384.2177 + 3130 4.2017067e-06 -2213.3305 -2213.3305 -3384.0662 3384.0662 + 3140 4.2868623e-08 -2213.3353 -2213.3353 -3383.6572 3383.6572 + 3150 1.305227e-07 -2213.3355 -2213.3355 -3383.5849 3383.5849 + 3160 8.5793128e-09 -2213.336 -2213.336 -3383.5422 3383.5422 + 3170 3.644775e-07 -2213.3362 -2213.3362 -3383.5118 3383.5118 + 3180 1.9654919e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 + 3190 4.7369717e-08 -2213.3369 -2213.3369 -3383.4463 3383.4463 + 3200 2.4346787e-09 -2213.337 -2213.337 -3383.4338 3383.4338 +Loop time of 0.204668 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773729 -2213.33699892 -2213.3369997 + Force two-norm initial, final = 0.333398 0.0212534 + Force max component initial, final = 0.0311417 0.0013171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174571 (85.2946) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162196 (0.792484) +Outpt time (%) = 0.00132132 (0.64559) +Other time (%) = 0.027154 (13.2673) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.8205 Mbytes +Step Temp PotEng pe Press press + 3200 0 -2213.337 -2213.337 -3383.4338 3383.4338 + 3210 3.9014827e-13 -2213.337 -2213.337 -3383.4338 3383.4338 + 3220 4.2780847e-12 -2213.337 -2213.337 -3383.4338 3383.4338 + 3230 2.0898395e-11 -2213.337 -2213.337 -3383.4338 3383.4338 + 3240 1.1256561e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 3250 4.4689517e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 3260 2.209164e-09 -2213.337 -2213.337 -3383.4337 3383.4337 + 3270 9.5148745e-09 -2213.337 -2213.337 -3383.4333 3383.4333 + 3280 5.4015952e-08 -2213.337 -2213.337 -3383.431 3383.431 + 3290 1.3899383e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 + 3300 3.8947313e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 + 3310 1.2004426e-10 -2213.3373 -2213.3373 -3383.399 3383.399 + 3315 1.5451673e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.11797 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3369997 -2213.33734538 -2213.33734564 + Force two-norm initial, final = 0.0212534 0.00709388 + Force max component initial, final = 0.0013171 0.000425677 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.100959 (85.5803) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000939131 (0.796076) +Outpt time (%) = 0.00074935 (0.635204) +Other time (%) = 0.0153224 (12.9884) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.8205 Mbytes +Step Temp PotEng pe Press press + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 + 2260 2319.0508 -2035.9902 -2035.9902 15656.009 -15656.009 + 2270 2325.6827 -2036.7557 -2036.7557 17063.886 -17063.886 + 2280 2368.879 -2039.9236 -2039.9236 16905.83 -16905.83 + 2290 2403.9336 -2042.5765 -2042.5765 17570.785 -17570.785 + 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 +Loop time of 0.117224 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 + 2323 2378.7995 -2213.2945 -2213.2945 12958.709 -12958.709 +Loop time of 0.0538719 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2041.31789911 -2213.2842247 -2213.29448215 + Force two-norm initial, final = 68.862 0.487869 + Force max component initial, final = 6.57875 0.0890506 + Final line search alpha, max atom move = 0.0465056 0.00414135 + Iterations, force evaluations = 23 48 + +Pair time (%) = 0.266598 (494.873) +Neigh time (%) = 0.002666 (4.94877) +Comm time (%) = 0.00180745 (3.35509) +Outpt time (%) = 0.00107455 (1.99464) +Other time (%) = -0.218274 (-405.172) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 + 2310 2275.3046 -2034.8752 -2034.8752 17656.553 -17656.553 + 2320 2289.8598 -2036.1139 -2036.1139 16450.356 -16450.356 + 2330 2406.5261 -2043.9869 -2043.9869 14342.721 -14342.721 + 2340 2391.997 -2043.2228 -2043.2228 13238.398 -13238.398 + 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 +Loop time of 0.117046 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 + 2373 2194.0899 -2213.3023 -2213.3023 11676.689 -11676.689 +Loop time of 0.0515718 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.31025969 -2213.28916145 -2213.30228136 + Force two-norm initial, final = 70.838 0.447837 + Force max component initial, final = 5.94692 0.0972924 + Final line search alpha, max atom move = 0.0833014 0.00810459 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.429084 (832.012) +Neigh time (%) = 0.00599766 (11.6297) +Comm time (%) = 0.00270057 (5.23651) +Outpt time (%) = 0.00141454 (2.74285) +Other time (%) = -0.387625 (-751.621) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 + 2360 2178.8044 -2029.2369 -2029.2369 14480.576 -14480.576 + 2370 2245.0871 -2033.2579 -2033.2579 15216.248 -15216.248 + 2380 2320.3954 -2037.6522 -2037.6522 14192.655 -14192.655 + 2390 2354.8245 -2039.1962 -2039.1962 13908.948 -13908.948 + 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 +Loop time of 0.117428 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 + 2420 2299.0964 -2213.2722 -2213.2722 12402.098 -12402.098 +Loop time of 0.0396421 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.69182896 -2213.25123781 -2213.27219134 + Force two-norm initial, final = 69.8287 0.506331 + Force max component initial, final = 6.73373 0.104101 + Final line search alpha, max atom move = 0.0869151 0.00904796 + Iterations, force evaluations = 20 32 + +Pair time (%) = 0.580918 (1465.41) +Neigh time (%) = 0.00868964 (21.9202) +Comm time (%) = 0.0034554 (8.71649) +Outpt time (%) = 0.00173998 (4.38922) +Other time (%) = -0.555161 (-1400.43) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.34912 Mbytes +Step Temp PotEng pe Press press + 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 + 2410 2312.5358 -2034.6304 -2034.6304 13641.296 -13641.296 + 2420 2340.9576 -2035.4216 -2035.4216 13534.831 -13534.831 + 2430 2218.5743 -2026.1535 -2026.1535 15210.944 -15210.944 + 2440 2350.6064 -2033.5363 -2033.5363 14502.887 -14502.887 + 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 +Loop time of 0.118462 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.03577 Mbytes +Step Temp PotEng pe Press press + 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 + 2474 2393.4283 -2213.3047 -2213.3047 13049.804 -13049.804 +Loop time of 0.057394 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.89224497 -2213.29522021 -2213.3046868 + Force two-norm initial, final = 68.3686 0.299713 + Force max component initial, final = 6.63573 0.0331465 + Final line search alpha, max atom move = 0.0625 0.00207166 + Iterations, force evaluations = 24 51 + +Pair time (%) = 0.749796 (1306.4) +Neigh time (%) = 0.0127156 (22.1549) +Comm time (%) = 0.00441647 (7.69499) +Outpt time (%) = 0.00206804 (3.60324) +Other time (%) = -0.711602 (-1239.85) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2460 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2470 1.5334507e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2480 7.4876747e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2490 4.0249422e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 2500 1.583497e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 2510 7.5314635e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 2520 2.7410484e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 + 2530 1.1409208e-05 -2213.3018 -2213.3018 -3386.0237 3386.0237 + 2540 2.5881411e-05 -2213.3123 -2213.3123 -3384.1134 3384.1134 + 2550 3.9766196e-05 -2213.3321 -2213.3321 -3384.071 3384.071 + 2560 1.6186196e-06 -2213.3347 -2213.3347 -3385.4588 3385.4588 + 2570 4.118754e-07 -2213.3355 -2213.3355 -3384.2904 3384.2904 + 2580 1.996525e-06 -2213.3365 -2213.3365 -3383.785 3383.785 + 2590 7.2334968e-09 -2213.3373 -2213.3373 -3383.0517 3383.0517 + 2600 8.096175e-09 -2213.3373 -2213.3373 -3383.28 3383.28 + 2610 5.2306913e-08 -2213.3374 -2213.3374 -3383.3649 3383.3649 + 2620 9.0423292e-10 -2213.3374 -2213.3374 -3383.3776 3383.3776 +Loop time of 0.17055 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2957145 -2213.33738303 -2213.33738317 + Force two-norm initial, final = 0.402399 0.00334355 + Force max component initial, final = 0.0392624 0.00032889 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.150564 (88.2815) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139618 (0.818633) +Outpt time (%) = 0.00105715 (0.619846) +Other time (%) = 0.0175326 (10.28) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3374 -2213.3374 -3383.3776 3383.3776 + 2621 7.8296179e-17 -2213.3374 -2213.3374 -3383.3776 3383.3776 +Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738317 -2213.33738317 -2213.33738317 + Force two-norm initial, final = 0.00334355 0.00334355 + Force max component initial, final = 0.00032889 0.00032889 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186491 (86.2213) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.705467) +Outpt time (%) = 0 (0) +Other time (%) = 0.000282764 (13.0732) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2450 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 + 2460 2383.9359 -2038.8713 -2038.8713 14155.622 -14155.622 + 2470 2362.217 -2036.039 -2036.039 14710.785 -14710.785 + 2480 2297.1811 -2030.4164 -2030.4164 15883.965 -15883.965 + 2490 2240.1837 -2025.3339 -2025.3339 15214.101 -15214.101 + 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 +Loop time of 0.117923 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 + 2522 2257.033 -2213.3096 -2213.3096 12113.172 -12113.172 +Loop time of 0.0452058 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.05896975 -2213.29262507 -2213.30963817 + Force two-norm initial, final = 71.8207 0.346928 + Force max component initial, final = 6.04087 0.0350831 + Final line search alpha, max atom move = 0.0604482 0.00212071 + Iterations, force evaluations = 22 38 + +Pair time (%) = 0.158976 (351.671) +Neigh time (%) = 0.00333381 (7.37473) +Comm time (%) = 0.000846148 (1.87177) +Outpt time (%) = 0.000326872 (0.723075) +Other time (%) = -0.118277 (-261.64) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 + 2510 2461.6666 -2037.0999 -2037.0999 13795.395 -13795.395 + 2520 2480.6252 -2036.9962 -2036.9962 14798.622 -14798.622 + 2530 2360.52 -2027.9826 -2027.9826 16956.588 -16956.588 + 2540 2343.9038 -2025.8956 -2025.8956 18209.282 -18209.282 + 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 +Loop time of 0.117664 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 + 2573 2457.6899 -2213.3154 -2213.3154 13501.778 -13501.778 +Loop time of 0.0538919 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.43313031 -2213.29338298 -2213.3154064 + Force two-norm initial, final = 70.1299 0.659436 + Force max component initial, final = 6.75773 0.0561015 + Final line search alpha, max atom move = 0.125 0.00701268 + Iterations, force evaluations = 23 48 + +Pair time (%) = 0.325059 (603.169) +Neigh time (%) = 0.00600481 (11.1423) +Comm time (%) = 0.0017283 (3.20697) +Outpt time (%) = 0.000654936 (1.21528) +Other time (%) = -0.279555 (-518.733) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 + 2560 2493.0767 -2033.8981 -2033.8981 18394.123 -18394.123 + 2570 2468.5312 -2031.5936 -2031.5936 17798.883 -17798.883 + 2580 2424.1114 -2028.1133 -2028.1133 18209.235 -18209.235 + 2590 2426.7516 -2027.8188 -2027.8188 16663.946 -16663.946 + 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 +Loop time of 0.118849 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 + 2621 2382.1481 -2213.2596 -2213.2596 12988.892 -12988.892 +Loop time of 0.045181 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.44102729 -2213.24013597 -2213.25957869 + Force two-norm initial, final = 73.0229 1.02592 + Force max component initial, final = 7.04465 0.0948487 + Final line search alpha, max atom move = 0.123571 0.0117206 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.483072 (1069.19) +Neigh time (%) = 0.00936127 (20.7195) +Comm time (%) = 0.00255799 (5.66165) +Outpt time (%) = 0.000987768 (2.18625) +Other time (%) = -0.450798 (-997.759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 + 2610 2370.7457 -2023.2614 -2023.2614 16798.7 -16798.7 + 2620 2394.3652 -2024.3563 -2024.3563 17052.917 -17052.917 + 2630 2489.8646 -2030.2034 -2030.2034 16508.59 -16508.59 + 2640 2436.033 -2026.2676 -2026.2676 16494.473 -16494.473 + 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 +Loop time of 0.119503 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 + 2672 2465.3981 -2212.7655 -2212.7655 13750.586 -13750.586 +Loop time of 0.0563061 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.91738794 -2212.75189534 -2212.76547181 + Force two-norm initial, final = 71.0059 0.70075 + Force max component initial, final = 6.54878 0.1032 + Final line search alpha, max atom move = 0.125 0.0129 + Iterations, force evaluations = 22 51 + +Pair time (%) = 0.652662 (1159.13) +Neigh time (%) = 0.0127194 (22.5897) +Comm time (%) = 0.00348425 (6.18805) +Outpt time (%) = 0.00131392 (2.33354) +Other time (%) = -0.613873 (-1090.24) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14266 ave 14266 max 14266 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14266 +Ave neighs/atom = 27.9178 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.84503 Mbytes +Step Temp PotEng pe Press press + 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 + 2660 2426.9355 -2025.1391 -2025.1391 16947.884 -16947.884 + 2670 2489.1221 -2029.0694 -2029.0694 17449.285 -17449.285 + 2680 2512.5351 -2030.5323 -2030.5323 18965.434 -18965.434 + 2690 2463.3935 -2027.371 -2027.371 18791.597 -18791.597 + 2700 2397.973 -2023.1965 -2023.1965 19027.318 -19027.318 +Loop time of 0.117567 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.53168 Mbytes +Step Temp PotEng pe Press press + 2700 2397.973 -2023.1965 -2023.1965 19027.318 -19027.318 + 2719 2397.973 -2213.2289 -2213.2289 13066.948 -13066.948 +Loop time of 0.0409472 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.19653013 -2213.20835111 -2213.22889348 + Force two-norm initial, final = 75.1987 0.530036 + Force max component initial, final = 8.51211 0.0541313 + Final line search alpha, max atom move = 0.0625 0.0033832 + Iterations, force evaluations = 19 33 + +Pair time (%) = 0.804576 (1964.91) +Neigh time (%) = 0.0167153 (40.8216) +Comm time (%) = 0.0042932 (10.4847) +Outpt time (%) = 0.0016396 (4.00419) +Other time (%) = -0.786277 (-1920.22) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2710 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2720 1.5334472e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2730 7.4875518e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2740 4.0246374e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 2750 1.582882e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 2760 7.5194123e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 2770 2.7164565e-06 -2213.2973 -2213.2973 -3385.3945 3385.3945 + 2780 1.0700904e-05 -2213.3017 -2213.3017 -3386.0261 3386.0261 + 2790 2.5146356e-05 -2213.3119 -2213.3119 -3384.1796 3384.1796 + 2800 4.3452265e-05 -2213.3323 -2213.3323 -3383.9316 3383.9316 + 2810 1.3473115e-06 -2213.3352 -2213.3352 -3384.9125 3384.9125 + 2820 3.7884306e-07 -2213.3356 -2213.3356 -3384.1341 3384.1341 + 2830 1.4739214e-06 -2213.3364 -2213.3364 -3383.9877 3383.9877 + 2840 5.048003e-08 -2213.3372 -2213.3372 -3383.8083 3383.8083 + 2850 1.138462e-08 -2213.3373 -2213.3373 -3383.2983 3383.2983 + 2860 8.1833893e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944 + 2870 1.031283e-07 -2213.3374 -2213.3374 -3383.2084 3383.2084 + 2874 2.65024e-09 -2213.3374 -2213.3374 -3383.3515 3383.3515 +Loop time of 0.172697 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2957145 -2213.33738081 -2213.33738121 + Force two-norm initial, final = 0.402399 0.00367138 + Force max component initial, final = 0.0392624 0.000342469 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.153516 (88.8931) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140858 (0.815635) +Outpt time (%) = 0.00111842 (0.64762) +Other time (%) = 0.0166543 (9.64362) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2874 0 -2213.3374 -2213.3374 -3383.3515 3383.3515 + 2875 9.4403035e-17 -2213.3374 -2213.3374 -3383.3515 3383.3515 +Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738121 -2213.33738121 -2213.33738121 + Force two-norm initial, final = 0.00367138 0.00367138 + Force max component initial, final = 0.000342469 0.000342469 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (86.6034) +Neigh time (%) = 0 (0) +Comm time (%) = 1.33514e-05 (0.625698) +Outpt time (%) = 0 (0) +Other time (%) = 0.000272512 (12.7709) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2700 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 + 2710 2437.2493 -2026.2525 -2026.2525 16505.187 -16505.187 + 2720 2491.4494 -2030.1356 -2030.1356 16529.361 -16529.361 + 2730 2396.0306 -2024.2446 -2024.2446 17076.319 -17076.319 + 2740 2372.3659 -2023.1318 -2023.1318 16819.662 -16819.662 + 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 +Loop time of 0.119643 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 + 2773 2383.2495 -2213.2838 -2213.2838 12977.326 -12977.326 +Loop time of 0.0548911 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.29580137 -2213.26847823 -2213.28375972 + Force two-norm initial, final = 73.0431 0.766911 + Force max component initial, final = 7.0471 0.106827 + Final line search alpha, max atom move = 0.125 0.0133534 + Iterations, force evaluations = 23 49 + +Pair time (%) = 0.170182 (310.036) +Neigh time (%) = 0.00335884 (6.1191) +Comm time (%) = 0.000928879 (1.69222) +Outpt time (%) = 0.000324726 (0.591582) +Other time (%) = -0.119903 (-218.439) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 + 2760 2427.0521 -2027.674 -2027.674 16662.714 -16662.714 + 2770 2423.6251 -2028.0077 -2028.0077 18196.927 -18196.927 + 2780 2466.7116 -2031.5334 -2031.5334 17771.548 -17771.548 + 2790 2489.738 -2033.9192 -2033.9192 18351.703 -18351.703 + 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 +Loop time of 0.118649 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 + 2824 2453.0846 -2213.2847 -2213.2847 13454.766 -13454.766 +Loop time of 0.0611351 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.59781896 -2213.27199291 -2213.28472251 + Force two-norm initial, final = 70.0792 0.534142 + Force max component initial, final = 6.75299 0.0470804 + Final line search alpha, max atom move = 0.0625 0.00294253 + Iterations, force evaluations = 24 56 + +Pair time (%) = 0.34365 (562.116) +Neigh time (%) = 0.00671792 (10.9887) +Comm time (%) = 0.00189829 (3.10507) +Outpt time (%) = 0.000648499 (1.06076) +Other time (%) = -0.29178 (-477.27) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 + 2810 2337.9933 -2026.2305 -2026.2305 18134.654 -18134.654 + 2820 2353.0121 -2028.4762 -2028.4762 16877.021 -16877.021 + 2830 2471.4568 -2037.6389 -2037.6389 14725.413 -14725.413 + 2840 2451.9267 -2037.9139 -2037.9139 13717.527 -13717.527 + 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 +Loop time of 0.117774 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 + 2873 2248.4655 -2213.289 -2213.289 12047.305 -12047.305 +Loop time of 0.05144 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.0434545 -2213.28086912 -2213.28897016 + Force two-norm initial, final = 71.6733 0.514322 + Force max component initial, final = 6.03009 0.0515269 + Final line search alpha, max atom move = 0.125 0.00644086 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.50674 (985.109) +Neigh time (%) = 0.010052 (19.5411) +Comm time (%) = 0.00278354 (5.41123) +Outpt time (%) = 0.000971794 (1.88918) +Other time (%) = -0.469107 (-911.95) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 + 2860 2233.2704 -2026.3827 -2026.3827 15162.212 -15162.212 + 2870 2292.9258 -2031.4555 -2031.4555 15873.316 -15873.316 + 2880 2360.2695 -2036.9049 -2036.9049 14741.351 -14741.351 + 2890 2386.3179 -2039.562 -2039.562 14247.725 -14247.725 + 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 +Loop time of 0.118538 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 + 2921 2304.6712 -2213.2924 -2213.2924 12446.447 -12446.447 +Loop time of 0.0456779 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2035.02657724 -2213.27711898 -2213.29235697 + Force two-norm initial, final = 69.864 0.559422 + Force max component initial, final = 6.73888 0.0558328 + Final line search alpha, max atom move = 0.125 0.0069791 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.664897 (1455.62) +Neigh time (%) = 0.013386 (29.3052) +Comm time (%) = 0.00361133 (7.90607) +Outpt time (%) = 0.00130892 (2.86554) +Other time (%) = -0.637526 (-1395.7) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.34094 Mbytes +Step Temp PotEng pe Press press + 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 + 2910 2291.6422 -2034.8567 -2034.8567 13542.626 -13542.626 + 2920 2308.8307 -2036.5391 -2036.5391 13162.336 -13162.336 + 2930 2178.5293 -2028.2823 -2028.2823 14668.899 -14668.899 + 2940 2296.3068 -2036.1853 -2036.1853 13937.746 -13937.746 + 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 +Loop time of 0.118081 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.02759 Mbytes +Step Temp PotEng pe Press press + 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 + 2972 2333.9507 -2213.267 -2213.267 12639.459 -12639.459 +Loop time of 0.0502939 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2038.63388289 -2213.25079848 -2213.26696081 + Force two-norm initial, final = 67.626 0.410782 + Force max component initial, final = 6.58942 0.0411416 + Final line search alpha, max atom move = 0.0625 0.00257135 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.82713 (1644.59) +Neigh time (%) = 0.0167482 (33.3006) +Comm time (%) = 0.00449753 (8.94249) +Outpt time (%) = 0.00163507 (3.25104) +Other time (%) = -0.799716 (-1590.09) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14260 ave 14260 max 14260 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14260 +Ave neighs/atom = 27.9061 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2960 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2970 1.5334509e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2980 7.4876818e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2990 4.0249596e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 3000 1.5835302e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 3010 7.5319475e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 3020 2.7406435e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 + 3030 1.1202953e-05 -2213.3018 -2213.3018 -3386.025 3386.025 + 3040 2.4958602e-05 -2213.3121 -2213.3121 -3384.155 3384.155 + 3050 4.1084204e-05 -2213.332 -2213.332 -3384.0447 3384.0447 + 3060 1.8525651e-06 -2213.3347 -2213.3347 -3385.1743 3385.1743 + 3070 4.096729e-07 -2213.3355 -2213.3355 -3384.2666 3384.2666 + 3080 1.9103886e-06 -2213.3365 -2213.3365 -3383.7947 3383.7947 + 3090 1.0906734e-08 -2213.3373 -2213.3373 -3383.0996 3383.0996 + 3100 9.2785612e-09 -2213.3373 -2213.3373 -3383.2363 3383.2363 + 3110 4.9924971e-08 -2213.3374 -2213.3374 -3383.3814 3383.3814 + 3117 6.1950768e-10 -2213.3374 -2213.3374 -3383.3869 3383.3869 +Loop time of 0.167822 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2957145 -2213.33738375 -2213.33738388 + Force two-norm initial, final = 0.402399 0.00355548 + Force max component initial, final = 0.0392624 0.000471793 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.147514 (87.8991) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139213 (0.829526) +Outpt time (%) = 0.00106716 (0.635889) +Other time (%) = 0.0178487 (10.6355) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 3117 0 -2213.3374 -2213.3374 -3383.3869 3383.3869 + 3118 8.8536456e-17 -2213.3374 -2213.3374 -3383.3869 3383.3869 +Loop time of 0.00220394 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738388 -2213.33738388 -2213.33738388 + Force two-norm initial, final = 0.00355548 0.00355548 + Force max component initial, final = 0.000471793 0.000471793 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018599 (84.3899) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.692341) +Outpt time (%) = 0 (0) +Other time (%) = 0.000328779 (14.9178) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.83685 Mbytes +Step Temp PotEng pe Press press + 2950 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 + 2960 2376.5886 -2039.6672 -2039.6672 14165.747 -14165.747 + 2970 2345.2795 -2037.4483 -2037.4483 14560.398 -14560.398 + 2980 2273.1008 -2032.4653 -2032.4653 15624.51 -15624.51 + 2990 2208.6278 -2027.8486 -2027.8486 14867.344 -14867.344 + 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 +Loop time of 0.117953 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.5235 Mbytes +Step Temp PotEng pe Press press + 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 + 3021 2221.2585 -2213.2534 -2213.2534 11868.862 -11868.862 +Loop time of 0.0463531 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.09050397 -2213.23406233 -2213.25337161 + Force two-norm initial, final = 71.2715 0.432517 + Force max component initial, final = 5.99051 0.0906367 + Final line search alpha, max atom move = 0.0561718 0.00509123 + Iterations, force evaluations = 21 40 + +Pair time (%) = 0.160791 (346.882) +Neigh time (%) = 0.00268149 (5.78493) +Comm time (%) = 0.000849962 (1.83367) +Outpt time (%) = 0.000333786 (0.720094) +Other time (%) = -0.118303 (-255.221) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 2 +Dangerous builds = 0 +Loop time of 25.5788 on 1 procs for 21 steps with 511 atoms + +TAD stats: + NEB time (%) = 6.39925 (25.0178) + Dynamics time (%) = 12.7815 (49.9691) + Quench time (%) = 5.57073 (21.7788) + Comm time (%) = 0 (0) + Output time (%) = 0.00895023 (0.0349909) + Other time (%) = 0.815659 (3.18881) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 280 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.1.9Jan12.linux.3 b/examples/tad/log.tad.1.9Jan12.linux.3 new file mode 100644 index 0000000000..9e14db8af6 --- /dev/null +++ b/examples/tad/log.tad.1.9Jan12.linux.3 @@ -0,0 +1,2868 @@ +LAMMPS (10 Jan 2012) +Processor partition = 1 +# temperature accelerated dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperatures +variable tlo equal 1800.0 +variable thi equal 2400.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create ${thi} 5287286 mom yes rot yes dist gaussian +velocity all create 2400 5287286 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nve +fix 2 all langevin ${thi} ${thi} 0.1 48278 +fix 2 all langevin 2400 ${thi} 0.1 48278 +fix 2 all langevin 2400 2400 0.1 48278 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2397.3877 -2211.666 0 -2053.6238 16437.395 + 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 + 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 + 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 + 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 + 50 1355.5121 -2075.899 0 -1986.54 15232.765 + 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 + 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 + 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 + 90 1856.846 -2074.3867 0 -1951.9784 14679.213 + 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 + 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 + 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 + 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 + 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 + 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 + 160 2250.38 -2061.9776 0 -1913.6265 14775.208 + 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 + 180 2133.2342 -2054.0585 0 -1913.43 14703.698 + 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 + 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 + 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 + 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 + 230 2236.7528 -2050.463 0 -1903.0103 15555.164 + 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 + 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 + 260 2315.568 -2051.1362 0 -1898.4877 16359.564 + 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 + 280 2309.251 -2049.7917 0 -1897.5597 14754.994 + 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 + 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 + 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 + 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 + 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 + 340 2310.4682 -2042.508 0 -1890.1957 16597.877 + 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 + 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 + 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 + 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 + 390 2241.238 -2035.6191 0 -1887.8707 16413.388 + 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 + 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 + 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 + 430 2419.621 -2039.4524 0 -1879.9446 17277.841 + 440 2400.3962 -2036.392 0 -1878.1515 17353.749 + 450 2400.084 -2034.8541 0 -1876.6341 17301.395 + 460 2443.232 -2038.2591 0 -1877.1947 15880.125 + 470 2399.563 -2032.3026 0 -1874.117 14524.504 + 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 + 490 2257.134 -2030.7105 0 -1881.9142 13267.538 + 500 2303.4365 -2033.254 0 -1881.4053 13303.626 + 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 + 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 + 530 2244.3528 -2036.563 0 -1888.6093 13611.835 + 540 2289.2186 -2033.577 0 -1882.6656 14593.524 + 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 + 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 + 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 + 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 + 590 2483.692 -2034.8435 0 -1871.1118 16533.816 + 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 + 610 2369.1226 -2030.2599 0 -1874.081 15171.807 + 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 + 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 + 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 + 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 + 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 + 670 2379.955 -2030.0505 0 -1873.1575 15633.06 + 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 + 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 + 700 2475.846 -2034.693 0 -1871.4786 18851.309 + 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 + 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 + 730 2435.1585 -2037.6942 0 -1877.162 16882.364 + 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 + 750 2326.452 -2029.9922 0 -1876.6263 16117.229 + 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 + 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 + 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 + 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 + 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 + 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 + 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 + 830 2323.0047 -2033.1056 0 -1879.967 17703.971 + 840 2498.7372 -2040.984 0 -1876.2606 17876.907 + 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 + 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 + 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 + 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 + 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 + 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 + 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 + 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 + 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 + 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 + 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 + 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 + 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 + 980 2477.0203 -2028.29 0 -1864.9982 14789.439 + 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 + 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 +Loop time of 2.3058 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.22045 (96.2982) +Neigh time (%) = 0.0381374 (1.65398) +Comm time (%) = 0.00928426 (0.402647) +Outpt time (%) = 0.00088644 (0.0384439) +Other time (%) = 0.0370476 (1.60671) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +Memory usage per processor = 4.42542 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 + 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 + 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 +Loop time of 0.0566721 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.94753371 -2213.26863148 -2213.28029768 + Force two-norm initial, final = 70.3784 0.377272 + Force max component initial, final = 5.75308 0.037084 + Final line search alpha, max atom move = 0.0625 0.00231775 + Iterations, force evaluations = 22 50 + +Pair time (%) = 2.27449 (4013.43) +Neigh time (%) = 0.0394623 (69.6327) +Comm time (%) = 0.00973201 (17.1725) +Outpt time (%) = 0.00102448 (1.80774) +Other time (%) = -2.26804 (-4002.04) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 + 1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379 + 1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138 + 1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792 + 1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574 + 1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018 + 1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011 + 1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305 + 1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155 + 1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558 + 1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579 + 1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492 + 1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099 + 1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377 + 1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491 + 1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897 + 1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886 + 1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974 + 1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374 + 1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786 + 1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581 +Loop time of 0.206951 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.17179808 -2213.29319585 -2213.29085797 + Force two-norm initial, final = 11.6554 0.335826 + Force max component initial, final = 6.62337 0.0362959 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.183106 (88.478) +Neigh time (%) = 0.00130606 (0.631094) +Comm time (%) = 0.00165701 (0.800676) +Outpt time (%) = 0.00134087 (0.647914) +Other time (%) = 0.019541 (9.44234) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585 + 1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579 + 1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557 + 1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451 + 1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124 + 1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473 + 1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135 + 1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611 + 1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489 + 1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284 + 1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386 + 1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452 + 1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006 + 1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272 +Loop time of 0.16421 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29085797 -2213.23820957 -2213.23875112 + Force two-norm initial, final = 0.335826 0.00809973 + Force max component initial, final = 0.0362959 0.000736646 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.141213 (85.9953) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129986 (0.791584) +Outpt time (%) = 0.000990629 (0.60327) +Other time (%) = 0.0207067 (12.6099) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 + 1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976 + 1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952 + 1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849 + 1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283 + 1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217 + 1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662 + 1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91 + 1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284 + 1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473 + 1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927 + 1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391 + 1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619 + 1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188 + 1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966 + 1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581 + 1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859 + 1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767 +Loop time of 0.167138 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78775693 -2212.82728644 -2212.827288 + Force two-norm initial, final = 0.997487 0.00937149 + Force max component initial, final = 0.231841 0.00102351 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.151069 (90.3861) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135732 (0.812094) +Outpt time (%) = 0.00107479 (0.643057) +Other time (%) = 0.0136364 (8.15874) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767 + 1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.827288 -2212.827288 -2212.827288 + Force two-norm initial, final = 0.00937371 0.00937371 + Force max component initial, final = 0.00102355 0.00102355 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019362 (89.6754) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.739841) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206947 (9.58481) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 + 1960 8.0693615e-08 -2209.3762 -2209.3762 -3142.2256 3142.2256 + 1970 8.8464021e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526 + 1980 4.3168586e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055 + 1990 2.3126608e-05 -2209.3902 -2209.3902 -3145.9262 3145.9262 + 2000 8.9819028e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676 + 2010 0.00040151573 -2209.6209 -2209.6209 -3207.9128 3207.9128 + 2020 0.0011726103 -2210.098 -2210.098 -3344.7411 3344.7411 + 2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137 + 2040 0.00078571943 -2211.5357 -2211.5357 -3446.0011 3446.0011 + 2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58 + 2060 0.00024646572 -2212.3642 -2212.3642 -3493.4062 3493.4062 + 2070 7.9785049e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533 + 2080 0.00014139966 -2211.6501 -2211.6501 -3498.8228 3498.8228 + 2090 8.8179033e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701 + 2100 5.8560005e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113 + 2110 5.9613318e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939 + 2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555 + 2130 2.1594801e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272 + 2140 1.1837736e-07 -2211.358 -2211.358 -3476.0878 3476.0878 + 2150 6.016045e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638 +Loop time of 0.207419 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.37612147 -2211.33982433 -2211.33982433 + Force two-norm initial, final = 9.66579 0.127962 + Force max component initial, final = 5.33469 0.0713942 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.180259 (86.9056) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163841 (0.789905) +Outpt time (%) = 0.00134635 (0.649097) +Other time (%) = 0.0241754 (11.6554) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638 + 2160 1.4142515e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639 + 2170 1.5504963e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647 + 2180 7.5673771e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681 + 2190 4.0578306e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868 + 2200 1.5811818e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548 + 2210 7.174816e-08 -2211.3398 -2211.3398 -3473.794 3473.794 + 2220 2.1504708e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973 + 2230 1.4681933e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351 + 2240 1.5319066e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509 + 2250 3.8051471e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759 + 2260 3.1536309e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038 + 2263 7.436273e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686 +Loop time of 0.11577 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.33982433 -2211.31748495 -2211.31741581 + Force two-norm initial, final = 0.127962 0.00946178 + Force max component initial, final = 0.0713942 0.00261171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.103365 (89.2853) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000912428 (0.788139) +Outpt time (%) = 0.000724077 (0.625445) +Other time (%) = 0.0107679 (9.30116) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14240 ave 14240 max 14240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14240 +Ave neighs/atom = 27.8669 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 + 2360 9.4000454e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237 + 2370 1.0306238e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212 + 2380 5.031458e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106 + 2390 2.7020258e-07 -2212.7805 -2212.7805 -3607.352 3607.352 + 2400 1.058764e-06 -2212.781 -2212.781 -3607.1382 3607.1382 + 2410 4.9426779e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444 + 2420 1.654706e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273 + 2430 3.9147993e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604 + 2440 2.599912e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477 + 2450 1.9911897e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891 + 2460 1.0451866e-05 -2212.825 -2212.825 -3537.3626 3537.3626 + 2470 1.2480977e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046 + 2480 1.3635312e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031 + 2490 2.854552e-07 -2212.827 -2212.827 -3538.2063 3538.2063 + 2500 4.1826301e-08 -2212.827 -2212.827 -3538.3754 3538.3754 + 2510 2.2559061e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749 + 2520 3.613106e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302 + 2527 2.7240166e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483 +Loop time of 0.178834 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78036278 -2212.82727357 -2212.82727535 + Force two-norm initial, final = 1.04323 0.00967124 + Force max component initial, final = 0.23682 0.00197849 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.160984 (90.0185) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143433 (0.802044) +Outpt time (%) = 0.00115323 (0.644861) +Other time (%) = 0.0152628 (8.53464) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2530 6.5117747e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2540 1.9545235e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2550 1.6784108e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2560 7.7534117e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482 + 2570 4.0273262e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478 + 2580 1.5728048e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465 + 2584 2.9457297e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449 +Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727535 -2212.82727544 -2212.82727546 + Force two-norm initial, final = 0.010164 0.00999439 + Force max component initial, final = 0.00221896 0.00221473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.0531199 (90.2094) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000482321 (0.819088) +Outpt time (%) = 0.000423193 (0.718676) +Other time (%) = 0.00485969 (8.25283) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 + 2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554 + 2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719 + 2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377 + 2840 3.0146991e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621 + 2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417 + 2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904 + 2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773 + 2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277 + 2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378 + 2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023 + 2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.818 3480.818 + 2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632 + 2930 0.00024444951 -2211.5607 -2211.5607 -3445.2075 3445.2075 + 2940 1.2317244e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284 + 2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261 + 2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589 + 2970 1.6690579e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058 + 2980 4.4074837e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467 + 2990 1.5269423e-06 -2211.284 -2211.284 -3473.9852 3473.9852 + 3000 8.0527694e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674 +Loop time of 0.208158 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.84830981 -2211.29722847 -2211.29722847 + Force two-norm initial, final = 11.0399 0.0851206 + Force max component initial, final = 6.46908 0.0426169 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.180782 (86.8486) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163007 (0.783092) +Outpt time (%) = 0.0013473 (0.647251) +Other time (%) = 0.0243983 (11.7211) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674 + 3010 6.2579993e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674 + 3020 6.860886e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668 + 3030 3.348551e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645 + 3040 1.79564e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519 + 3050 6.9975603e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058 + 3060 3.1771832e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753 + 3070 9.5376116e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213 + 3080 9.2928516e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887 + 3090 1.4617599e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725 + 3100 2.7727432e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436 + 3105 3.4708892e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206 +Loop time of 0.109678 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.29722847 -2211.28141339 -2211.28152071 + Force two-norm initial, final = 0.0851206 0.00924307 + Force max component initial, final = 0.0426169 0.00347619 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0961735 (87.6871) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000856161 (0.780613) +Outpt time (%) = 0.000671625 (0.612361) +Other time (%) = 0.0119767 (10.9199) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14240 ave 14240 max 14240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14240 +Ave neighs/atom = 27.8669 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2212.7465 -2212.7465 -3601.6034 3601.6034 + 1660 9.4000614e-10 -2212.7465 -2212.7465 -3601.6032 3601.6032 + 1670 1.0306268e-08 -2212.7466 -2212.7466 -3601.6008 3601.6008 + 1680 5.0314608e-08 -2212.7466 -2212.7466 -3601.5904 3601.5904 + 1690 2.7020746e-07 -2212.7467 -2212.7467 -3601.5334 3601.5334 + 1700 1.0586915e-06 -2212.7472 -2212.7472 -3601.325 3601.325 + 1710 4.9436645e-06 -2212.7496 -2212.7496 -3600.2607 3600.2607 + 1720 1.6514572e-05 -2212.7568 -2212.7568 -3596.4792 3596.4792 + 1730 4.0897496e-05 -2212.7747 -2212.7747 -3578.5679 3578.5679 + 1740 4.4588681e-05 -2212.7907 -2212.7907 -3557.2617 3557.2617 + 1750 6.4625819e-05 -2212.816 -2212.816 -3528.6165 3528.6165 + 1760 9.4741151e-06 -2212.8245 -2212.8245 -3524.6622 3524.6622 + 1770 1.0268537e-06 -2212.8259 -2212.8259 -3527.2528 3527.2528 + 1780 1.6684885e-06 -2212.8266 -2212.8266 -3530.4885 3530.4885 + 1790 2.8092461e-07 -2212.827 -2212.827 -3536.6513 3536.6513 + 1800 4.0027444e-08 -2212.8272 -2212.8272 -3537.5148 3537.5148 + 1810 1.2516819e-07 -2212.8272 -2212.8272 -3537.7554 3537.7554 + 1820 2.0383828e-07 -2212.8273 -2212.8273 -3538.1122 3538.1122 + 1824 3.1676011e-08 -2212.8273 -2212.8273 -3538.1436 3538.1436 +Loop time of 0.17471 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74654678 -2212.82727936 -2212.82728315 + Force two-norm initial, final = 1.04323 0.00661539 + Force max component initial, final = 0.254204 0.000714038 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.158121 (90.5049) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143933 (0.823841) +Outpt time (%) = 0.00115037 (0.658445) +Other time (%) = 0.0139992 (8.01283) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1824 0 -2212.8273 -2212.8273 -3538.1436 3538.1436 + 1825 3.1092486e-16 -2212.8273 -2212.8273 -3538.1436 3538.1436 +Loop time of 0.00213814 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728315 -2212.82728315 -2212.82728315 + Force two-norm initial, final = 0.00666292 0.00666292 + Force max component initial, final = 0.000688685 0.000688685 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019238 (89.9755) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.747101) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198364 (9.27743) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2212.7443 -2212.7443 -3602.0329 3602.0329 + 1760 9.3930794e-10 -2212.7443 -2212.7443 -3602.0327 3602.0327 + 1770 1.0298617e-08 -2212.7443 -2212.7443 -3602.0304 3602.0304 + 1780 5.0277573e-08 -2212.7444 -2212.7444 -3602.0202 3602.0202 + 1790 2.7001327e-07 -2212.7445 -2212.7445 -3601.9643 3601.9643 + 1800 1.0580884e-06 -2212.745 -2212.745 -3601.7604 3601.7604 + 1810 4.9426779e-06 -2212.7473 -2212.7473 -3600.7179 3600.7179 + 1820 1.6563318e-05 -2212.7545 -2212.7545 -3596.9979 3596.9979 + 1830 4.0911532e-05 -2212.772 -2212.772 -3579.1566 3579.1566 + 1840 4.3281604e-05 -2212.7877 -2212.7877 -3558.9167 3558.9167 + 1850 6.4859409e-05 -2212.8147 -2212.8147 -3531.3285 3531.3285 + 1860 9.8407035e-06 -2212.8244 -2212.8244 -3526.2049 3526.2049 + 1870 1.2810989e-06 -2212.8258 -2212.8258 -3527.8228 3527.8228 + 1880 1.9293061e-06 -2212.8265 -2212.8265 -3531.3226 3531.3226 + 1890 3.1518079e-07 -2212.827 -2212.827 -3537.0552 3537.0552 + 1900 5.8880786e-08 -2212.8271 -2212.8271 -3537.5947 3537.5947 + 1910 1.764569e-07 -2212.8272 -2212.8272 -3537.7972 3537.7972 + 1920 1.5692386e-08 -2212.8272 -2212.8272 -3537.9972 3537.9972 + 1929 5.0544058e-08 -2212.8273 -2212.8273 -3538.0987 3538.0987 +Loop time of 0.181161 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74432532 -2212.82725058 -2212.82725594 + Force two-norm initial, final = 1.04284 0.00725925 + Force max component initial, final = 0.261627 0.000611234 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.163575 (90.2928) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00147629 (0.814903) +Outpt time (%) = 0.00115848 (0.639473) +Other time (%) = 0.014951 (8.25287) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1929 0 -2212.8273 -2212.8273 -3538.0987 3538.0987 + 1930 3.6904458e-16 -2212.8273 -2212.8273 -3538.0987 3538.0987 +Loop time of 0.00228596 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82725594 -2212.82725594 -2212.82725594 + Force two-norm initial, final = 0.00725899 0.00725899 + Force max component initial, final = 0.000610943 0.000610943 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00206995 (90.5507) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.792657) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (8.65665) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7409 -2212.7409 -3602.3118 3602.3118 + 1860 9.3218783e-10 -2212.7409 -2212.7409 -3602.3116 3602.3116 + 1870 1.0220559e-08 -2212.7409 -2212.7409 -3602.3092 3602.3092 + 1880 4.9896582e-08 -2212.7409 -2212.7409 -3602.2989 3602.2989 + 1890 2.6797108e-07 -2212.741 -2212.741 -3602.242 3602.242 + 1900 1.0501161e-06 -2212.7415 -2212.7415 -3602.0342 3602.0342 + 1910 4.9067176e-06 -2212.7439 -2212.7439 -3600.9728 3600.9728 + 1920 1.6449616e-05 -2212.751 -2212.751 -3597.193 3597.193 + 1930 4.1022566e-05 -2212.7687 -2212.7687 -3579.1467 3579.1467 + 1940 4.3755053e-05 -2212.7848 -2212.7848 -3557.7312 3557.7312 + 1950 7.078731e-05 -2212.8137 -2212.8137 -3529.5425 3529.5425 + 1960 9.4220159e-06 -2212.8246 -2212.8246 -3525.2112 3525.2112 + 1970 1.0413433e-06 -2212.826 -2212.826 -3527.6952 3527.6952 + 1980 1.4497629e-06 -2212.8266 -2212.8266 -3530.8369 3530.8369 + 1990 2.1608992e-07 -2212.827 -2212.827 -3536.6685 3536.6685 + 2000 3.7060311e-08 -2212.8271 -2212.8271 -3537.3414 3537.3414 + 2010 1.3041245e-07 -2212.8272 -2212.8272 -3537.6885 3537.6885 + 2020 2.4337927e-07 -2212.8273 -2212.8273 -3538.2372 3538.2372 + 2024 3.8389593e-08 -2212.8273 -2212.8273 -3538.2481 3538.2481 +Loop time of 0.173934 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74085978 -2212.82727103 -2212.82727561 + Force two-norm initial, final = 1.03888 0.00730227 + Force max component initial, final = 0.258546 0.000702439 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.158031 (90.8569) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139952 (0.804625) +Outpt time (%) = 0.00114179 (0.656448) +Other time (%) = 0.0133617 (7.68205) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2024 0 -2212.8273 -2212.8273 -3538.2481 3538.2481 + 2025 3.7605541e-16 -2212.8273 -2212.8273 -3538.2481 3538.2481 +Loop time of 0.00217104 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727561 -2212.82727561 -2212.82727561 + Force two-norm initial, final = 0.00732762 0.00732762 + Force max component initial, final = 0.000708779 0.000708779 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193 (88.8974) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.790687) +Outpt time (%) = 0 (0) +Other time (%) = 0.000223875 (10.3119) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2212.701 -2212.701 -3607.4177 3607.4177 + 1960 9.4604168e-10 -2212.701 -2212.701 -3607.4174 3607.4174 + 1970 1.0372486e-08 -2212.701 -2212.701 -3607.415 3607.415 + 1980 5.063893e-08 -2212.7011 -2212.7011 -3607.4046 3607.4046 + 1990 2.7197854e-07 -2212.7012 -2212.7012 -3607.3471 3607.3471 + 2000 1.0660863e-06 -2212.7017 -2212.7017 -3607.1375 3607.1375 + 2010 4.9885329e-06 -2212.7041 -2212.7041 -3606.0673 3606.0673 + 2020 1.6808323e-05 -2212.7114 -2212.7114 -3602.2731 3602.2731 + 2030 4.4419355e-05 -2212.731 -2212.731 -3584.4421 3584.4421 + 2040 6.2401682e-05 -2212.7551 -2212.7551 -3562.6614 3562.6614 + 2050 0.00012167283 -2212.8062 -2212.8062 -3531.9513 3531.9513 + 2060 1.0081073e-05 -2212.8247 -2212.8247 -3523.8122 3523.8122 + 2070 1.0033296e-06 -2212.826 -2212.826 -3527.9614 3527.9614 + 2080 1.3888728e-06 -2212.8266 -2212.8266 -3530.5708 3530.5708 + 2090 1.4560774e-07 -2212.8271 -2212.8271 -3536.3532 3536.3532 + 2100 2.5735043e-08 -2212.8271 -2212.8271 -3537.1122 3537.1122 + 2110 1.2648341e-07 -2212.8272 -2212.8272 -3537.4224 3537.4224 + 2120 1.8532517e-07 -2212.8273 -2212.8273 -3538.2162 3538.2162 + 2124 3.5258057e-08 -2212.8273 -2212.8273 -3538.1707 3538.1707 +Loop time of 0.174277 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.70102013 -2212.82727346 -2212.82727762 + Force two-norm initial, final = 1.04658 0.00710228 + Force max component initial, final = 0.272824 0.000711432 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.158331 (90.8504) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140953 (0.808788) +Outpt time (%) = 0.00114846 (0.658987) +Other time (%) = 0.0133877 (7.68185) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2124 0 -2212.8273 -2212.8273 -3538.1707 3538.1707 + 2125 3.5278239e-16 -2212.8273 -2212.8273 -3538.1707 3538.1707 +Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727762 -2212.82727762 -2212.82727762 + Force two-norm initial, final = 0.00709725 0.00709725 + Force max component initial, final = 0.000711227 0.000711227 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193596 (89.5062) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.793651) +Outpt time (%) = 0 (0) +Other time (%) = 0.000209808 (9.70018) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2212.7477 -2212.7477 -3601.2371 3601.2371 + 2060 9.4229082e-10 -2212.7477 -2212.7477 -3601.2368 3601.2368 + 2070 1.0331328e-08 -2212.7477 -2212.7477 -3601.2345 3601.2345 + 2080 5.0437465e-08 -2212.7477 -2212.7477 -3601.2243 3601.2243 + 2090 2.7087663e-07 -2212.7478 -2212.7478 -3601.1681 3601.1681 + 2100 1.0615619e-06 -2212.7483 -2212.7483 -3600.9631 3600.9631 + 2110 4.9605787e-06 -2212.7507 -2212.7507 -3599.9148 3599.9148 + 2120 1.6652386e-05 -2212.7579 -2212.7579 -3596.1688 3596.1688 + 2130 4.1361136e-05 -2212.7754 -2212.7754 -3578.0601 3578.0601 + 2140 4.0875006e-05 -2212.7903 -2212.7903 -3556.581 3556.581 + 2150 6.1383841e-05 -2212.8152 -2212.8152 -3528.9032 3528.9032 + 2160 1.2974418e-05 -2212.8221 -2212.8221 -3520.7743 3520.7743 + 2170 7.3701531e-07 -2212.8262 -2212.8262 -3527.4522 3527.4522 + 2180 1.4109316e-06 -2212.8268 -2212.8268 -3531.5654 3531.5654 + 2190 4.2038679e-08 -2212.827 -2212.827 -3540.0635 3540.0635 + 2200 4.2279714e-08 -2212.8272 -2212.8272 -3540.5317 3540.5317 + 2210 1.3480735e-07 -2212.8273 -2212.8273 -3539.1292 3539.1292 + 2216 1.0707065e-08 -2212.8273 -2212.8273 -3538.4124 3538.4124 +Loop time of 0.166266 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74766185 -2212.82728376 -2212.8272856 + Force two-norm initial, final = 1.0445 0.00980696 + Force max component initial, final = 0.255151 0.000921796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.151087 (90.8708) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133705 (0.804164) +Outpt time (%) = 0.0010612 (0.638255) +Other time (%) = 0.0127804 (7.68674) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2216 0 -2212.8273 -2212.8273 -3538.4124 3538.4124 + 2217 6.7914337e-16 -2212.8273 -2212.8273 -3538.4124 3538.4124 +Loop time of 0.00213909 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.8272856 -2212.8272856 -2212.8272856 + Force two-norm initial, final = 0.00984731 0.00984731 + Force max component initial, final = 0.000927892 0.000927892 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192404 (89.9465) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.802497) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (9.251) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7844 -2212.7844 -3598.8836 3598.8836 + 1860 8.3273907e-10 -2212.7844 -2212.7844 -3598.8834 3598.8834 + 1870 9.1301617e-09 -2212.7844 -2212.7844 -3598.881 3598.881 + 1880 4.4572408e-08 -2212.7844 -2212.7844 -3598.8707 3598.8707 + 1890 2.3935357e-07 -2212.7845 -2212.7845 -3598.814 3598.814 + 1900 9.3758754e-07 -2212.785 -2212.785 -3598.6071 3598.6071 + 1910 4.372465e-06 -2212.7871 -2212.7871 -3597.551 3597.551 + 1920 1.4535503e-05 -2212.7934 -2212.7934 -3593.8025 3593.8025 + 1930 3.3898477e-05 -2212.8079 -2212.8079 -3576.0775 3576.0775 + 1940 2.731935e-05 -2212.817 -2212.817 -3556.5166 3556.5166 + 1950 1.9915629e-05 -2212.8227 -2212.8227 -3530.2739 3530.2739 + 1960 8.0165301e-06 -2212.8248 -2212.8248 -3527.27 3527.27 + 1970 9.6184025e-07 -2212.8262 -2212.8262 -3527.6888 3527.6888 + 1980 1.5110624e-06 -2212.8268 -2212.8268 -3531.5819 3531.5819 + 1990 1.1906911e-07 -2212.8272 -2212.8272 -3536.8234 3536.8234 + 2000 1.8726705e-07 -2212.8272 -2212.8272 -3537.6228 3537.6228 + 2010 2.0047296e-08 -2212.8272 -2212.8272 -3537.6451 3537.6451 + 2020 1.0096701e-07 -2212.8273 -2212.8273 -3538.1408 3538.1408 +Loop time of 0.172783 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78439479 -2212.82726967 -2212.82727801 + Force two-norm initial, final = 0.981907 0.00857419 + Force max component initial, final = 0.210156 0.000717184 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.155394 (89.9358) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137472 (0.795635) +Outpt time (%) = 0.00106168 (0.614458) +Other time (%) = 0.0149529 (8.65415) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2020 0 -2212.8273 -2212.8273 -3538.1408 3538.1408 + 2021 5.2713278e-16 -2212.8273 -2212.8273 -3538.1408 3538.1408 +Loop time of 0.00216889 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727801 -2212.82727801 -2212.82727801 + Force two-norm initial, final = 0.00867555 0.00867555 + Force max component initial, final = 0.000710864 0.000710864 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192881 (88.9304) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.703529) +Outpt time (%) = 0 (0) +Other time (%) = 0.000224829 (10.3661) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2212.7563 -2212.7563 -3606.367 3606.367 + 2060 9.8546723e-10 -2212.7563 -2212.7563 -3606.3668 3606.3668 + 2070 1.0804697e-08 -2212.7563 -2212.7563 -3606.3643 3606.3643 + 2080 5.2747885e-08 -2212.7563 -2212.7563 -3606.3535 3606.3535 + 2090 2.8327111e-07 -2212.7565 -2212.7565 -3606.294 3606.294 + 2100 1.1098828e-06 -2212.757 -2212.757 -3606.0769 3606.0769 + 2110 5.181639e-06 -2212.7595 -2212.7595 -3604.9673 3604.9673 + 2120 1.7327804e-05 -2212.767 -2212.767 -3601.0121 3601.0121 + 2130 4.2843615e-05 -2212.7849 -2212.7849 -3581.9658 3581.9658 + 2140 3.9281494e-05 -2212.7985 -2212.7985 -3560.5443 3560.5443 + 2150 4.5195215e-05 -2212.8168 -2212.8168 -3536.0303 3536.0303 + 2160 1.1535088e-05 -2212.8222 -2212.8222 -3525.2346 3525.2346 + 2170 2.9740145e-06 -2212.826 -2212.826 -3530.516 3530.516 + 2180 1.4603167e-07 -2212.8263 -2212.8263 -3530.0834 3530.0834 + 2190 5.3007071e-07 -2212.8266 -2212.8266 -3532.4657 3532.4657 + 2200 8.8313954e-07 -2212.827 -2212.827 -3535.2864 3535.2864 + 2210 1.5862933e-07 -2212.8272 -2212.8272 -3537.7765 3537.7765 + 2220 3.0543249e-08 -2212.8272 -2212.8272 -3537.9732 3537.9732 + 2227 6.4754779e-08 -2212.8272 -2212.8272 -3538.1938 3538.1938 +Loop time of 0.177604 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.7562919 -2212.82724285 -2212.8272487 + Force two-norm initial, final = 1.06816 0.00883167 + Force max component initial, final = 0.23287 0.00083182 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.16135 (90.8482) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145006 (0.816458) +Outpt time (%) = 0.00114036 (0.642078) +Other time (%) = 0.0136635 (7.69326) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2227 0 -2212.8272 -2212.8272 -3538.1938 3538.1938 + 2228 5.4998226e-16 -2212.8272 -2212.8272 -3538.1938 3538.1938 +Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.8272487 -2212.8272487 -2212.8272487 + Force two-norm initial, final = 0.00886158 0.00886158 + Force max component initial, final = 0.00085675 0.00085675 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192976 (89.3377) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.794702) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213146 (9.86755) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2212.7781 -2212.7781 -3596.5092 3596.5092 + 2260 9.3935874e-10 -2212.7781 -2212.7781 -3596.509 3596.509 + 2270 1.0299153e-08 -2212.7782 -2212.7782 -3596.5066 3596.5066 + 2280 5.027928e-08 -2212.7782 -2212.7782 -3596.4964 3596.4964 + 2290 2.7000503e-07 -2212.7783 -2212.7783 -3596.4401 3596.4401 + 2300 1.0576227e-06 -2212.7788 -2212.7788 -3596.2347 3596.2347 + 2310 4.9341657e-06 -2212.7812 -2212.7812 -3595.1869 3595.1869 + 2320 1.640447e-05 -2212.7884 -2212.7884 -3591.4826 3591.4826 + 2330 4.0183982e-05 -2212.806 -2212.806 -3574.1765 3574.1765 + 2340 3.4895416e-05 -2212.8169 -2212.8169 -3555.3513 3555.3513 + 2350 2.198385e-05 -2212.8224 -2212.8224 -3529.346 3529.346 + 2360 8.0496632e-06 -2212.8248 -2212.8248 -3528.8468 3528.8468 + 2370 1.0182123e-06 -2212.8262 -2212.8262 -3529.0755 3529.0755 + 2380 1.6069444e-06 -2212.8268 -2212.8268 -3532.335 3532.335 + 2390 1.4277979e-07 -2212.8271 -2212.8271 -3537.0507 3537.0507 + 2400 2.0331147e-07 -2212.8272 -2212.8272 -3537.8411 3537.8411 + 2410 2.4390206e-08 -2212.8272 -2212.8272 -3537.8685 3537.8685 + 2420 1.1454025e-07 -2212.8273 -2212.8273 -3538.1918 3538.1918 +Loop time of 0.170927 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77814598 -2212.82726385 -2212.82727753 + Force two-norm initial, final = 1.04287 0.00937992 + Force max component initial, final = 0.218919 0.000843657 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.15482 (90.5766) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137043 (0.801763) +Outpt time (%) = 0.00105953 (0.619874) +Other time (%) = 0.0136771 (8.00173) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2420 0 -2212.8273 -2212.8273 -3538.1918 3538.1918 + 2421 6.2353873e-16 -2212.8273 -2212.8273 -3538.1918 3538.1918 +Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727753 -2212.82727753 -2212.82727753 + Force two-norm initial, final = 0.00943558 0.00943558 + Force max component initial, final = 0.000842431 0.000842431 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193024 (89.3204) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.794351) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213623 (9.88526) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2212.7776 -2212.7776 -3603.0653 3603.0653 + 2460 8.5388544e-10 -2212.7776 -2212.7776 -3603.0651 3603.0651 + 2470 9.3620219e-09 -2212.7776 -2212.7776 -3603.0627 3603.0627 + 2480 4.5704639e-08 -2212.7776 -2212.7776 -3603.052 3603.052 + 2490 2.4544151e-07 -2212.7778 -2212.7778 -3602.9937 3602.9937 + 2500 9.615781e-07 -2212.7782 -2212.7782 -3602.7808 3602.7808 + 2510 4.4872302e-06 -2212.7804 -2212.7804 -3601.694 3601.694 + 2520 1.4968859e-05 -2212.7869 -2212.7869 -3597.8374 3597.8374 + 2530 3.5863502e-05 -2212.802 -2212.802 -3579.5549 3579.5549 + 2540 3.0076339e-05 -2212.8119 -2212.8119 -3559.5877 3559.5877 + 2550 2.5992753e-05 -2212.8208 -2212.8208 -3535.0892 3535.0892 + 2560 9.5519553e-06 -2212.823 -2212.823 -3528.6574 3528.6574 + 2570 2.569882e-06 -2212.8262 -2212.8262 -3531.6805 3531.6805 + 2580 1.3329467e-07 -2212.8264 -2212.8264 -3531.4277 3531.4277 + 2590 4.7522762e-07 -2212.8267 -2212.8267 -3533.37 3533.37 + 2600 7.8704099e-07 -2212.8271 -2212.8271 -3535.8629 3535.8629 + 2610 1.5934977e-07 -2212.8272 -2212.8272 -3538.0236 3538.0236 + 2620 3.1321529e-08 -2212.8272 -2212.8272 -3538.2064 3538.2064 + 2627 5.7057414e-08 -2212.8273 -2212.8273 -3538.3857 3538.3857 +Loop time of 0.177712 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77761494 -2212.82725957 -2212.82726444 + Force two-norm initial, final = 0.994296 0.00773284 + Force max component initial, final = 0.202592 0.000744469 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.161382 (90.811) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144553 (0.813413) +Outpt time (%) = 0.00112677 (0.634041) +Other time (%) = 0.0137577 (7.74158) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2627 0 -2212.8273 -2212.8273 -3538.3857 3538.3857 + 2628 4.1699608e-16 -2212.8273 -2212.8273 -3538.3857 3538.3857 +Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726444 -2212.82726444 -2212.82726444 + Force two-norm initial, final = 0.00771619 0.00771619 + Force max component initial, final = 0.000725268 0.000725268 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019331 (89.4528) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.70609) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212669 (9.84113) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2212.7672 -2212.7672 -3595.4174 3595.4174 + 1960 8.6011971e-10 -2212.7672 -2212.7672 -3595.4171 3595.4171 + 1970 9.430389e-09 -2212.7672 -2212.7672 -3595.4148 3595.4148 + 1980 4.6038818e-08 -2212.7673 -2212.7673 -3595.4044 3595.4044 + 1990 2.4724631e-07 -2212.7674 -2212.7674 -3595.3477 3595.3477 + 2000 9.6883669e-07 -2212.7678 -2212.7678 -3595.1406 3595.1406 + 2010 4.5247631e-06 -2212.77 -2212.77 -3594.0827 3594.0827 + 2020 1.5154301e-05 -2212.7766 -2212.7766 -3590.3158 3590.3158 + 2030 3.7110939e-05 -2212.7922 -2212.7922 -3572.2611 3572.2611 + 2040 3.5216811e-05 -2212.8047 -2212.8047 -3550.7804 3550.7804 + 2050 3.7077899e-05 -2212.8188 -2212.8188 -3517.7471 3517.7471 + 2060 1.0624876e-05 -2212.8223 -2212.8223 -3511.1085 3511.1085 + 2070 7.8295407e-07 -2212.8258 -2212.8258 -3517.3933 3517.3933 + 2080 2.0335511e-06 -2212.8266 -2212.8266 -3524.6163 3524.6163 + 2090 1.0659248e-07 -2212.8271 -2212.8271 -3533.0006 3533.0006 + 2100 1.6736506e-07 -2212.8272 -2212.8272 -3534.5642 3534.5642 + 2110 3.1970548e-08 -2212.8272 -2212.8272 -3535.0208 3535.0208 + 2120 8.8673822e-08 -2212.8273 -2212.8273 -3536.2291 3536.2291 + 2125 1.1386806e-08 -2212.8273 -2212.8273 -3536.5516 3536.5516 +Loop time of 0.175844 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76723272 -2212.82726619 -2212.8272681 + Force two-norm initial, final = 0.997919 0.00966941 + Force max component initial, final = 0.221204 0.000778797 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.158948 (90.3913) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145221 (0.82585) +Outpt time (%) = 0.00113249 (0.64403) +Other time (%) = 0.0143116 (8.13878) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2125 0 -2212.8273 -2212.8273 -3536.5516 3536.5516 + 2126 6.5452564e-16 -2212.8273 -2212.8273 -3536.5516 3536.5516 +Loop time of 0.00217485 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.8272681 -2212.8272681 -2212.8272681 + Force two-norm initial, final = 0.00966719 0.00966719 + Force max component initial, final = 0.000852178 0.000852178 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192189 (88.3688) +Neigh time (%) = 0 (0) +Comm time (%) = 1.54972e-05 (0.712563) +Outpt time (%) = 0 (0) +Other time (%) = 0.000237465 (10.9187) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2212.7558 -2212.7558 -3589.1972 3589.1972 + 2060 8.6872902e-10 -2212.7558 -2212.7558 -3589.197 3589.197 + 2070 9.5247971e-09 -2212.7558 -2212.7558 -3589.1946 3589.1946 + 2080 4.6500249e-08 -2212.7559 -2212.7559 -3589.184 3589.184 + 2090 2.4973602e-07 -2212.756 -2212.756 -3589.1263 3589.1263 + 2100 9.7884052e-07 -2212.7564 -2212.7564 -3588.9153 3588.9153 + 2110 4.5756771e-06 -2212.7586 -2212.7586 -3587.8372 3587.8372 + 2120 1.5401995e-05 -2212.7653 -2212.7653 -3583.9891 3583.9891 + 2130 3.804169e-05 -2212.7811 -2212.7811 -3565.4124 3565.4124 + 2140 3.6456334e-05 -2212.7943 -2212.7943 -3543.7463 3543.7463 + 2150 5.0119014e-05 -2212.8148 -2212.8148 -3517.4618 3517.4618 + 2160 8.1863718e-06 -2212.8242 -2212.8242 -3521.8045 3521.8045 + 2170 1.084094e-06 -2212.8256 -2212.8256 -3522.2051 3522.2051 + 2180 1.6389327e-06 -2212.8263 -2212.8263 -3527.052 3527.052 + 2190 2.6408137e-07 -2212.8269 -2212.8269 -3534.4093 3534.4093 + 2200 6.1361333e-08 -2212.827 -2212.827 -3534.9652 3534.9652 + 2210 2.234694e-07 -2212.8271 -2212.8271 -3535.6729 3535.6729 + 2220 1.8071579e-08 -2212.8272 -2212.8272 -3536.4643 3536.4643 + 2230 8.6093456e-08 -2212.8272 -2212.8272 -3536.8065 3536.8065 + 2236 1.5241883e-08 -2212.8272 -2212.8272 -3536.8451 3536.8451 +Loop time of 0.190585 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75582978 -2212.82721502 -2212.82721639 + Force two-norm initial, final = 1.0029 0.00951366 + Force max component initial, final = 0.226947 0.000827148 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.170254 (89.3321) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0015254 (0.800379) +Outpt time (%) = 0.00120544 (0.632497) +Other time (%) = 0.0176005 (9.23501) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2236 0 -2212.8272 -2212.8272 -3536.8451 3536.8451 + 2237 6.4102905e-16 -2212.8272 -2212.8272 -3536.8451 3536.8451 +Loop time of 0.0022192 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82721639 -2212.82721639 -2212.82721639 + Force two-norm initial, final = 0.009567 0.009567 + Force max component initial, final = 0.000935961 0.000935961 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193906 (87.3765) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.666094) +Outpt time (%) = 0 (0) +Other time (%) = 0.00026536 (11.9575) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2212.7535 -2212.7535 -3583.8872 3583.8872 + 2160 9.7769889e-10 -2212.7535 -2212.7535 -3583.887 3583.887 + 2170 1.0719523e-08 -2212.7536 -2212.7536 -3583.8847 3583.8847 + 2180 5.2332416e-08 -2212.7536 -2212.7536 -3583.8747 3583.8747 + 2190 2.8104197e-07 -2212.7537 -2212.7537 -3583.8201 3583.8201 + 2200 1.1013371e-06 -2212.7542 -2212.7542 -3583.6202 3583.6202 + 2210 5.1427729e-06 -2212.7567 -2212.7567 -3582.5954 3582.5954 + 2220 1.7258646e-05 -2212.7641 -2212.7641 -3578.8933 3578.8933 + 2230 4.1629525e-05 -2212.7811 -2212.7811 -3560.3605 3560.3605 + 2240 3.8236159e-05 -2212.7949 -2212.7949 -3537.9279 3537.9279 + 2250 4.7557104e-05 -2212.8146 -2212.8146 -3506.5649 3506.5649 + 2260 1.4588369e-05 -2212.8211 -2212.8211 -3509.694 3509.694 + 2270 1.2048724e-06 -2212.8254 -2212.8254 -3514.9749 3514.9749 + 2280 2.0197893e-06 -2212.8264 -2212.8264 -3522.4036 3522.4036 + 2290 3.652527e-07 -2212.827 -2212.827 -3532.1406 3532.1406 + 2300 6.1390552e-08 -2212.8271 -2212.8271 -3532.5602 3532.5602 + 2310 1.8866537e-07 -2212.8271 -2212.8271 -3533.9363 3533.9363 + 2320 2.8477e-08 -2212.8272 -2212.8272 -3535.2053 3535.2053 + 2330 7.7057317e-09 -2212.8272 -2212.8272 -3535.3383 3535.3383 + 2333 1.2685828e-08 -2212.8272 -2212.8272 -3535.3704 3535.3704 +Loop time of 0.185613 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75354652 -2212.82721983 -2212.82722076 + Force two-norm initial, final = 1.06394 0.00990034 + Force max component initial, final = 0.242878 0.00107295 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.167192 (90.0759) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148153 (0.798184) +Outpt time (%) = 0.00122046 (0.657532) +Other time (%) = 0.0157185 (8.46841) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2333 0 -2212.8272 -2212.8272 -3535.3704 3535.3704 + 2334 6.8366145e-16 -2212.8272 -2212.8272 -3535.3704 3535.3704 +Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82722076 -2212.82722076 -2212.82722076 + Force two-norm initial, final = 0.00988001 0.00988001 + Force max component initial, final = 0.000993445 0.000993445 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00194001 (89.4864) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.736831) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211954 (9.77675) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2212.7786 -2212.7786 -3593.3768 3593.3768 + 2260 8.5752917e-10 -2212.7786 -2212.7786 -3593.3766 3593.3766 + 2270 9.4019739e-09 -2212.7786 -2212.7786 -3593.3742 3593.3742 + 2280 4.5899856e-08 -2212.7787 -2212.7787 -3593.3636 3593.3636 + 2290 2.4649232e-07 -2212.7788 -2212.7788 -3593.3055 3593.3055 + 2300 9.6578298e-07 -2212.7792 -2212.7792 -3593.0933 3593.0933 + 2310 4.5078204e-06 -2212.7814 -2212.7814 -3592.0094 3592.0094 + 2320 1.5066846e-05 -2212.7879 -2212.7879 -3588.1486 3588.1486 + 2330 3.5909552e-05 -2212.8028 -2212.8028 -3569.5943 3569.5943 + 2340 2.7917728e-05 -2212.8122 -2212.8122 -3548.4317 3548.4317 + 2350 2.4837968e-05 -2212.8206 -2212.8206 -3521.046 3521.046 + 2360 9.9290705e-06 -2212.8229 -2212.8229 -3519.8443 3519.8443 + 2370 8.0574541e-07 -2212.8261 -2212.8261 -3523.8084 3523.8084 + 2380 1.7755408e-06 -2212.8268 -2212.8268 -3529.1552 3529.1552 + 2390 2.493642e-07 -2212.8272 -2212.8272 -3536.0557 3536.0557 + 2400 3.753118e-08 -2212.8272 -2212.8272 -3536.5132 3536.5132 + 2410 1.1265954e-07 -2212.8272 -2212.8272 -3537.0297 3537.0297 + 2420 1.661578e-08 -2212.8273 -2212.8273 -3537.2181 3537.2181 + 2421 2.0205679e-08 -2212.8273 -2212.8273 -3537.2407 3537.2407 +Loop time of 0.170142 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77863586 -2212.82726903 -2212.82727074 + Force two-norm initial, final = 0.996415 0.00886008 + Force max component initial, final = 0.226541 0.000845429 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.155636 (91.474) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138187 (0.812189) +Outpt time (%) = 0.00114012 (0.670098) +Other time (%) = 0.0119843 (7.04374) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2421 0 -2212.8273 -2212.8273 -3537.2407 3537.2407 + 2422 5.4081733e-16 -2212.8273 -2212.8273 -3537.2407 3537.2407 +Loop time of 0.00213218 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727074 -2212.82727074 -2212.82727074 + Force two-norm initial, final = 0.00878744 0.00878744 + Force max component initial, final = 0.000836093 0.000836093 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191712 (89.9139) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.782735) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198364 (9.30337) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2212.7581 -2212.7581 -3590.9886 3590.9886 + 2360 9.3909611e-10 -2212.7581 -2212.7581 -3590.9883 3590.9883 + 2370 1.02963e-08 -2212.7581 -2212.7581 -3590.9859 3590.9859 + 2380 5.0266401e-08 -2212.7582 -2212.7582 -3590.9754 3590.9754 + 2390 2.6995691e-07 -2212.7583 -2212.7583 -3590.9177 3590.9177 + 2400 1.0579302e-06 -2212.7588 -2212.7588 -3590.707 3590.707 + 2410 4.9432595e-06 -2212.7612 -2212.7612 -3589.6302 3589.6302 + 2420 1.6588795e-05 -2212.7684 -2212.7684 -3585.7891 3585.7891 + 2430 4.1312093e-05 -2212.7858 -2212.7858 -3567.2726 3567.2726 + 2440 4.0302432e-05 -2212.8 -2212.8 -3544.9176 3544.9176 + 2450 4.4523184e-05 -2212.8169 -2212.8169 -3510.2378 3510.2378 + 2460 1.1477591e-05 -2212.822 -2212.822 -3509.8875 3509.8875 + 2470 8.9812801e-07 -2212.8257 -2212.8257 -3516.7201 3516.7201 + 2480 2.5323513e-06 -2212.8266 -2212.8266 -3524.4334 3524.4334 + 2490 4.1973975e-08 -2212.827 -2212.827 -3541.3134 3541.3134 + 2500 9.7798748e-08 -2212.8271 -2212.8271 -3540.9361 3540.9361 + 2510 2.9748706e-07 -2212.8272 -2212.8272 -3538.891 3538.891 + 2520 1.7521108e-09 -2212.8273 -2212.8273 -3538.8483 3538.8483 + 2526 1.2471739e-08 -2212.8273 -2212.8273 -3538.7492 3538.7492 +Loop time of 0.177149 on 1 procs for 176 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75814094 -2212.82726108 -2212.82726209 + Force two-norm initial, final = 1.04273 0.00967745 + Force max component initial, final = 0.240655 0.00195758 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 176 176 + +Pair time (%) = 0.16088 (90.816) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141954 (0.801328) +Outpt time (%) = 0.00115108 (0.649783) +Other time (%) = 0.0136988 (7.73293) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2526 0 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2530 1.1550099e-14 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2540 2.4919057e-13 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2550 1.949108e-12 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2560 9.1328766e-12 -2212.8273 -2212.8273 -3538.7491 3538.7491 + 2570 4.5793759e-11 -2212.8273 -2212.8273 -3538.7486 3538.7486 + 2580 1.8351833e-10 -2212.8273 -2212.8273 -3538.7465 3538.7465 + 2590 8.4492633e-10 -2212.8273 -2212.8273 -3538.7367 3538.7367 +Loop time of 0.064497 on 1 procs for 64 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726209 -2212.8272624 -2212.82726244 + Force two-norm initial, final = 0.0101524 0.00999691 + Force max component initial, final = 0.00221708 0.00217513 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 64 64 + +Pair time (%) = 0.058943 (91.3888) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000508785 (0.788851) +Outpt time (%) = 0.000394821 (0.612154) +Other time (%) = 0.00465035 (7.21019) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2209.2774 -2209.2774 -3063.4702 3063.4702 + 2110 9.0067123e-08 -2209.2775 -2209.2775 -3063.4836 3063.4836 + 2120 9.8739041e-07 -2209.278 -2209.278 -3063.6231 3063.6231 + 2130 4.8180104e-06 -2209.2804 -2209.2804 -3064.2305 3064.2305 + 2140 2.5804241e-05 -2209.2932 -2209.2932 -3067.5485 3067.5485 + 2150 0.00010011533 -2209.3388 -2209.3388 -3079.4455 3079.4455 + 2160 0.00044534039 -2209.5487 -2209.5487 -3135.3298 3135.3298 + 2170 0.0012811252 -2210.0635 -2210.0635 -3283.0563 3283.0563 + 2180 0.0019832676 -2210.8825 -2210.8825 -3533.2945 3533.2945 + 2190 6.5257606e-06 -2211.2771 -2211.2771 -3441.7992 3441.7992 + 2200 0.0001255202 -2211.3508 -2211.3508 -3493.6366 3493.6366 + 2210 0.00012360605 -2211.4444 -2211.4444 -3459.6091 3459.6091 + 2220 8.1424359e-06 -2211.4934 -2211.4934 -3465.8567 3465.8567 + 2230 1.6255626e-05 -2211.4778 -2211.4778 -3471.2573 3471.2573 + 2240 2.7114853e-06 -2211.4162 -2211.4162 -3471.0746 3471.0746 + 2250 1.9391595e-06 -2211.4157 -2211.4157 -3462.9815 3462.9815 + 2260 1.0728226e-07 -2211.4103 -2211.4103 -3459.996 3459.996 + 2270 8.041085e-07 -2211.4106 -2211.4106 -3465.9134 3465.9134 + 2280 1.5263337e-06 -2211.4103 -2211.4103 -3467.2674 3467.2674 + 2290 4.3577935e-07 -2211.4108 -2211.4108 -3464.2084 3464.2084 + 2300 4.3988932e-08 -2211.4115 -2211.4115 -3460.9921 3460.9921 +Loop time of 0.20276 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.27744834 -2211.41151465 -2211.41153138 + Force two-norm initial, final = 10.2118 0.0842853 + Force max component initial, final = 6.13448 0.0464771 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.180307 (88.9263) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161934 (0.798647) +Outpt time (%) = 0.00134063 (0.661189) +Other time (%) = 0.0194931 (9.61387) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2211.4115 -2211.4115 -3460.9921 3460.9921 + 2310 6.1357838e-12 -2211.4115 -2211.4115 -3460.9922 3460.9922 + 2320 6.7269137e-11 -2211.4115 -2211.4115 -3460.9927 3460.9927 + 2330 3.2831677e-10 -2211.4115 -2211.4115 -3460.9952 3460.9952 + 2340 1.7606596e-09 -2211.4115 -2211.4115 -3461.0088 3461.0088 + 2350 6.8610005e-09 -2211.4115 -2211.4115 -3461.0581 3461.0581 + 2360 3.1172121e-08 -2211.4116 -2211.4116 -3461.304 3461.304 + 2370 9.3110619e-08 -2211.4116 -2211.4116 -3462.0989 3462.0989 + 2380 1.1024901e-07 -2211.4118 -2211.4118 -3464.329 3464.329 + 2390 2.3404585e-07 -2211.4122 -2211.4122 -3462.7757 3462.7757 + 2400 6.3854817e-07 -2211.4144 -2211.4144 -3461.7021 3461.7021 + 2410 3.662572e-10 -2211.4161 -2211.4161 -3462.9382 3462.9382 + 2415 3.8575819e-09 -2211.4162 -2211.4162 -3463.1024 3463.1024 +Loop time of 0.117566 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41153138 -2211.41615143 -2211.41617359 + Force two-norm initial, final = 0.0842853 0.00956962 + Force max component initial, final = 0.0464771 0.0017633 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.105408 (89.6586) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000942469 (0.801652) +Outpt time (%) = 0.000737906 (0.627653) +Other time (%) = 0.0104775 (8.91206) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2212.7722 -2212.7722 -3589.4211 3589.4211 + 2260 9.1041376e-10 -2212.7722 -2212.7722 -3589.4209 3589.4209 + 2270 9.9818102e-09 -2212.7722 -2212.7722 -3589.4185 3589.4185 + 2280 4.8730742e-08 -2212.7722 -2212.7722 -3589.408 3589.408 + 2290 2.6169997e-07 -2212.7723 -2212.7723 -3589.3509 3589.3509 + 2300 1.0254345e-06 -2212.7728 -2212.7728 -3589.1421 3589.1421 + 2310 4.7880469e-06 -2212.7751 -2212.7751 -3588.075 3588.075 + 2320 1.6024335e-05 -2212.782 -2212.782 -3584.2688 3584.2688 + 2330 3.8883741e-05 -2212.7983 -2212.7983 -3565.9336 3565.9336 + 2340 3.4521059e-05 -2212.8103 -2212.8103 -3544.6661 3544.6661 + 2350 3.0056279e-05 -2212.8207 -2212.8207 -3514.1465 3514.1465 + 2360 6.9374039e-06 -2212.8244 -2212.8244 -3514.0377 3514.0377 + 2370 1.5643345e-06 -2212.8252 -2212.8252 -3518.0192 3518.0192 + 2380 2.3682606e-06 -2212.8262 -2212.8262 -3524.1021 3524.1021 + 2390 6.6862753e-07 -2212.8268 -2212.8268 -3533.6307 3533.6307 + 2400 6.6552948e-08 -2212.8269 -2212.8269 -3533.3607 3533.3607 + 2410 3.2495567e-07 -2212.8271 -2212.8271 -3533.5876 3533.5876 + 2420 5.7285425e-07 -2212.8273 -2212.8273 -3536.9187 3536.9187 + 2430 1.9165355e-08 -2212.8273 -2212.8273 -3537.7939 3537.7939 + 2431 2.3078352e-08 -2212.8273 -2212.8273 -3537.8243 3537.8243 +Loop time of 0.182766 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77217171 -2212.82728832 -2212.82729008 + Force two-norm initial, final = 1.02668 0.00579851 + Force max component initial, final = 0.231587 0.000650075 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.165219 (90.3993) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148582 (0.812965) +Outpt time (%) = 0.00127888 (0.699734) +Other time (%) = 0.0147822 (8.08803) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2431 0 -2212.8273 -2212.8273 -3537.8243 3537.8243 + 2432 2.3725795e-16 -2212.8273 -2212.8273 -3537.8243 3537.8243 +Loop time of 0.00217891 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82729008 -2212.82729008 -2212.82729008 + Force two-norm initial, final = 0.00582033 0.00582033 + Force max component initial, final = 0.000700972 0.000700972 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00195074 (89.5284) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.744064) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211954 (9.72754) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2209.2468 -2209.2468 -3059.7841 3059.7841 + 2410 9.0273979e-08 -2209.2468 -2209.2468 -3059.7975 3059.7975 + 2420 9.8965788e-07 -2209.2474 -2209.2474 -3059.9375 3059.9375 + 2430 4.8290699e-06 -2209.2497 -2209.2497 -3060.5472 3060.5472 + 2440 2.586332e-05 -2209.2625 -2209.2625 -3063.8773 3063.8773 + 2450 0.00010034273 -2209.3082 -2209.3082 -3075.8177 3075.8177 + 2460 0.00044631277 -2209.5186 -2209.5186 -3131.9019 3131.9019 + 2470 0.001283892 -2210.0343 -2210.0343 -3280.1595 3280.1595 + 2480 0.0019985584 -2210.8577 -2210.8577 -3532.509 3532.509 + 2490 6.5626922e-06 -2211.2564 -2211.2564 -3440.2879 3440.2879 + 2500 0.00012586036 -2211.3302 -2211.3302 -3492.9458 3492.9458 + 2510 0.00012624668 -2211.424 -2211.424 -3457.2287 3457.2287 + 2520 7.5956415e-06 -2211.4745 -2211.4745 -3463.508 3463.508 + 2530 1.1566922e-05 -2211.46 -2211.46 -3469.735 3469.735 + 2540 1.695213e-06 -2211.4131 -2211.4131 -3469.5628 3469.5628 + 2550 1.0188387e-06 -2211.4128 -2211.4128 -3462.7827 3462.7827 + 2560 8.8472572e-07 -2211.4085 -2211.4085 -3457.1306 3457.1306 + 2570 3.1824863e-09 -2211.4101 -2211.4101 -3461.5546 3461.5546 + 2580 1.7442395e-07 -2211.4108 -2211.4108 -3464.723 3464.723 + 2590 3.3039828e-07 -2211.4134 -2211.4134 -3461.9028 3461.9028 + 2600 8.7819642e-08 -2211.4157 -2211.4157 -3462.1853 3462.1853 +Loop time of 0.19888 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.24677609 -2211.41571163 -2211.41571664 + Force two-norm initial, final = 10.2235 0.0322687 + Force max component initial, final = 6.14088 0.0175135 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.179447 (90.2285) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162911 (0.819143) +Outpt time (%) = 0.00134444 (0.676006) +Other time (%) = 0.0164599 (8.27631) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14234 ave 14234 max 14234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14234 +Ave neighs/atom = 27.8552 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2211.4157 -2211.4157 -3462.1853 3462.1853 + 2610 8.9935255e-13 -2211.4157 -2211.4157 -3462.1853 3462.1853 + 2620 9.860034e-12 -2211.4157 -2211.4157 -3462.1855 3462.1855 + 2630 4.8123987e-11 -2211.4157 -2211.4157 -3462.1864 3462.1864 + 2640 2.5810691e-10 -2211.4157 -2211.4157 -3462.1913 3462.1913 + 2650 1.0060184e-09 -2211.4157 -2211.4157 -3462.209 3462.209 + 2660 4.5819911e-09 -2211.4157 -2211.4157 -3462.297 3462.297 + 2670 1.378599e-08 -2211.4157 -2211.4157 -3462.5791 3462.5791 + 2680 2.3072675e-08 -2211.4157 -2211.4157 -3463.3766 3463.3766 + 2690 5.3609979e-08 -2211.4157 -2211.4157 -3462.9195 3462.9195 + 2700 1.564511e-07 -2211.4174 -2211.4174 -3462.64 3462.64 + 2705 2.1220626e-07 -2211.4203 -2211.4203 -3463.3095 3463.3095 +Loop time of 0.10693 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41571664 -2211.41970302 -2211.42031534 + Force two-norm initial, final = 0.0322687 0.00670979 + Force max component initial, final = 0.0175135 0.00350172 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0957959 (89.5874) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000850439 (0.795323) +Outpt time (%) = 0.00067091 (0.627429) +Other time (%) = 0.0096128 (8.9898) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2212.757 -2212.757 -3585.2519 3585.2519 + 2560 9.9347604e-10 -2212.757 -2212.757 -3585.2516 3585.2516 + 2570 1.0892521e-08 -2212.757 -2212.757 -3585.2493 3585.2493 + 2580 5.3177384e-08 -2212.757 -2212.757 -3585.2391 3585.2391 + 2590 2.8559097e-07 -2212.7572 -2212.7572 -3585.1833 3585.1833 + 2600 1.1193331e-06 -2212.7577 -2212.7577 -3584.9792 3584.9792 + 2610 5.2306805e-06 -2212.7602 -2212.7602 -3583.933 3583.933 + 2620 1.7603185e-05 -2212.7678 -2212.7678 -3580.1584 3580.1584 + 2630 4.3183235e-05 -2212.7854 -2212.7854 -3561.2753 3561.2753 + 2640 3.8133736e-05 -2212.799 -2212.799 -3538.1932 3538.1932 + 2650 4.1149285e-05 -2212.8155 -2212.8155 -3506.2535 3506.2535 + 2660 1.3310003e-05 -2212.8145 -2212.8145 -3503.0661 3503.0661 + 2670 3.81494e-06 -2212.8258 -2212.8258 -3517.8025 3517.8025 + 2680 2.0928765e-07 -2212.8261 -2212.8261 -3517.7391 3517.7391 + 2690 9.5768239e-07 -2212.8266 -2212.8266 -3522.9733 3522.9733 + 2700 3.7551166e-09 -2212.8271 -2212.8271 -3532.3202 3532.3202 + 2710 3.9753499e-09 -2212.8272 -2212.8272 -3532.4925 3532.4925 + 2720 4.1935399e-08 -2212.8272 -2212.8272 -3532.9388 3532.9388 + 2730 1.2794465e-07 -2212.8272 -2212.8272 -3535.2036 3535.2036 +Loop time of 0.180417 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75701695 -2212.82723323 -2212.82724229 + Force two-norm initial, final = 1.07249 0.00960281 + Force max component initial, final = 0.264594 0.00140235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.1634 (90.568) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145745 (0.807824) +Outpt time (%) = 0.00115609 (0.640788) +Other time (%) = 0.0144033 (7.98336) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14240 ave 14240 max 14240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14240 +Ave neighs/atom = 27.8669 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2212.8272 -2212.8272 -3535.2036 3535.2036 + 2731 6.6353699e-16 -2212.8272 -2212.8272 -3535.2036 3535.2036 +Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82724229 -2212.82724229 -2212.82724229 + Force two-norm initial, final = 0.00973351 0.00973351 + Force max component initial, final = 0.0016775 0.0016775 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191283 (89.6324) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.737348) +Outpt time (%) = 0 (0) +Other time (%) = 0.000205517 (9.63021) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2209.1641 -2209.1641 -3042.2297 3042.2297 + 2710 9.3495659e-08 -2209.1641 -2209.1641 -3042.2435 3042.2435 + 2720 1.0249738e-06 -2209.1647 -2209.1647 -3042.3882 3042.3882 + 2730 5.0013324e-06 -2209.1671 -2209.1671 -3043.0181 3043.0181 + 2740 2.678411e-05 -2209.1804 -2209.1804 -3046.4583 3046.4583 + 2750 0.00010388899 -2209.2277 -2209.2277 -3058.7903 3058.7903 + 2760 0.00046153979 -2209.4452 -2209.4452 -3116.6441 3116.6441 + 2770 0.0013228737 -2209.9755 -2209.9755 -3269.0666 3269.0666 + 2780 0.0020536838 -2210.8145 -2210.8145 -3528.4444 3528.4444 + 2790 6.6825542e-06 -2211.2218 -2211.2218 -3437.7397 3437.7397 + 2800 0.00012749854 -2211.2967 -2211.2967 -3491.4104 3491.4104 + 2810 0.00012740606 -2211.3945 -2211.3945 -3457.4622 3457.4622 + 2820 7.3609714e-06 -2211.4554 -2211.4554 -3464.0213 3464.0213 + 2830 1.1419429e-05 -2211.4476 -2211.4476 -3468.4882 3468.4882 + 2840 1.812906e-06 -2211.415 -2211.415 -3468.1657 3468.1657 + 2850 1.1087012e-06 -2211.4147 -2211.4147 -3462.0458 3462.0458 + 2860 6.1514674e-08 -2211.411 -2211.411 -3460.0691 3460.0691 + 2870 3.7932758e-07 -2211.4117 -2211.4117 -3464.7043 3464.7043 + 2880 8.4629732e-07 -2211.4127 -2211.4127 -3465.9147 3465.9147 + 2890 2.2913593e-07 -2211.413 -2211.413 -3463.6307 3463.6307 + 2900 4.0095624e-08 -2211.4131 -2211.4131 -3463.54 3463.54 +Loop time of 0.198873 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.16405022 -2211.41306903 -2211.41308557 + Force two-norm initial, final = 10.4043 0.0210593 + Force max component initial, final = 6.30602 0.00815881 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.179433 (90.2249) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162888 (0.819054) +Outpt time (%) = 0.00133228 (0.669917) +Other time (%) = 0.0164788 (8.28609) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2211.4131 -2211.4131 -3463.54 3463.54 + 2910 3.8305192e-13 -2211.4131 -2211.4131 -3463.54 3463.54 + 2920 4.1998898e-12 -2211.4131 -2211.4131 -3463.54 3463.54 + 2930 2.05054e-11 -2211.4131 -2211.4131 -3463.5396 3463.5396 + 2940 1.1017894e-10 -2211.4131 -2211.4131 -3463.5378 3463.5378 + 2950 4.3244e-10 -2211.4131 -2211.4131 -3463.531 3463.531 + 2960 2.0407018e-09 -2211.4131 -2211.4131 -3463.4976 3463.4976 + 2970 7.1342112e-09 -2211.4131 -2211.4131 -3463.3926 3463.3926 + 2980 2.7682389e-08 -2211.4132 -2211.4132 -3463.093 3463.093 + 2990 9.2888925e-08 -2211.4136 -2211.4136 -3463.2241 3463.2241 + 3000 3.1200983e-07 -2211.4156 -2211.4156 -3463.2627 3463.2627 + 3003 3.7462772e-07 -2211.4174 -2211.4174 -3462.9093 3462.9093 +Loop time of 0.10325 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41308557 -2211.41674311 -2211.41742768 + Force two-norm initial, final = 0.0210593 0.00734388 + Force max component initial, final = 0.00815881 0.00280677 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.093724 (90.7738) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000842333 (0.815819) +Outpt time (%) = 0.000659227 (0.638477) +Other time (%) = 0.00802445 (7.77187) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2212.7602 -2212.7602 -3583.5856 3583.5856 + 2860 9.0878636e-10 -2212.7602 -2212.7602 -3583.5853 3583.5853 + 2870 9.963976e-09 -2212.7602 -2212.7602 -3583.583 3583.583 + 2880 4.8643735e-08 -2212.7602 -2212.7602 -3583.5728 3583.5728 + 2890 2.6123716e-07 -2212.7604 -2212.7604 -3583.5167 3583.5167 + 2900 1.0236333e-06 -2212.7608 -2212.7608 -3583.312 3583.312 + 2910 4.7810944e-06 -2212.7631 -2212.7631 -3582.2664 3582.2664 + 2920 1.6004174e-05 -2212.7701 -2212.7701 -3578.5456 3578.5456 + 2930 3.9742508e-05 -2212.787 -2212.787 -3560.753 3560.753 + 2940 3.9005819e-05 -2212.8007 -2212.8007 -3539.232 3539.232 + 2950 4.2394481e-05 -2212.817 -2212.817 -3506.2515 3506.2515 + 2960 1.0903904e-05 -2212.8222 -2212.8222 -3508.7341 3508.7341 + 2970 7.9210885e-07 -2212.8258 -2212.8258 -3515.6417 3515.6417 + 2980 2.0200398e-06 -2212.8266 -2212.8266 -3522.7814 3522.7814 + 2990 8.6750359e-08 -2212.827 -2212.827 -3536.5601 3536.5601 + 3000 4.2234644e-08 -2212.8271 -2212.8271 -3537.5014 3537.5014 + 3010 1.6124152e-07 -2212.8272 -2212.8272 -3537.0431 3537.0431 + 3018 9.8166943e-09 -2212.8273 -2212.8273 -3536.5194 3536.5194 +Loop time of 0.167153 on 1 procs for 168 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76019425 -2212.82725953 -2212.82726079 + Force two-norm initial, final = 1.02576 0.00859213 + Force max component initial, final = 0.227789 0.000860339 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 168 168 + +Pair time (%) = 0.152484 (91.2244) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136614 (0.817299) +Outpt time (%) = 0.0010643 (0.636723) +Other time (%) = 0.0122383 (7.3216) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3018 0 -2212.8273 -2212.8273 -3536.5194 3536.5194 + 3019 5.1961006e-16 -2212.8273 -2212.8273 -3536.5194 3536.5194 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726079 -2212.82726079 -2212.82726079 + Force two-norm initial, final = 0.00861342 0.00861342 + Force max component initial, final = 0.000859006 0.000859006 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192785 (89.7547) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.799201) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202894 (9.44611) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2209.4461 -2209.4461 -3095.9456 3095.9456 + 3010 8.1261469e-08 -2209.4462 -2209.4462 -3095.9577 3095.9577 + 3020 8.9086347e-07 -2209.4467 -2209.4467 -3096.0841 3096.0841 + 3030 4.3471769e-06 -2209.4488 -2209.4488 -3096.6348 3096.6348 + 3040 2.3287652e-05 -2209.4603 -2209.4603 -3099.6434 3099.6434 + 3050 9.0423362e-05 -2209.5015 -2209.5015 -3110.4398 3110.4398 + 3060 0.0004037923 -2209.6922 -2209.6922 -3161.3418 3161.3418 + 3070 0.0011756896 -2210.1685 -2210.1685 -3297.4165 3297.4165 + 3080 0.0019028122 -2210.9629 -2210.9629 -3531.9216 3531.9216 + 3090 6.2137419e-06 -2211.3429 -2211.3429 -3443.7797 3443.7797 + 3100 0.00012068499 -2211.4141 -2211.4141 -3493.5598 3493.5598 + 3110 0.00011788007 -2211.5046 -2211.5046 -3461.828 3461.828 + 3120 8.2324017e-06 -2211.5473 -2211.5473 -3467.6533 3467.6533 + 3130 1.6742782e-05 -2211.5256 -2211.5256 -3472.8796 3472.8796 + 3140 2.7916009e-06 -2211.4382 -2211.4382 -3471.9168 3471.9168 + 3150 2.006106e-06 -2211.4354 -2211.4354 -3463.3969 3463.3969 + 3160 1.1132456e-07 -2211.4243 -2211.4243 -3460.3027 3460.3027 + 3170 7.9501603e-07 -2211.4224 -2211.4224 -3466.2137 3466.2137 + 3180 1.5693447e-06 -2211.4157 -2211.4157 -3467.5643 3467.5643 + 3190 4.5073874e-07 -2211.4159 -2211.4159 -3464.4349 3464.4349 + 3200 4.5605611e-08 -2211.4159 -2211.4159 -3461.1485 3461.1485 +Loop time of 0.20467 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.44612988 -2211.41591394 -2211.41592602 + Force two-norm initial, final = 9.69974 0.0858341 + Force max component initial, final = 5.72119 0.047264 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.180324 (88.1049) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159931 (0.78141) +Outpt time (%) = 0.00135994 (0.664455) +Other time (%) = 0.0213864 (10.4492) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3200 0 -2211.4159 -2211.4159 -3461.1485 3461.1485 + 3210 6.363352e-12 -2211.4159 -2211.4159 -3461.1485 3461.1485 + 3220 6.9764081e-11 -2211.4159 -2211.4159 -3461.1491 3461.1491 + 3230 3.4049416e-10 -2211.4159 -2211.4159 -3461.1516 3461.1516 + 3240 1.8259763e-09 -2211.4159 -2211.4159 -3461.1654 3461.1654 + 3250 7.1157232e-09 -2211.4159 -2211.4159 -3461.2154 3461.2154 + 3260 3.2334027e-08 -2211.4159 -2211.4159 -3461.465 3461.465 + 3270 9.6643582e-08 -2211.416 -2211.416 -3462.2715 3462.2715 + 3280 1.1522971e-07 -2211.416 -2211.416 -3464.531 3464.531 + 3290 2.4360779e-07 -2211.416 -2211.416 -3462.9343 3462.9343 + 3300 6.6523334e-07 -2211.4164 -2211.4164 -3461.7677 3461.7677 + 3310 3.9228991e-10 -2211.4171 -2211.4171 -3462.9868 3462.9868 + 3315 4.1235167e-09 -2211.4172 -2211.4172 -3463.1569 3463.1569 +Loop time of 0.11797 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41592602 -2211.41716658 -2211.41718539 + Force two-norm initial, final = 0.0858341 0.00985993 + Force max component initial, final = 0.047264 0.00176473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.104719 (88.7674) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00093627 (0.793651) +Outpt time (%) = 0.000742912 (0.629747) +Other time (%) = 0.0115719 (9.80918) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2212.7843 -2212.7843 -3595.2514 3595.2514 + 2460 8.5183093e-10 -2212.7843 -2212.7843 -3595.2512 3595.2512 + 2470 9.3394987e-09 -2212.7844 -2212.7844 -3595.2488 3595.2488 + 2480 4.5594847e-08 -2212.7844 -2212.7844 -3595.2386 3595.2386 + 2490 2.4485451e-07 -2212.7845 -2212.7845 -3595.1821 3595.1821 + 2500 9.5935951e-07 -2212.7849 -2212.7849 -3594.9762 3594.9762 + 2510 4.4778353e-06 -2212.7871 -2212.7871 -3593.9242 3593.9242 + 2520 1.4961605e-05 -2212.7936 -2212.7936 -3590.1803 3590.1803 + 2530 3.5496471e-05 -2212.8084 -2212.8084 -3572.259 3572.259 + 2540 2.5631034e-05 -2212.8169 -2212.8169 -3552.706 3552.706 + 2550 1.9884496e-05 -2212.8226 -2212.8226 -3529.3402 3529.3402 + 2560 9.2947139e-06 -2212.8231 -2212.8231 -3526.0053 3526.0053 + 2570 6.9140604e-07 -2212.8262 -2212.8262 -3528.8317 3528.8317 + 2580 1.3513114e-06 -2212.8269 -2212.8269 -3532.3881 3532.3881 + 2590 5.4419425e-08 -2212.8272 -2212.8272 -3538.7396 3538.7396 + 2600 3.3945791e-08 -2212.8273 -2212.8273 -3539.7127 3539.7127 + 2610 8.23128e-08 -2212.8273 -2212.8273 -3538.9121 3538.9121 + 2620 1.1207277e-08 -2212.8273 -2212.8273 -3538.3012 3538.3012 +Loop time of 0.170551 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78434682 -2212.8272881 -2212.82728957 + Force two-norm initial, final = 0.993099 0.00850767 + Force max component initial, final = 0.219189 0.00125434 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.15492 (90.8352) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136232 (0.798778) +Outpt time (%) = 0.0010581 (0.620402) +Other time (%) = 0.0132103 (7.74565) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2212.8273 -2212.8273 -3538.3012 3538.3012 + 2621 5.1311765e-16 -2212.8273 -2212.8273 -3538.3012 3538.3012 +Loop time of 0.00216603 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728957 -2212.82728957 -2212.82728957 + Force two-norm initial, final = 0.00855944 0.00855944 + Force max component initial, final = 0.00125026 0.00125026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193214 (89.202) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.792515) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216722 (10.0055) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2212.7569 -2212.7569 -3576.0451 3576.0451 + 2710 9.7188081e-10 -2212.7569 -2212.7569 -3576.0448 3576.0448 + 2720 1.0655729e-08 -2212.7569 -2212.7569 -3576.0423 3576.0423 + 2730 5.2020415e-08 -2212.7569 -2212.7569 -3576.0313 3576.0313 + 2740 2.793594e-07 -2212.7571 -2212.7571 -3575.9708 3575.9708 + 2750 1.0944559e-06 -2212.7576 -2212.7576 -3575.75 3575.75 + 2760 5.1075644e-06 -2212.76 -2212.76 -3574.6212 3574.6212 + 2770 1.7028746e-05 -2212.7675 -2212.7675 -3570.5953 3570.5953 + 2780 4.0679011e-05 -2212.785 -2212.785 -3551.2495 3551.2495 + 2790 3.9470736e-05 -2212.799 -2212.799 -3527.7597 3527.7597 + 2800 4.8517844e-05 -2212.8172 -2212.8172 -3502.3963 3502.3963 + 2810 8.7285589e-06 -2212.8241 -2212.8241 -3514.6913 3514.6913 + 2820 9.8939642e-07 -2212.8256 -2212.8256 -3517.317 3517.317 + 2830 1.8116437e-06 -2212.8264 -2212.8264 -3522.5611 3522.5611 + 2840 2.7149681e-07 -2212.8269 -2212.8269 -3531.9314 3531.9314 + 2850 4.3695307e-08 -2212.8271 -2212.8271 -3532.9231 3532.9231 + 2860 1.6559853e-07 -2212.8271 -2212.8271 -3533.7939 3533.7939 + 2870 2.8425846e-07 -2212.8272 -2212.8272 -3536.1616 3536.1616 + 2874 3.9903479e-08 -2212.8273 -2212.8273 -3536.1954 3536.1954 +Loop time of 0.172699 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75691607 -2212.82725719 -2212.82726209 + Force two-norm initial, final = 1.06077 0.00846157 + Force max component initial, final = 0.264354 0.000819037 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.157697 (91.3132) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140429 (0.813141) +Outpt time (%) = 0.00113344 (0.656311) +Other time (%) = 0.0124643 (7.21735) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2874 0 -2212.8273 -2212.8273 -3536.1954 3536.1954 + 2875 5.0194725e-16 -2212.8273 -2212.8273 -3536.1954 3536.1954 +Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726209 -2212.82726209 -2212.82726209 + Force two-norm initial, final = 0.00846576 0.00846576 + Force max component initial, final = 0.000818596 0.000818596 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191379 (89.6872) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.837989) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202179 (9.47486) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2212.776 -2212.776 -3598.3431 3598.3431 + 2960 8.8762318e-10 -2212.776 -2212.776 -3598.3429 3598.3429 + 2970 9.7319244e-09 -2212.776 -2212.776 -3598.3405 3598.3405 + 2980 4.7510615e-08 -2212.776 -2212.776 -3598.33 3598.33 + 2990 2.5514164e-07 -2212.7762 -2212.7762 -3598.2726 3598.2726 + 3000 9.9965185e-07 -2212.7766 -2212.7766 -3598.0629 3598.0629 + 3010 4.6655045e-06 -2212.7789 -2212.7789 -3596.9913 3596.9913 + 3020 1.5579347e-05 -2212.7856 -2212.7856 -3593.1718 3593.1718 + 3030 3.6638907e-05 -2212.8011 -2212.8011 -3574.8621 3574.8621 + 3040 2.8875745e-05 -2212.8109 -2212.8109 -3554.7553 3554.7553 + 3050 3.0677806e-05 -2212.8214 -2212.8214 -3531.3628 3531.3628 + 3060 1.1181294e-05 -2212.8227 -2212.8227 -3524.6183 3524.6183 + 3070 6.8424623e-07 -2212.8262 -2212.8262 -3529.3546 3529.3546 + 3080 1.3419573e-06 -2212.8269 -2212.8269 -3532.5419 3532.5419 + 3090 7.1418776e-08 -2212.8272 -2212.8272 -3537.9361 3537.9361 + 3100 2.81691e-08 -2212.8272 -2212.8272 -3538.9238 3538.9238 + 3110 7.5142588e-08 -2212.8273 -2212.8273 -3538.5997 3538.5997 + 3117 4.4031701e-09 -2212.8273 -2212.8273 -3538.0896 3538.0896 +Loop time of 0.167823 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77601703 -2212.82728707 -2212.82728788 + Force two-norm initial, final = 1.01375 0.00815425 + Force max component initial, final = 0.227712 0.0009868 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.151829 (90.4701) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137258 (0.817872) +Outpt time (%) = 0.00108123 (0.644268) +Other time (%) = 0.0135396 (8.06777) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3117 0 -2212.8273 -2212.8273 -3538.0896 3538.0896 + 3118 4.8497768e-16 -2212.8273 -2212.8273 -3538.0896 3538.0896 +Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728788 -2212.82728788 -2212.82728788 + Force two-norm initial, final = 0.00832143 0.00832143 + Force max component initial, final = 0.00115856 0.00115856 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192499 (87.2959) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.82171) +Outpt time (%) = 0 (0) +Other time (%) = 0.000262022 (11.8824) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Loop time of 25.5724 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 6.39887 (25.0226) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 19.1735 (74.9774) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.2.9Jan12.linux.3 b/examples/tad/log.tad.2.9Jan12.linux.3 new file mode 100644 index 0000000000..ce31694ec9 --- /dev/null +++ b/examples/tad/log.tad.2.9Jan12.linux.3 @@ -0,0 +1,2868 @@ +LAMMPS (10 Jan 2012) +Processor partition = 2 +# temperature accelerated dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperatures +variable tlo equal 1800.0 +variable thi equal 2400.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create ${thi} 5287286 mom yes rot yes dist gaussian +velocity all create 2400 5287286 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nve +fix 2 all langevin ${thi} ${thi} 0.1 48278 +fix 2 all langevin 2400 ${thi} 0.1 48278 +fix 2 all langevin 2400 2400 0.1 48278 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 2.02216 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2397.3877 -2211.666 0 -2053.6238 16437.395 + 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 + 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 + 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 + 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 + 50 1355.5121 -2075.899 0 -1986.54 15232.765 + 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 + 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 + 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 + 90 1856.846 -2074.3867 0 -1951.9784 14679.213 + 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 + 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 + 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 + 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 + 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 + 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 + 160 2250.38 -2061.9776 0 -1913.6265 14775.208 + 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 + 180 2133.2342 -2054.0585 0 -1913.43 14703.698 + 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 + 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 + 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 + 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 + 230 2236.7528 -2050.463 0 -1903.0103 15555.164 + 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 + 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 + 260 2315.568 -2051.1362 0 -1898.4877 16359.564 + 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 + 280 2309.251 -2049.7917 0 -1897.5597 14754.994 + 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 + 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 + 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 + 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 + 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 + 340 2310.4682 -2042.508 0 -1890.1957 16597.877 + 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 + 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 + 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 + 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 + 390 2241.238 -2035.6191 0 -1887.8707 16413.388 + 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 + 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 + 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 + 430 2419.621 -2039.4524 0 -1879.9446 17277.841 + 440 2400.3962 -2036.392 0 -1878.1515 17353.749 + 450 2400.084 -2034.8541 0 -1876.6341 17301.395 + 460 2443.232 -2038.2591 0 -1877.1947 15880.125 + 470 2399.563 -2032.3026 0 -1874.117 14524.504 + 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 + 490 2257.134 -2030.7105 0 -1881.9142 13267.538 + 500 2303.4365 -2033.254 0 -1881.4053 13303.626 + 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 + 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 + 530 2244.3528 -2036.563 0 -1888.6093 13611.835 + 540 2289.2186 -2033.577 0 -1882.6656 14593.524 + 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 + 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 + 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 + 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 + 590 2483.692 -2034.8435 0 -1871.1118 16533.816 + 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 + 610 2369.1226 -2030.2599 0 -1874.081 15171.807 + 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 + 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 + 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 + 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 + 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 + 670 2379.955 -2030.0505 0 -1873.1575 15633.06 + 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 + 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 + 700 2475.846 -2034.693 0 -1871.4786 18851.309 + 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 + 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 + 730 2435.1585 -2037.6942 0 -1877.162 16882.364 + 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 + 750 2326.452 -2029.9922 0 -1876.6263 16117.229 + 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 + 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 + 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 + 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 + 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 + 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 + 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 + 830 2323.0047 -2033.1056 0 -1879.967 17703.971 + 840 2498.7372 -2040.984 0 -1876.2606 17876.907 + 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 + 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 + 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 + 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 + 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 + 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 + 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 + 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 + 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 + 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 + 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 + 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 + 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 + 980 2477.0203 -2028.29 0 -1864.9982 14789.439 + 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 + 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 +Loop time of 2.37548 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.28772 (96.3056) +Neigh time (%) = 0.0396614 (1.66962) +Comm time (%) = 0.00934577 (0.393427) +Outpt time (%) = 0.000915289 (0.0385307) +Other time (%) = 0.0378373 (1.59283) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +Memory usage per processor = 4.42542 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 + 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 + 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 +Loop time of 0.0580611 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.94753371 -2213.26863148 -2213.28029768 + Force two-norm initial, final = 70.3784 0.377272 + Force max component initial, final = 5.75308 0.037084 + Final line search alpha, max atom move = 0.0625 0.00231775 + Iterations, force evaluations = 22 50 + +Pair time (%) = 2.343 (4035.41) +Neigh time (%) = 0.0410743 (70.7432) +Comm time (%) = 0.0098331 (16.9358) +Outpt time (%) = 0.00104833 (1.80556) +Other time (%) = -2.3369 (-4024.9) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 + 1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654 + 1170 5.492482e-09 -2210.3277 -2210.3277 -2894.16 2894.16 + 1180 2.6823132e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364 + 1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072 + 1200 5.6941397e-07 -2210.3281 -2210.3281 -2893.536 2893.536 + 1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444 + 1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466 + 1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405 + 1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077 + 1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238 + 1260 7.8610014e-06 -2210.3556 -2210.3556 -2950.2634 2950.2634 + 1270 3.1033339e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128 + 1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994 + 1290 3.2733191e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865 + 1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904 + 1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686 + 1320 1.2250413e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221 + 1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733 + 1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275 + 1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624 +Loop time of 0.206951 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32771293 -2210.37997743 -2210.37935652 + Force two-norm initial, final = 0.761559 0.223978 + Force max component initial, final = 0.141109 0.115869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.187691 (90.6933) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159717 (0.77176) +Outpt time (%) = 0.00139236 (0.672799) +Other time (%) = 0.0162709 (7.86218) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624 + 1360 4.3328896e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621 + 1370 4.7501887e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594 + 1380 2.3179452e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476 + 1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827 + 1400 4.8191864e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472 + 1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734 + 1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038 + 1430 3.5192587e-07 -2210.38 -2210.38 -2884.9637 2884.9637 + 1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413 + 1450 3.4131704e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337 + 1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776 + 1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585 + 1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841 + 1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409 + 1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758 + 1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871 +Loop time of 0.164211 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.37935652 -2210.37998812 -2210.37999469 + Force two-norm initial, final = 0.223978 0.00662292 + Force max component initial, final = 0.115869 0.00339832 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.151628 (92.3373) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127554 (0.77677) +Outpt time (%) = 0.000993013 (0.604719) +Other time (%) = 0.0103145 (6.28123) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 + 1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687 + 1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209 + 1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889 + 1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784 + 1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143 + 1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397 + 1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793 + 1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535 + 1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317 + 1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522 + 1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.167138 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.3373777 -2213.33737924 + Force two-norm initial, final = 0.469509 0.00806101 + Force max component initial, final = 0.0569166 0.00101257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.150595 (90.1024) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132489 (0.792693) +Outpt time (%) = 0.00106812 (0.639061) +Other time (%) = 0.0141497 (8.46585) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737924 -2213.33737924 -2213.33737924 + Force two-norm initial, final = 0.00806101 0.00806101 + Force max component initial, final = 0.00101257 0.00101257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191021 (88.4717) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.684629) +Outpt time (%) = 0 (0) +Other time (%) = 0.000234127 (10.8436) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 + 1960 1.5298925e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341 + 1970 1.6774483e-09 -2210.3201 -2210.3201 -2984.637 2984.637 + 1980 8.1915809e-09 -2210.3201 -2210.3201 -2984.6498 2984.6498 + 1990 4.4043183e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196 + 2000 1.736695e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736 + 2010 8.2973006e-07 -2210.3206 -2210.3206 -2986.245 2986.245 + 2020 3.1280897e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143 + 2030 1.0321813e-05 -2210.3256 -2210.3256 -3001.3547 3001.3547 + 2040 2.3571966e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566 + 2050 6.5744893e-08 -2210.352 -2210.352 -2977.6133 2977.6133 + 2060 5.6793351e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595 + 2070 1.7533506e-06 -2210.3578 -2210.3578 -2960.0547 2960.0547 + 2080 6.3990654e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118 + 2090 1.2071723e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833 + 2100 5.3510687e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078 + 2110 3.1027508e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323 + 2120 3.8245439e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031 + 2130 1.6048232e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563 + 2140 8.3390819e-08 -2210.3662 -2210.3662 -2927.144 2927.144 + 2150 1.1404807e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368 +Loop time of 0.207419 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32008705 -2210.36646754 -2210.36646754 + Force two-norm initial, final = 0.420868 0.0176185 + Force max component initial, final = 0.164469 0.00364235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.190293 (91.7434) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016048 (0.773697) +Outpt time (%) = 0.00134134 (0.646682) +Other time (%) = 0.0141797 (6.83626) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14222 ave 14222 max 14222 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14222 +Ave neighs/atom = 27.8317 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368 + 2160 2.6810817e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368 + 2170 2.9399037e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367 + 2180 1.4362192e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367 + 2190 7.7377007e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363 + 2200 3.0758214e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347 + 2210 1.5285846e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267 + 2220 6.9065397e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925 + 2230 5.2984347e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599 + 2240 9.1976987e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703 + 2250 1.8852598e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062 + 2260 8.4849705e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636 + 2263 2.8403331e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108 +Loop time of 0.115771 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36646754 -2210.36667402 -2210.36667448 + Force two-norm initial, final = 0.0176185 0.00939525 + Force max component initial, final = 0.00364235 0.00201016 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.106894 (92.3322) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000916481 (0.791634) +Outpt time (%) = 0.000726938 (0.627911) +Other time (%) = 0.00723362 (6.24822) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623 + 2360 2.4136758e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623 + 2370 2.6463553e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624 + 2380 1.291923e-08 -2213.3235 -2213.3235 -3384.2626 3384.2626 + 2390 6.9375585e-08 -2213.3235 -2213.3235 -3384.2642 3384.2642 + 2400 2.7177557e-07 -2213.3236 -2213.3236 -3384.2697 3384.2697 + 2410 1.2674913e-06 -2213.3242 -2213.3242 -3384.2942 3384.2942 + 2420 4.2353281e-06 -2213.326 -2213.326 -3384.3357 3384.3357 + 2430 1.0918189e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338 + 2440 1.1142917e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492 + 2450 5.3493734e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646 + 2460 3.8701125e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529 + 2470 6.3677933e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689 + 2480 5.6946852e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752 + 2490 1.358502e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484 + 2500 1.4404824e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376 + 2510 5.0415063e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787 + 2520 8.3323473e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002 + 2527 1.1571795e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143 +Loop time of 0.178834 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32344573 -2213.33738416 -2213.33738484 + Force two-norm initial, final = 0.528634 0.00481446 + Force max component initial, final = 0.0645651 0.000839477 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.160748 (89.8867) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143218 (0.800844) +Outpt time (%) = 0.00114822 (0.642061) +Other time (%) = 0.0155056 (8.67036) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2530 1.4610464e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2540 4.3853458e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2550 3.7656975e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2560 1.7392829e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2570 9.0265613e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2580 3.5138681e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142 + 2584 6.558358e-11 -2213.3374 -2213.3374 -3383.414 3383.414 +Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738484 -2213.33738487 -2213.33738488 + Force two-norm initial, final = 0.00481446 0.00469678 + Force max component initial, final = 0.000839477 0.000834097 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.0525458 (89.2344) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000470877 (0.799653) +Outpt time (%) = 0.000401974 (0.682641) +Other time (%) = 0.00546646 (9.28327) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 + 2810 5.8798622e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684 + 2820 6.4472498e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673 + 2830 3.1492002e-08 -2210.2792 -2210.2792 -2897.8627 2897.8627 + 2840 1.6951856e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377 + 2850 6.7193648e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461 + 2860 3.2821348e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741 + 2870 1.358526e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205 + 2880 4.5479353e-05 -2210.3028 -2210.3028 -2886.963 2886.963 + 2890 4.8228066e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603 + 2900 4.8688082e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748 + 2910 2.1476452e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476 + 2920 3.3235413e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434 + 2930 8.7216506e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658 + 2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084 + 2950 5.423776e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897 + 2960 1.1053915e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001 + 2970 4.2797497e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886 + 2980 4.9523656e-07 -2210.3652 -2210.3652 -2896.735 2896.735 + 2990 1.4667391e-06 -2210.366 -2210.366 -2898.7478 2898.7478 + 3000 2.0477083e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784 +Loop time of 0.208158 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.27913224 -2210.36659674 -2210.36659674 + Force two-norm initial, final = 0.825083 0.0135736 + Force max component initial, final = 0.110945 0.00166236 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.190922 (91.7199) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161767 (0.777136) +Outpt time (%) = 0.00141168 (0.678176) +Other time (%) = 0.0142064 (6.82483) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3010 1.5913468e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3020 1.7449696e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3030 8.5246056e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3040 4.5926453e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787 + 3050 1.8254822e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795 + 3060 9.0686196e-10 -2210.3666 -2210.3666 -2901.584 2901.584 + 3070 4.0615755e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008 + 3080 2.621072e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047 + 3090 5.7025655e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006 + 3100 1.3012627e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849 + 3105 4.2214234e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252 +Loop time of 0.109678 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36659674 -2210.3667094 -2210.36671018 + Force two-norm initial, final = 0.0135736 0.00748907 + Force max component initial, final = 0.00166236 0.000944124 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.10107 (92.1517) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000841379 (0.767136) +Outpt time (%) = 0.000691414 (0.630403) +Other time (%) = 0.00707507 (6.45076) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 1660 1.6514742e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 1670 1.8107911e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 1680 8.8429266e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 1690 4.7562721e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 1700 1.875695e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 1710 9.0194482e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 1720 3.4130694e-06 -2213.2919 -2213.2919 -3385.6613 3385.6613 + 1730 1.5458203e-05 -2213.2983 -2213.2983 -3384.9513 3384.9513 + 1740 3.2718002e-05 -2213.3117 -2213.3117 -3385.2967 3385.2967 + 1750 4.2259541e-05 -2213.3305 -2213.3305 -3384.3635 3384.3635 + 1760 8.0694276e-07 -2213.3354 -2213.3354 -3383.3067 3383.3067 + 1770 3.5713925e-07 -2213.3359 -2213.3359 -3383.6245 3383.6245 + 1780 1.3395549e-06 -2213.3366 -2213.3366 -3383.6602 3383.6602 + 1790 4.2564211e-08 -2213.3372 -2213.3372 -3383.3519 3383.3519 + 1800 1.8883478e-08 -2213.3373 -2213.3373 -3383.5519 3383.5519 + 1810 1.1196663e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368 + 1820 1.0030553e-07 -2213.3374 -2213.3374 -3383.4809 3383.4809 + 1824 5.4149631e-09 -2213.3374 -2213.3374 -3383.4061 3383.4061 +Loop time of 0.17471 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33737885 -2213.33737963 + Force two-norm initial, final = 0.437271 0.00494911 + Force max component initial, final = 0.0416374 0.000430705 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.155299 (88.8895) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0015595 (0.89262) +Outpt time (%) = 0.00114512 (0.655443) +Other time (%) = 0.0167065 (9.5624) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1824 0 -2213.3374 -2213.3374 -3383.4061 3383.4061 + 1825 1.7154617e-16 -2213.3374 -2213.3374 -3383.4061 3383.4061 +Loop time of 0.00213814 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737963 -2213.33737963 -2213.33737963 + Force two-norm initial, final = 0.00494911 0.00494911 + Force max component initial, final = 0.000430705 0.000430705 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190687 (89.1838) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.691347) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216484 (10.1249) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3036 -2213.3036 -3387.8693 3387.8693 + 1760 2.0392855e-10 -2213.3036 -2213.3036 -3387.8693 3387.8693 + 1770 2.235899e-09 -2213.3036 -2213.3036 -3387.8691 3387.8691 + 1780 1.091602e-08 -2213.3036 -2213.3036 -3387.8687 3387.8687 + 1790 5.8635183e-08 -2213.3036 -2213.3036 -3387.8659 3387.8659 + 1800 2.299593e-07 -2213.3037 -2213.3037 -3387.8559 3387.8559 + 1810 1.0784023e-06 -2213.3043 -2213.3043 -3387.8034 3387.8034 + 1820 3.6877897e-06 -2213.3059 -2213.3059 -3387.5993 3387.5993 + 1830 1.1170775e-05 -2213.3105 -2213.3105 -3386.4665 3386.4665 + 1840 1.9177705e-05 -2213.3182 -2213.3182 -3385.7524 3385.7524 + 1850 3.171378e-05 -2213.3325 -2213.3325 -3383.624 3383.624 + 1860 3.3368731e-06 -2213.336 -2213.336 -3382.669 3382.669 + 1870 6.3720492e-07 -2213.3364 -2213.3364 -3383.2616 3383.2616 + 1880 9.91994e-07 -2213.3369 -2213.3369 -3383.1426 3383.1426 + 1890 1.8056942e-07 -2213.3372 -2213.3372 -3383.1428 3383.1428 + 1900 3.2780456e-08 -2213.3373 -2213.3373 -3383.428 3383.428 + 1910 9.748656e-08 -2213.3373 -2213.3373 -3383.3712 3383.3712 + 1920 8.1989129e-09 -2213.3374 -2213.3374 -3383.3646 3383.3646 + 1929 2.6918762e-08 -2213.3374 -2213.3374 -3383.4028 3383.4028 +Loop time of 0.181162 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30360857 -2213.33736719 -2213.33737 + Force two-norm initial, final = 0.485909 0.00530168 + Force max component initial, final = 0.043725 0.000398973 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.163223 (90.0976) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00149083 (0.822927) +Outpt time (%) = 0.00124192 (0.685531) +Other time (%) = 0.0152066 (8.3939) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1929 0 -2213.3374 -2213.3374 -3383.4028 3383.4028 + 1930 1.9685779e-16 -2213.3374 -2213.3374 -3383.4028 3383.4028 +Loop time of 0.00228691 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737 -2213.33737 -2213.33737 + Force two-norm initial, final = 0.00530168 0.00530168 + Force max component initial, final = 0.000398973 0.000398973 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198984 (87.01) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.750626) +Outpt time (%) = 0 (0) +Other time (%) = 0.000279903 (12.2394) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2926 -2213.2926 -3388.1739 3388.1739 + 1860 1.0120689e-10 -2213.2926 -2213.2926 -3388.1739 3388.1739 + 1870 1.1096724e-09 -2213.2926 -2213.2926 -3388.1738 3388.1738 + 1880 5.4182789e-09 -2213.2926 -2213.2926 -3388.1735 3388.1735 + 1890 2.9122394e-08 -2213.2926 -2213.2926 -3388.1715 3388.1715 + 1900 1.1451388e-07 -2213.2926 -2213.2926 -3388.1641 3388.1641 + 1910 5.4354842e-07 -2213.2929 -2213.2929 -3388.1266 3388.1266 + 1920 1.9596564e-06 -2213.2937 -2213.2937 -3387.9927 3387.9927 + 1930 7.8690633e-06 -2213.2969 -2213.2969 -3387.3845 3387.3845 + 1940 1.9828788e-05 -2213.3051 -2213.3051 -3386.7502 3386.7502 + 1950 4.8227526e-05 -2213.3274 -2213.3274 -3384.6954 3384.6954 + 1960 6.6942334e-07 -2213.3369 -2213.3369 -3383.3845 3383.3845 + 1970 1.4009562e-07 -2213.337 -2213.337 -3383.4408 3383.4408 + 1980 2.4954537e-07 -2213.3371 -2213.3371 -3383.4566 3383.4566 + 1990 4.6576331e-08 -2213.3372 -2213.3372 -3383.3451 3383.3451 + 2000 1.1817561e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344 + 2010 6.953589e-08 -2213.3373 -2213.3373 -3383.424 3383.424 + 2020 1.3402677e-07 -2213.3374 -2213.3374 -3383.4766 3383.4766 + 2024 1.2268313e-08 -2213.3374 -2213.3374 -3383.4058 3383.4058 +Loop time of 0.173934 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29255922 -2213.33737059 -2213.33737216 + Force two-norm initial, final = 0.34231 0.00537878 + Force max component initial, final = 0.0293883 0.000432119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.155098 (89.1709) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142884 (0.821486) +Outpt time (%) = 0.00114083 (0.6559) +Other time (%) = 0.0162659 (9.35175) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2024 0 -2213.3374 -2213.3374 -3383.4058 3383.4058 + 2025 2.0262509e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058 +Loop time of 0.00217104 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737216 -2213.33737216 -2213.33737216 + Force two-norm initial, final = 0.00537878 0.00537878 + Force max component initial, final = 0.000432119 0.000432119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (85.2185) +Neigh time (%) = 0 (0) +Comm time (%) = 1.43051e-05 (0.658906) +Outpt time (%) = 0 (0) +Other time (%) = 0.000306606 (14.1226) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2225 -2213.2225 -3395.5414 3395.5414 + 1960 2.1724453e-10 -2213.2225 -2213.2225 -3395.5414 3395.5414 + 1970 2.3819893e-09 -2213.2225 -2213.2225 -3395.5413 3395.5413 + 1980 1.1631548e-08 -2213.2225 -2213.2225 -3395.541 3395.541 + 1990 6.2540702e-08 -2213.2225 -2213.2225 -3395.539 3395.539 + 2000 2.4628317e-07 -2213.2226 -2213.2226 -3395.5319 3395.5319 + 2010 1.1770354e-06 -2213.2232 -2213.2232 -3395.4944 3395.4944 + 2020 4.3529822e-06 -2213.2251 -2213.2251 -3395.3518 3395.3518 + 2030 1.8934409e-05 -2213.233 -2213.233 -3394.5564 3394.5564 + 2040 5.3859797e-05 -2213.2553 -2213.2553 -3392.6851 3392.6851 + 2050 0.00013099824 -2213.3141 -2213.3141 -3386.3055 3386.3055 + 2060 3.5868299e-07 -2213.3366 -2213.3366 -3383.3877 3383.3877 + 2070 1.2007655e-07 -2213.3368 -2213.3368 -3383.3978 3383.3978 + 2080 3.9546845e-07 -2213.337 -2213.337 -3383.3502 3383.3502 + 2090 2.3427817e-08 -2213.3372 -2213.3372 -3383.4558 3383.4558 + 2100 1.0574464e-08 -2213.3372 -2213.3372 -3383.3832 3383.3832 + 2110 9.0522995e-08 -2213.3373 -2213.3373 -3383.3891 3383.3891 + 2120 1.445845e-07 -2213.3374 -2213.3374 -3383.3316 3383.3316 + 2124 1.4141238e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.174277 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2224704 -2213.33736964 -2213.33737137 + Force two-norm initial, final = 0.501521 0.00561915 + Force max component initial, final = 0.0467143 0.000483905 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.155947 (89.4822) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139213 (0.798802) +Outpt time (%) = 0.00113678 (0.652284) +Other time (%) = 0.0158012 (9.06672) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2124 0 -2213.3374 -2213.3374 -3383.3866 3383.3866 + 2125 2.2114021e-16 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737137 -2213.33737137 -2213.33737137 + Force two-norm initial, final = 0.00561915 0.00561915 + Force max component initial, final = 0.000483905 0.000483905 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190496 (88.0732) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.738536) +Outpt time (%) = 0 (0) +Other time (%) = 0.000241995 (11.1883) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3054 -2213.3054 -3389.0464 3389.0464 + 2060 1.703581e-10 -2213.3054 -2213.3054 -3389.0463 3389.0463 + 2070 1.8678068e-09 -2213.3054 -2213.3054 -3389.0459 3389.0459 + 2080 9.1183946e-09 -2213.3054 -2213.3054 -3389.0443 3389.0443 + 2090 4.8964815e-08 -2213.3055 -2213.3055 -3389.0353 3389.0353 + 2100 1.9179555e-07 -2213.3055 -2213.3055 -3389.0025 3389.0025 + 2110 8.9432746e-07 -2213.306 -2213.306 -3388.8361 3388.8361 + 2120 2.9832683e-06 -2213.3073 -2213.3073 -3388.2645 3388.2645 + 2130 7.9101757e-06 -2213.3106 -2213.3106 -3386.0113 3386.0113 + 2140 1.4059728e-05 -2213.316 -2213.316 -3385.9997 3385.9997 + 2150 3.1447562e-05 -2213.3305 -2213.3305 -3384.2969 3384.2969 + 2160 9.262711e-07 -2213.3369 -2213.3369 -3382.9752 3382.9752 + 2170 7.901468e-08 -2213.3373 -2213.3373 -3383.4377 3383.4377 + 2180 1.0390018e-07 -2213.3373 -2213.3373 -3383.4703 3383.4703 + 2190 1.8468906e-08 -2213.3373 -2213.3373 -3383.5298 3383.5298 + 2200 6.6229556e-09 -2213.3374 -2213.3374 -3383.3845 3383.3845 + 2210 1.5304315e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909 + 2216 4.2859923e-09 -2213.3374 -2213.3374 -3383.3991 3383.3991 +Loop time of 0.166266 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30543095 -2213.3373842 -2213.33738492 + Force two-norm initial, final = 0.444117 0.00596569 + Force max component initial, final = 0.041327 0.000511123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.148009 (89.0195) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013299 (0.799862) +Outpt time (%) = 0.00106478 (0.640406) +Other time (%) = 0.0158622 (9.54027) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2216 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 + 2217 2.4925714e-16 -2213.3374 -2213.3374 -3383.3991 3383.3991 +Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738492 -2213.33738492 -2213.33738492 + Force two-norm initial, final = 0.00596569 0.00596569 + Force max component initial, final = 0.000511123 0.000511123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (86.5009) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.657675) +Outpt time (%) = 0 (0) +Other time (%) = 0.000274658 (12.8414) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1860 9.759105e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1870 1.0700433e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1880 5.2252041e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1890 2.809586e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 1900 1.1066537e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 1910 5.2926047e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 1920 1.9688236e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 + 1930 8.9708794e-06 -2213.2904 -2213.2904 -3388.4321 3388.4321 + 1940 2.5679605e-05 -2213.3006 -2213.3006 -3387.164 3387.164 + 1950 5.3989135e-05 -2213.3268 -2213.3268 -3384.478 3384.478 + 1960 9.3338371e-07 -2213.3366 -2213.3366 -3383.6052 3383.6052 + 1970 1.9692682e-07 -2213.3368 -2213.3368 -3383.5047 3383.5047 + 1980 4.6996226e-07 -2213.337 -2213.337 -3383.446 3383.446 + 1990 1.709731e-08 -2213.3372 -2213.3372 -3383.4242 3383.4242 + 2000 1.1357802e-07 -2213.3373 -2213.3373 -3383.4483 3383.4483 + 2010 2.8598064e-08 -2213.3373 -2213.3373 -3383.3935 3383.3935 + 2020 8.6657811e-08 -2213.3373 -2213.3373 -3383.3997 3383.3997 +Loop time of 0.172783 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33732567 -2213.33733387 + Force two-norm initial, final = 0.33614 0.00828103 + Force max component initial, final = 0.0352185 0.000575638 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.154961 (89.6854) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137949 (0.798395) +Outpt time (%) = 0.00106215 (0.614734) +Other time (%) = 0.0153801 (8.90143) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2020 0 -2213.3373 -2213.3373 -3383.3997 3383.3997 + 2021 4.8028103e-16 -2213.3373 -2213.3373 -3383.3997 3383.3997 +Loop time of 0.00216889 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733387 -2213.33733387 -2213.33733387 + Force two-norm initial, final = 0.00828103 0.00828103 + Force max component initial, final = 0.000575638 0.000575638 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191808 (88.4357) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.703529) +Outpt time (%) = 0 (0) +Other time (%) = 0.000235558 (10.8607) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2819 -2213.2819 -3379.494 3379.494 + 2060 4.1041292e-10 -2213.2819 -2213.2819 -3379.4942 3379.4942 + 2070 4.4998677e-09 -2213.2819 -2213.2819 -3379.4953 3379.4953 + 2080 2.1970279e-08 -2213.2819 -2213.2819 -3379.5002 3379.5002 + 2090 1.1804492e-07 -2213.282 -2213.282 -3379.5272 3379.5272 + 2100 4.6347769e-07 -2213.2822 -2213.2822 -3379.6254 3379.6254 + 2110 2.1842279e-06 -2213.2833 -2213.2833 -3380.1168 3380.1168 + 2120 7.5990356e-06 -2213.2866 -2213.2866 -3381.7368 3381.7368 + 2130 2.2687897e-05 -2213.2958 -2213.2958 -3387.4723 3387.4723 + 2140 2.4331339e-05 -2213.3047 -2213.3047 -3388.3212 3388.3212 + 2150 4.5521183e-05 -2213.3265 -2213.3265 -3387.284 3387.284 + 2160 1.7480413e-06 -2213.3361 -2213.3361 -3381.9907 3381.9907 + 2170 2.1179382e-07 -2213.337 -2213.337 -3383.6583 3383.6583 + 2180 1.1293923e-08 -2213.3371 -2213.3371 -3383.2411 3383.2411 + 2190 1.2268729e-07 -2213.3372 -2213.3372 -3383.497 3383.497 + 2200 2.5870696e-07 -2213.3373 -2213.3373 -3383.3039 3383.3039 + 2210 1.5433334e-08 -2213.3373 -2213.3373 -3383.3466 3383.3466 + 2220 6.8343453e-09 -2213.3373 -2213.3373 -3383.3999 3383.3999 + 2227 2.7344684e-08 -2213.3373 -2213.3373 -3383.3964 3383.3964 +Loop time of 0.177605 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28193621 -2213.33734644 -2213.3373494 + Force two-norm initial, final = 0.689328 0.00700012 + Force max component initial, final = 0.0833432 0.000442433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.158837 (89.4327) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146246 (0.823433) +Outpt time (%) = 0.00118589 (0.667714) +Other time (%) = 0.0161197 (9.07615) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2227 0 -2213.3373 -2213.3373 -3383.3964 3383.3964 + 2228 3.431916e-16 -2213.3373 -2213.3373 -3383.3964 3383.3964 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373494 -2213.3373494 -2213.3373494 + Force two-norm initial, final = 0.00700012 0.00700012 + Force max component initial, final = 0.000442433 0.000442433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190616 (88.284) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.795053) +Outpt time (%) = 0 (0) +Other time (%) = 0.000235796 (10.9209) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2572 -2213.2572 -3375.5826 3375.5826 + 2260 4.8449233e-10 -2213.2572 -2213.2572 -3375.5828 3375.5828 + 2270 5.3122703e-09 -2213.2572 -2213.2572 -3375.5845 3375.5845 + 2280 2.5941141e-08 -2213.2572 -2213.2572 -3375.5916 3375.5916 + 2290 1.3949922e-07 -2213.2572 -2213.2572 -3375.631 3375.631 + 2300 5.4962428e-07 -2213.2575 -2213.2575 -3375.7742 3375.7742 + 2310 2.6322916e-06 -2213.2588 -2213.2588 -3376.4904 3376.4904 + 2320 9.7636218e-06 -2213.263 -2213.263 -3378.843 3378.843 + 2330 3.9612448e-05 -2213.2795 -2213.2795 -3386.9494 3386.9494 + 2340 4.8440939e-05 -2213.2982 -2213.2982 -3386.5143 3386.5143 + 2350 6.344483e-05 -2213.3261 -2213.3261 -3382.6591 3382.6591 + 2360 1.4017164e-06 -2213.3362 -2213.3362 -3385.3554 3385.3554 + 2370 3.7843559e-07 -2213.3367 -2213.3367 -3382.4013 3382.4013 + 2380 5.7258242e-07 -2213.3371 -2213.3371 -3383.1216 3383.1216 + 2390 5.277182e-08 -2213.3372 -2213.3372 -3384.3511 3384.3511 + 2400 1.4337797e-07 -2213.3373 -2213.3373 -3384.3743 3384.3743 + 2410 4.1351677e-08 -2213.3373 -2213.3373 -3382.5717 3382.5717 + 2420 8.5422684e-08 -2213.3373 -2213.3373 -3383.6531 3383.6531 +Loop time of 0.170927 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25716335 -2213.33732655 -2213.33733571 + Force two-norm initial, final = 0.748959 0.00987455 + Force max component initial, final = 0.0606848 0.00111504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.153118 (89.5807) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143552 (0.839843) +Outpt time (%) = 0.00106287 (0.621827) +Other time (%) = 0.015311 (8.95762) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2420 0 -2213.3373 -2213.3373 -3383.6531 3383.6531 + 2421 6.8290527e-16 -2213.3373 -2213.3373 -3383.6531 3383.6531 +Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733571 -2213.33733571 -2213.33733571 + Force two-norm initial, final = 0.00987455 0.00987455 + Force max component initial, final = 0.00111504 0.00111504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190997 (88.3047) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.705467) +Outpt time (%) = 0 (0) +Other time (%) = 0.000237703 (10.9899) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3278 -2213.3278 -3384.4225 3384.4225 + 2460 4.2863897e-11 -2213.3278 -2213.3278 -3384.4225 3384.4225 + 2470 4.6998571e-10 -2213.3278 -2213.3278 -3384.4224 3384.4224 + 2480 2.2950669e-09 -2213.3278 -2213.3278 -3384.4224 3384.4224 + 2490 1.2341748e-08 -2213.3278 -2213.3278 -3384.4224 3384.4224 + 2500 4.8632291e-08 -2213.3278 -2213.3278 -3384.4221 3384.4221 + 2510 2.329476e-07 -2213.328 -2213.328 -3384.4204 3384.4204 + 2520 8.6881864e-07 -2213.3283 -2213.3283 -3384.4132 3384.4132 + 2530 3.6881124e-06 -2213.3298 -2213.3298 -3384.3595 3384.3595 + 2540 5.7627872e-06 -2213.3321 -2213.3321 -3384.2982 3384.2982 + 2550 7.403341e-06 -2213.3357 -2213.3357 -3383.1036 3383.1036 + 2560 2.2965045e-07 -2213.337 -2213.337 -3383.564 3383.564 + 2570 7.7478715e-08 -2213.3372 -2213.3372 -3383.3603 3383.3603 + 2580 6.7369486e-09 -2213.3372 -2213.3372 -3383.3773 3383.3773 + 2590 8.4148346e-08 -2213.3373 -2213.3373 -3383.3081 3383.3081 + 2600 1.3490159e-07 -2213.3374 -2213.3374 -3383.3498 3383.3498 + 2610 6.5002916e-09 -2213.3374 -2213.3374 -3383.3844 3383.3844 + 2620 2.14697e-09 -2213.3374 -2213.3374 -3383.3776 3383.3776 + 2627 5.9437554e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863 +Loop time of 0.177713 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.327815 -2213.33738222 -2213.33738274 + Force two-norm initial, final = 0.222772 0.00285014 + Force max component initial, final = 0.0222752 0.000188521 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.159945 (90.0016) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140929 (0.793016) +Outpt time (%) = 0.00112271 (0.631757) +Other time (%) = 0.0152364 (8.57359) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2627 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 + 2628 5.689301e-17 -2213.3374 -2213.3374 -3383.3863 3383.3863 +Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738274 -2213.33738274 -2213.33738274 + Force two-norm initial, final = 0.00285014 0.00285014 + Force max component initial, final = 0.000188521 0.000188521 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191212 (88.4819) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.794351) +Outpt time (%) = 0 (0) +Other time (%) = 0.000231743 (10.7237) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 1960 9.6005278e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 1970 1.0526577e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 1980 5.1403581e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 1990 2.7640841e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2000 1.0889613e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2010 5.2120037e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 + 2020 1.9445434e-06 -2213.3089 -2213.3089 -3386.112 3386.112 + 2030 8.7364936e-06 -2213.3123 -2213.3123 -3385.5994 3385.5994 + 2040 1.8850127e-05 -2213.3201 -2213.3201 -3385.1573 3385.1573 + 2050 2.3891927e-05 -2213.3315 -2213.3315 -3383.613 3383.613 + 2060 7.8691973e-07 -2213.3368 -2213.3368 -3383.3122 3383.3122 + 2070 1.3735612e-07 -2213.3371 -2213.3371 -3383.5316 3383.5316 + 2080 4.4003067e-07 -2213.3373 -2213.3373 -3383.4249 3383.4249 + 2090 1.606976e-08 -2213.3374 -2213.3374 -3383.3855 3383.3855 + 2100 2.8631351e-08 -2213.3374 -2213.3374 -3383.375 3383.375 + 2110 4.9455598e-09 -2213.3374 -2213.3374 -3383.4204 3383.4204 + 2120 1.8255471e-08 -2213.3374 -2213.3374 -3383.378 3383.378 + 2125 4.0832807e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.175845 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773729 -2213.33738167 -2213.33738232 + Force two-norm initial, final = 0.333398 0.00513243 + Force max component initial, final = 0.0311417 0.000345599 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.156633 (89.0742) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162125 (0.921974) +Outpt time (%) = 0.00114179 (0.649314) +Other time (%) = 0.0164495 (9.35451) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2125 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 2126 1.8449003e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.00217509 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738232 -2213.33738232 -2213.33738232 + Force two-norm initial, final = 0.00513243 0.00513243 + Force max component initial, final = 0.000345599 0.000345599 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188804 (86.8026) +Neigh time (%) = 0 (0) +Comm time (%) = 1.54972e-05 (0.712485) +Outpt time (%) = 0 (0) +Other time (%) = 0.000271559 (12.4849) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.279 -2213.279 -3383.9095 3383.9095 + 2060 2.7846745e-10 -2213.279 -2213.279 -3383.9096 3383.9096 + 2070 3.0531216e-09 -2213.279 -2213.279 -3383.9106 3383.9106 + 2080 1.4905089e-08 -2213.279 -2213.279 -3383.9151 3383.9151 + 2090 8.0041626e-08 -2213.279 -2213.279 -3383.9397 3383.9397 + 2100 3.1359058e-07 -2213.2792 -2213.2792 -3384.0291 3384.0291 + 2110 1.4634588e-06 -2213.2799 -2213.2799 -3384.4729 3384.4729 + 2120 4.9142289e-06 -2213.282 -2213.282 -3385.8876 3385.8876 + 2130 1.4128599e-05 -2213.2877 -2213.2877 -3390.0451 3390.0451 + 2140 2.9224409e-05 -2213.2995 -2213.2995 -3387.4629 3387.4629 + 2150 5.6498385e-05 -2213.3266 -2213.3266 -3384.1584 3384.1584 + 2160 4.0749685e-06 -2213.336 -2213.336 -3385.0199 3385.0199 + 2170 8.2333881e-07 -2213.3364 -2213.3364 -3382.892 3382.892 + 2180 1.0497419e-06 -2213.3368 -2213.3368 -3383.4746 3383.4746 + 2190 2.76085e-07 -2213.3371 -2213.3371 -3384.5949 3384.5949 + 2200 6.106254e-08 -2213.3372 -2213.3372 -3383.104 3383.104 + 2210 1.5256666e-07 -2213.3373 -2213.3373 -3383.2975 3383.2975 + 2220 2.6704862e-08 -2213.3373 -2213.3373 -3383.6073 3383.6073 + 2230 6.8526677e-08 -2213.3373 -2213.3373 -3383.5852 3383.5852 + 2236 2.1545678e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888 +Loop time of 0.190585 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2789707 -2213.33734712 -2213.33734808 + Force two-norm initial, final = 0.56781 0.00735174 + Force max component initial, final = 0.0625 0.000470746 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.171801 (90.144) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016675 (0.874938) +Outpt time (%) = 0.00120163 (0.630496) +Other time (%) = 0.0159149 (8.35057) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2236 0 -2213.3373 -2213.3373 -3383.3888 3383.3888 + 2237 3.7853564e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888 +Loop time of 0.0022192 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734808 -2213.33734808 -2213.33734808 + Force two-norm initial, final = 0.00735174 0.00735174 + Force max component initial, final = 0.000470746 0.000470746 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019989 (90.0731) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.719811) +Outpt time (%) = 0 (0) +Other time (%) = 0.000204325 (9.20713) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2611 -2213.2611 -3398.2674 3398.2674 + 2160 4.7985913e-10 -2213.2611 -2213.2611 -3398.2673 3398.2673 + 2170 5.261146e-09 -2213.2611 -2213.2611 -3398.266 3398.266 + 2180 2.5683615e-08 -2213.2611 -2213.2611 -3398.2604 3398.2604 + 2190 1.3789868e-07 -2213.2612 -2213.2612 -3398.2297 3398.2297 + 2200 5.398879e-07 -2213.2614 -2213.2614 -3398.1179 3398.1179 + 2210 2.5107264e-06 -2213.2626 -2213.2626 -3397.5511 3397.5511 + 2220 8.2992308e-06 -2213.2662 -2213.2662 -3395.6017 3395.6017 + 2230 2.0633248e-05 -2213.2745 -2213.2745 -3388.0163 3388.0163 + 2240 3.3601887e-05 -2213.2879 -2213.2879 -3389.4631 3389.4631 + 2250 7.0060093e-05 -2213.3216 -2213.3216 -3384.6395 3384.6395 + 2260 7.9442438e-06 -2213.3343 -2213.3343 -3374.7414 3374.7414 + 2270 7.2349333e-07 -2213.3363 -2213.3363 -3383.5294 3383.5294 + 2280 1.1398035e-06 -2213.3367 -2213.3367 -3384.2951 3384.2951 + 2290 3.2511029e-07 -2213.3372 -2213.3372 -3382.3635 3382.3635 + 2300 4.6408892e-08 -2213.3372 -2213.3372 -3383.6608 3383.6608 + 2310 1.4104966e-07 -2213.3373 -2213.3373 -3383.9878 3383.9878 + 2320 2.4891615e-08 -2213.3373 -2213.3373 -3383.1277 3383.1277 + 2330 6.260943e-09 -2213.3373 -2213.3373 -3383.5759 3383.5759 + 2333 9.4099887e-09 -2213.3373 -2213.3373 -3383.403 3383.403 +Loop time of 0.185613 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26108707 -2213.33733837 -2213.33733897 + Force two-norm initial, final = 0.745371 0.00781094 + Force max component initial, final = 0.0730043 0.000540572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.1679 (90.4567) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00154209 (0.830809) +Outpt time (%) = 0.00126696 (0.682579) +Other time (%) = 0.0149045 (8.02987) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2333 0 -2213.3373 -2213.3373 -3383.403 3383.403 + 2334 4.2729997e-16 -2213.3373 -2213.3373 -3383.403 3383.403 +Loop time of 0.00216818 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733897 -2213.33733897 -2213.33733897 + Force two-norm initial, final = 0.00781094 0.00781094 + Force max component initial, final = 0.000540572 0.000540572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190496 (87.8601) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.73675) +Outpt time (%) = 0 (0) +Other time (%) = 0.00024724 (11.4031) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3202 -2213.3202 -3392.9843 3392.9843 + 2260 7.5019294e-11 -2213.3202 -2213.3202 -3392.9842 3392.9842 + 2270 8.2254855e-10 -2213.3202 -2213.3202 -3392.9829 3392.9829 + 2280 4.0165229e-09 -2213.3202 -2213.3202 -3392.9771 3392.9771 + 2290 2.1593311e-08 -2213.3202 -2213.3202 -3392.9454 3392.9454 + 2300 8.4999882e-08 -2213.3202 -2213.3202 -3392.8299 3392.8299 + 2310 4.0526557e-07 -2213.3204 -2213.3204 -3392.2509 3392.2509 + 2320 1.4896325e-06 -2213.321 -2213.321 -3390.3311 3390.3311 + 2330 6.3507607e-06 -2213.3235 -2213.3235 -3383.617 3383.617 + 2340 1.1918931e-05 -2213.3285 -2213.3285 -3385.1363 3385.1363 + 2350 1.4402295e-05 -2213.3355 -2213.3355 -3383.4328 3383.4328 + 2360 6.6854132e-07 -2213.3363 -2213.3363 -3378.8113 3378.8113 + 2370 2.2765377e-07 -2213.3366 -2213.3366 -3383.4181 3383.4181 + 2380 8.759794e-07 -2213.337 -2213.337 -3384.07 3384.07 + 2390 3.9799916e-08 -2213.3373 -2213.3373 -3382.7384 3382.7384 + 2400 9.5798875e-09 -2213.3374 -2213.3374 -3383.5819 3383.5819 + 2410 4.1403497e-08 -2213.3374 -2213.3374 -3383.7938 3383.7938 + 2420 3.5463257e-09 -2213.3374 -2213.3374 -3383.1829 3383.1829 + 2421 4.3850101e-09 -2213.3374 -2213.3374 -3383.3282 3383.3282 +Loop time of 0.170143 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32015715 -2213.33738337 -2213.33738379 + Force two-norm initial, final = 0.294714 0.00452903 + Force max component initial, final = 0.0683941 0.00121877 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150608 (88.5186) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136685 (0.803355) +Outpt time (%) = 0.00113153 (0.665049) +Other time (%) = 0.0170364 (10.013) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2421 0 -2213.3374 -2213.3374 -3383.3282 3383.3282 + 2422 1.436605e-16 -2213.3374 -2213.3374 -3383.3282 3383.3282 +Loop time of 0.00213218 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738379 -2213.33738379 -2213.33738379 + Force two-norm initial, final = 0.00452903 0.00452903 + Force max component initial, final = 0.00121877 0.00121877 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (86.7606) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.749189) +Outpt time (%) = 0 (0) +Other time (%) = 0.000266314 (12.4902) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2843 -2213.2843 -3394.0284 3394.0284 + 2360 2.2311245e-10 -2213.2843 -2213.2843 -3394.0283 3394.0283 + 2370 2.4462886e-09 -2213.2843 -2213.2843 -3394.0273 3394.0273 + 2380 1.194458e-08 -2213.2843 -2213.2843 -3394.0231 3394.0231 + 2390 6.4197323e-08 -2213.2844 -2213.2844 -3393.9995 3393.9995 + 2400 2.523926e-07 -2213.2845 -2213.2845 -3393.914 3393.914 + 2410 1.196772e-06 -2213.2851 -2213.2851 -3393.4824 3393.4824 + 2420 4.2889245e-06 -2213.2869 -2213.2869 -3392.0216 3392.0216 + 2430 1.5964059e-05 -2213.2933 -2213.2933 -3386.3863 3386.3863 + 2440 2.8858869e-05 -2213.305 -2213.305 -3386.1329 3386.1329 + 2450 4.7229145e-05 -2213.327 -2213.327 -3382.3121 3382.3121 + 2460 1.2378775e-06 -2213.336 -2213.336 -3379.1759 3379.1759 + 2470 2.9889387e-07 -2213.3367 -2213.3367 -3383.3725 3383.3725 + 2480 8.5955445e-07 -2213.3371 -2213.3371 -3383.6767 3383.6767 + 2490 4.7569238e-09 -2213.3373 -2213.3373 -3384.1802 3384.1802 + 2500 1.2051995e-08 -2213.3374 -2213.3374 -3383.2438 3383.2438 + 2510 3.1320506e-08 -2213.3374 -2213.3374 -3383.1235 3383.1235 + 2520 3.101594e-10 -2213.3374 -2213.3374 -3383.4805 3383.4805 + 2526 2.1687063e-09 -2213.3374 -2213.3374 -3383.4174 3383.4174 +Loop time of 0.177149 on 1 procs for 176 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28432503 -2213.33737947 -2213.33737967 + Force two-norm initial, final = 0.50825 0.00407659 + Force max component initial, final = 0.0632063 0.000344708 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 176 176 + +Pair time (%) = 0.158315 (89.3682) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141191 (0.797021) +Outpt time (%) = 0.00115061 (0.649514) +Other time (%) = 0.0162716 (9.18525) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2526 0 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 2530 1.8622614e-15 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 2540 4.0177888e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 2550 3.1426513e-13 -2213.3374 -2213.3374 -3383.4173 3383.4173 + 2560 1.472613e-12 -2213.3374 -2213.3374 -3383.4173 3383.4173 + 2570 7.3857946e-12 -2213.3374 -2213.3374 -3383.4172 3383.4172 + 2580 2.9626513e-11 -2213.3374 -2213.3374 -3383.4167 3383.4167 + 2590 1.3703204e-10 -2213.3374 -2213.3374 -3383.4146 3383.4146 +Loop time of 0.064496 on 1 procs for 64 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737967 -2213.33737974 -2213.33737975 + Force two-norm initial, final = 0.00407659 0.00403716 + Force max component initial, final = 0.000344708 0.000336869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 64 64 + +Pair time (%) = 0.0568862 (88.2011) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000531912 (0.82472) +Outpt time (%) = 0.000393867 (0.610685) +Other time (%) = 0.00668406 (10.3635) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2210.7729 -2210.7729 -2967.8793 2967.8793 + 2110 4.1246415e-10 -2210.7729 -2210.7729 -2967.879 2967.879 + 2120 4.5225607e-09 -2210.7729 -2210.7729 -2967.8763 2967.8763 + 2130 2.2088106e-08 -2210.7729 -2210.7729 -2967.8643 2967.8643 + 2140 1.1883177e-07 -2210.773 -2210.773 -2967.7987 2967.7987 + 2150 4.698326e-07 -2210.7732 -2210.7732 -2967.5592 2967.5592 + 2160 2.2700454e-06 -2210.7743 -2210.7743 -2966.3447 2966.3447 + 2170 8.9300962e-06 -2210.7777 -2210.7777 -2962.1294 2962.1294 + 2180 2.4920096e-05 -2210.7869 -2210.7869 -2947.0925 2947.0925 + 2190 1.262883e-07 -2210.7923 -2210.7923 -2947.6718 2947.6718 + 2200 3.6077565e-06 -2210.7941 -2210.7941 -2947.8637 2947.8637 + 2210 1.239225e-05 -2210.7997 -2210.7997 -2944.7107 2944.7107 + 2220 6.0604768e-07 -2210.8059 -2210.8059 -2939.1749 2939.1749 + 2230 6.4295145e-06 -2210.8091 -2210.8091 -2936.6174 2936.6174 + 2240 7.4418738e-08 -2210.8164 -2210.8164 -2927.8213 2927.8213 + 2250 1.9477739e-07 -2210.8167 -2210.8167 -2927.3382 2927.3382 + 2260 1.2755962e-08 -2210.8173 -2210.8173 -2926.5328 2926.5328 + 2270 5.4045486e-07 -2210.8177 -2210.8177 -2926.0356 2926.0356 + 2280 2.9465389e-08 -2210.8186 -2210.8186 -2924.4239 2924.4239 + 2290 7.1059813e-08 -2210.8187 -2210.8187 -2924.2802 2924.2802 + 2300 3.6569336e-09 -2210.8189 -2210.8189 -2923.8212 2923.8212 +Loop time of 0.202761 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.7729333 -2210.81885658 -2210.81885774 + Force two-norm initial, final = 0.691047 0.0260478 + Force max component initial, final = 0.105579 0.00180945 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.186224 (91.8442) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163412 (0.805934) +Outpt time (%) = 0.00133944 (0.660598) +Other time (%) = 0.0135632 (6.68923) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2210.8189 -2210.8189 -2923.8212 2923.8212 + 2310 5.8602133e-13 -2210.8189 -2210.8189 -2923.8212 2923.8212 + 2320 6.4258883e-12 -2210.8189 -2210.8189 -2923.8212 2923.8212 + 2330 3.1390421e-11 -2210.8189 -2210.8189 -2923.8211 2923.8211 + 2340 1.6907981e-10 -2210.8189 -2210.8189 -2923.8209 2923.8209 + 2350 6.7127571e-10 -2210.8189 -2210.8189 -2923.8202 2923.8202 + 2360 3.3186455e-09 -2210.8189 -2210.8189 -2923.8163 2923.8163 + 2370 1.4301135e-08 -2210.8189 -2210.8189 -2923.802 2923.802 + 2380 8.1184054e-08 -2210.8189 -2210.8189 -2923.7212 2923.7212 + 2390 2.0875285e-07 -2210.819 -2210.819 -2923.4777 2923.4777 + 2400 5.8802415e-07 -2210.8193 -2210.8193 -2922.4958 2922.4958 + 2410 1.8769502e-10 -2210.8194 -2210.8194 -2921.9696 2921.9696 + 2415 2.4146446e-09 -2210.8194 -2210.8194 -2921.9615 2921.9615 +Loop time of 0.117565 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81885774 -2210.81938017 -2210.81938057 + Force two-norm initial, final = 0.0260478 0.00887173 + Force max component initial, final = 0.00180945 0.000613346 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.108153 (91.994) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000929832 (0.79091) +Outpt time (%) = 0.000740051 (0.629483) +Other time (%) = 0.0077424 (6.58564) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2260 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2270 1.5334501e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2280 7.4876536e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2290 4.02489e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 2300 1.5833913e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 2310 7.5293729e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 2320 2.7365972e-06 -2213.2973 -2213.2973 -3385.3952 3385.3952 + 2330 1.1244909e-05 -2213.3018 -2213.3018 -3386.0244 3386.0244 + 2340 2.5840358e-05 -2213.3122 -2213.3122 -3384.1289 3384.1289 + 2350 4.1152973e-05 -2213.3323 -2213.3323 -3384.0168 3384.0168 + 2360 1.4553291e-06 -2213.3351 -2213.3351 -3384.719 3384.719 + 2370 5.4767725e-07 -2213.3354 -2213.3354 -3384.0382 3384.0382 + 2380 1.6854941e-06 -2213.3362 -2213.3362 -3384.0122 3384.0122 + 2390 1.5598347e-07 -2213.3369 -2213.3369 -3383.4317 3383.4317 + 2400 4.0305476e-08 -2213.3369 -2213.3369 -3383.4469 3383.4469 + 2410 3.4028301e-07 -2213.3371 -2213.3371 -3383.5493 3383.5493 + 2420 4.4445479e-07 -2213.3374 -2213.3374 -3383.1509 3383.1509 + 2430 3.9187387e-09 -2213.3374 -2213.3374 -3383.4685 3383.4685 + 2431 4.8187594e-09 -2213.3374 -2213.3374 -3383.4184 3383.4184 +Loop time of 0.182766 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2957145 -2213.3373868 -2213.3373872 + Force two-norm initial, final = 0.402399 0.00318128 + Force max component initial, final = 0.0392624 0.000297337 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.162217 (88.7569) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162959 (0.891627) +Outpt time (%) = 0.00125885 (0.688777) +Other time (%) = 0.0176601 (9.66271) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2431 0 -2213.3374 -2213.3374 -3383.4184 3383.4184 + 2432 7.0880876e-17 -2213.3374 -2213.3374 -3383.4184 3383.4184 +Loop time of 0.00217891 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373872 -2213.3373872 -2213.3373872 + Force two-norm initial, final = 0.00318128 0.00318128 + Force max component initial, final = 0.000297337 0.000297337 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193501 (88.8062) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.831601) +Outpt time (%) = 0 (0) +Other time (%) = 0.000225782 (10.3622) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2210.788 -2210.788 -2941.47 2941.47 + 2410 2.717718e-10 -2210.788 -2210.788 -2941.47 2941.47 + 2420 2.9799393e-09 -2210.788 -2210.788 -2941.4692 2941.4692 + 2430 1.455482e-08 -2210.788 -2210.788 -2941.4659 2941.4659 + 2440 7.8326e-08 -2210.7881 -2210.7881 -2941.4479 2941.4479 + 2450 3.100633e-07 -2210.7882 -2210.7882 -2941.3819 2941.3819 + 2460 1.5065646e-06 -2210.7889 -2210.7889 -2941.0444 2941.0444 + 2470 6.0840077e-06 -2210.7912 -2210.7912 -2939.8331 2939.8331 + 2480 2.0190612e-05 -2210.7986 -2210.7986 -2934.8229 2934.8229 + 2490 8.4271542e-08 -2210.8052 -2210.8052 -2934.681 2934.681 + 2500 2.4753356e-06 -2210.8064 -2210.8064 -2935.7736 2935.7736 + 2510 8.9188865e-06 -2210.8105 -2210.8105 -2934.8988 2934.8988 + 2520 3.2188083e-07 -2210.8138 -2210.8138 -2931.5796 2931.5796 + 2530 2.865221e-06 -2210.8152 -2210.8152 -2930.5088 2930.5088 + 2540 6.5344003e-08 -2210.8181 -2210.8181 -2926.2236 2926.2236 + 2550 8.6690346e-08 -2210.8182 -2210.8182 -2925.2698 2925.2698 + 2560 6.9449439e-07 -2210.8187 -2210.8187 -2924.4086 2924.4086 + 2570 2.8724959e-10 -2210.8189 -2210.8189 -2923.9471 2923.9471 + 2580 5.5647633e-08 -2210.819 -2210.819 -2923.8536 2923.8536 + 2590 2.3757789e-07 -2210.8191 -2210.8191 -2923.4132 2923.4132 + 2600 4.6174826e-09 -2210.8193 -2210.8193 -2922.481 2922.481 +Loop time of 0.19888 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.78801151 -2210.81930562 -2210.81930692 + Force two-norm initial, final = 0.56094 0.0127789 + Force max component initial, final = 0.150366 0.000849706 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.182968 (91.9993) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159454 (0.801761) +Outpt time (%) = 0.00133061 (0.669053) +Other time (%) = 0.0129867 (6.52989) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2210.8193 -2210.8193 -2922.481 2922.481 + 2610 1.4104605e-13 -2210.8193 -2210.8193 -2922.481 2922.481 + 2620 1.5465914e-12 -2210.8193 -2210.8193 -2922.481 2922.481 + 2630 7.5544895e-12 -2210.8193 -2210.8193 -2922.481 2922.481 + 2640 4.0677571e-11 -2210.8193 -2210.8193 -2922.4809 2922.4809 + 2650 1.6121201e-10 -2210.8193 -2210.8193 -2922.4805 2922.4805 + 2660 7.913495e-10 -2210.8193 -2210.8193 -2922.4788 2922.4788 + 2670 3.2526764e-09 -2210.8193 -2210.8193 -2922.4725 2922.4725 + 2680 1.6588649e-08 -2210.8193 -2210.8193 -2922.4389 2922.4389 + 2690 5.0737643e-08 -2210.8193 -2210.8193 -2922.3285 2922.3285 + 2700 1.5431378e-07 -2210.8194 -2210.8194 -2921.8145 2921.8145 + 2705 1.3283532e-07 -2210.8194 -2210.8194 -2921.3323 2921.3323 +Loop time of 0.10693 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81930692 -2210.8194398 -2210.81944388 + Force two-norm initial, final = 0.0127789 0.00258959 + Force max component initial, final = 0.000849706 0.000179098 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0983393 (91.9661) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000846148 (0.79131) +Outpt time (%) = 0.000670195 (0.62676) +Other time (%) = 0.00707436 (6.61587) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2565 -2213.2565 -3376.0644 3376.0644 + 2560 4.7353658e-10 -2213.2565 -2213.2565 -3376.0646 3376.0646 + 2570 5.1918294e-09 -2213.2565 -2213.2565 -3376.0671 3376.0671 + 2580 2.5345296e-08 -2213.2565 -2213.2565 -3376.0777 3376.0777 + 2590 1.3608437e-07 -2213.2566 -2213.2566 -3376.1356 3376.1356 + 2600 5.3281307e-07 -2213.2568 -2213.2568 -3376.3462 3376.3462 + 2610 2.4786184e-06 -2213.258 -2213.258 -3377.3963 3377.3963 + 2620 8.205089e-06 -2213.2616 -2213.2616 -3380.8079 3380.8079 + 2630 2.0903361e-05 -2213.27 -2213.27 -3391.8895 3391.8895 + 2640 3.5733333e-05 -2213.284 -2213.284 -3388.8351 3388.8351 + 2650 7.3789858e-05 -2213.3202 -2213.3202 -3388.7434 3388.7434 + 2660 5.9960772e-06 -2213.3324 -2213.3324 -3392.9043 3392.9043 + 2670 2.6098042e-06 -2213.3367 -2213.3367 -3382.4314 3382.4314 + 2680 2.0817625e-07 -2213.3368 -2213.3368 -3384.1442 3384.1442 + 2690 4.5811276e-07 -2213.337 -2213.337 -3382.7857 3382.7857 + 2700 9.3155363e-09 -2213.3372 -2213.3372 -3382.9373 3382.9373 + 2710 6.4521508e-09 -2213.3373 -2213.3373 -3383.4922 3383.4922 + 2720 2.0009404e-08 -2213.3373 -2213.3373 -3383.3668 3383.3668 + 2730 8.5425347e-08 -2213.3374 -2213.3374 -3383.4398 3383.4398 +Loop time of 0.180418 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25650649 -2213.3373643 -2213.33737054 + Force two-norm initial, final = 0.740445 0.00745891 + Force max component initial, final = 0.0685478 0.000883885 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.161377 (89.4464) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014379 (0.796984) +Outpt time (%) = 0.00112987 (0.626249) +Other time (%) = 0.0164728 (9.13036) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3374 -2213.3374 -3383.4398 3383.4398 + 2731 3.8965179e-16 -2213.3374 -2213.3374 -3383.4398 3383.4398 +Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737054 -2213.33737054 -2213.33737054 + Force two-norm initial, final = 0.00745891 0.00745891 + Force max component initial, final = 0.000883885 0.000883885 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018487 (86.6272) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.793207) +Outpt time (%) = 0 (0) +Other time (%) = 0.000268459 (12.5796) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2210.7875 -2210.7875 -2921.2253 2921.2253 + 2710 4.3849904e-10 -2210.7875 -2210.7875 -2921.2254 2921.2254 + 2720 4.8080804e-09 -2210.7875 -2210.7875 -2921.2261 2921.2261 + 2730 2.3484002e-08 -2210.7875 -2210.7875 -2921.2291 2921.2291 + 2740 1.2637858e-07 -2210.7875 -2210.7875 -2921.2454 2921.2454 + 2750 5.0030956e-07 -2210.7878 -2210.7878 -2921.3051 2921.3051 + 2760 2.4309811e-06 -2210.7889 -2210.7889 -2921.6058 2921.6058 + 2770 9.8029412e-06 -2210.7927 -2210.7927 -2922.6363 2922.6363 + 2780 2.9727756e-05 -2210.8036 -2210.8036 -2926.3268 2926.3268 + 2790 7.7909667e-08 -2210.8078 -2210.8078 -2927.8729 2927.8729 + 2800 2.2359717e-06 -2210.8089 -2210.8089 -2927.4122 2927.4122 + 2810 6.1963956e-06 -2210.8118 -2210.8118 -2926.7828 2926.7828 + 2820 2.4428475e-07 -2210.8147 -2210.8147 -2926.9446 2926.9446 + 2830 2.5773621e-06 -2210.8159 -2210.8159 -2925.837 2925.837 + 2840 3.3120249e-08 -2210.8184 -2210.8184 -2923.7207 2923.7207 + 2850 6.6456992e-08 -2210.8185 -2210.8185 -2923.6978 2923.6978 + 2860 4.3130811e-09 -2210.8187 -2210.8187 -2923.3292 2923.3292 + 2870 1.8148807e-07 -2210.8189 -2210.8189 -2923.1346 2923.1346 + 2880 9.8118539e-09 -2210.8192 -2210.8192 -2922.422 2922.422 + 2890 2.3962018e-08 -2210.8192 -2210.8192 -2922.368 2922.368 + 2900 1.0538236e-08 -2210.8192 -2210.8192 -2922.3417 2922.3417 +Loop time of 0.198874 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.78746295 -2210.81919575 -2210.81919728 + Force two-norm initial, final = 0.712523 0.0170138 + Force max component initial, final = 0.0715418 0.00121796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.182559 (91.7961) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161266 (0.810897) +Outpt time (%) = 0.00132155 (0.664518) +Other time (%) = 0.0133812 (6.7285) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2910 2.5001933e-13 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2920 2.7414228e-12 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2930 1.3388206e-11 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2940 7.2031936e-11 -2210.8192 -2210.8192 -2922.3416 2922.3416 + 2950 2.8428363e-10 -2210.8192 -2210.8192 -2922.3413 2922.3413 + 2960 1.3740555e-09 -2210.8192 -2210.8192 -2922.3395 2922.3395 + 2970 5.2326376e-09 -2210.8192 -2210.8192 -2922.3332 2922.3332 + 2980 2.4461595e-08 -2210.8192 -2210.8192 -2922.3017 2922.3017 + 2990 8.6005219e-08 -2210.8192 -2210.8192 -2922.1935 2922.1935 + 3000 3.0664643e-07 -2210.8194 -2210.8194 -2921.698 2921.698 + 3003 3.7174658e-07 -2210.8194 -2210.8194 -2921.4041 2921.4041 +Loop time of 0.10325 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81919728 -2210.81941514 -2210.81942806 + Force two-norm initial, final = 0.0170138 0.00497533 + Force max component initial, final = 0.00121796 0.000351084 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0950263 (92.0351) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000826597 (0.800578) +Outpt time (%) = 0.000650883 (0.630395) +Other time (%) = 0.00674629 (6.53394) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2626 -2213.2626 -3389.6783 3389.6783 + 2860 2.3366668e-10 -2213.2626 -2213.2626 -3389.6783 3389.6783 + 2870 2.5620529e-09 -2213.2626 -2213.2626 -3389.6783 3389.6783 + 2880 1.2510919e-08 -2213.2626 -2213.2626 -3389.6781 3389.6781 + 2890 6.7270647e-08 -2213.2627 -2213.2627 -3389.6773 3389.6773 + 2900 2.6495468e-07 -2213.2628 -2213.2628 -3389.6744 3389.6744 + 2910 1.2667002e-06 -2213.2634 -2213.2634 -3389.6583 3389.6583 + 2920 4.6875287e-06 -2213.2654 -2213.2654 -3389.5875 3389.5875 + 2930 1.9552723e-05 -2213.2733 -2213.2733 -3389.0209 3389.0209 + 2940 3.6464704e-05 -2213.2879 -2213.2879 -3387.5863 3387.5863 + 2950 7.3647367e-05 -2213.323 -2213.323 -3384.6976 3384.6976 + 2960 7.900643e-07 -2213.3361 -2213.3361 -3383.7939 3383.7939 + 2970 2.8206522e-07 -2213.3366 -2213.3366 -3383.5591 3383.5591 + 2980 7.9844771e-07 -2213.337 -2213.337 -3383.5259 3383.5259 + 2990 4.8234216e-08 -2213.3373 -2213.3373 -3383.3264 3383.3264 + 3000 2.4854974e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588 + 3010 3.5744823e-08 -2213.3374 -2213.3374 -3383.3867 3383.3867 + 3018 1.182628e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.167153 on 1 procs for 168 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26262303 -2213.33737828 -2213.33737942 + Force two-norm initial, final = 0.520132 0.00492247 + Force max component initial, final = 0.0761579 0.0003736 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 168 168 + +Pair time (%) = 0.149857 (89.6524) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137448 (0.822291) +Outpt time (%) = 0.00106096 (0.634726) +Other time (%) = 0.0148609 (8.89058) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3018 0 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 3019 1.6970389e-16 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737942 -2213.33737942 -2213.33737942 + Force two-norm initial, final = 0.00492247 0.00492247 + Force max component initial, final = 0.0003736 0.0003736 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190592 (88.7335) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.699301) +Outpt time (%) = 0 (0) +Other time (%) = 0.000226974 (10.5672) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2210.7635 -2210.7635 -2990.3416 2990.3416 + 3010 9.2425308e-10 -2210.7635 -2210.7635 -2990.3416 2990.3416 + 3020 1.013388e-08 -2210.7635 -2210.7635 -2990.3414 2990.3414 + 3030 4.9485413e-08 -2210.7635 -2210.7635 -2990.3405 2990.3405 + 3040 2.6601212e-07 -2210.7636 -2210.7636 -2990.3357 2990.3357 + 3050 1.0480283e-06 -2210.7641 -2210.7641 -2990.3175 2990.3175 + 3060 4.9843445e-06 -2210.7664 -2210.7664 -2990.2086 2990.2086 + 3070 1.8196433e-05 -2210.7736 -2210.7736 -2989.6083 2989.6083 + 3080 3.4803095e-05 -2210.787 -2210.787 -2983.8059 2983.8059 + 3090 1.3412422e-07 -2210.7915 -2210.7915 -2977.0237 2977.0237 + 3100 3.4970641e-06 -2210.7933 -2210.7933 -2976.2013 2976.2013 + 3110 1.2101084e-05 -2210.7986 -2210.7986 -2968.5601 2968.5601 + 3120 7.5960261e-07 -2210.805 -2210.805 -2956.7557 2956.7557 + 3130 6.9281411e-06 -2210.8084 -2210.8084 -2950.3744 2950.3744 + 3140 2.1488689e-07 -2210.8161 -2210.8161 -2932.0356 2932.0356 + 3150 2.2681179e-07 -2210.8165 -2210.8165 -2931.1534 2931.1534 + 3160 1.3924044e-08 -2210.8172 -2210.8172 -2929.7223 2929.7223 + 3170 5.7727535e-07 -2210.8176 -2210.8176 -2928.8451 2928.8451 + 3180 3.1480161e-08 -2210.8185 -2210.8185 -2926.1092 2926.1092 + 3190 7.5484366e-08 -2210.8186 -2210.8186 -2925.88 2925.88 + 3200 3.8950711e-09 -2210.8188 -2210.8188 -2925.1602 2925.1602 +Loop time of 0.204669 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.76347178 -2210.81881501 -2210.81881625 + Force two-norm initial, final = 1.03445 0.0268825 + Force max component initial, final = 0.102997 0.00189104 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.18813 (91.919) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00166202 (0.812051) +Outpt time (%) = 0.00139952 (0.683795) +Other time (%) = 0.0134778 (6.58517) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3200 0 -2210.8188 -2210.8188 -2925.1602 2925.1602 + 3210 6.2418299e-13 -2210.8188 -2210.8188 -2925.1602 2925.1602 + 3220 6.8443407e-12 -2210.8188 -2210.8188 -2925.1602 2925.1602 + 3230 3.3434531e-11 -2210.8188 -2210.8188 -2925.1601 2925.1601 + 3240 1.8008948e-10 -2210.8188 -2210.8188 -2925.1598 2925.1598 + 3250 7.149727e-10 -2210.8188 -2210.8188 -2925.1586 2925.1586 + 3260 3.5344124e-09 -2210.8188 -2210.8188 -2925.1525 2925.1525 + 3270 1.5223557e-08 -2210.8188 -2210.8188 -2925.1301 2925.1301 + 3280 8.6448584e-08 -2210.8189 -2210.8189 -2925.0031 2925.0031 + 3290 2.2273374e-07 -2210.819 -2210.819 -2924.6231 2924.6231 + 3300 6.281021e-07 -2210.8193 -2210.8193 -2923.116 2923.116 + 3310 2.0249275e-10 -2210.8194 -2210.8194 -2922.3256 2922.3256 + 3315 2.6067974e-09 -2210.8194 -2210.8194 -2922.3149 2922.3149 +Loop time of 0.117971 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81881625 -2210.81937404 -2210.81937447 + Force two-norm initial, final = 0.0268825 0.00921546 + Force max component initial, final = 0.00189104 0.000621013 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.108736 (92.1717) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102711 (0.870644) +Outpt time (%) = 0.000731945 (0.620445) +Other time (%) = 0.00747609 (6.33723) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3047 -2213.3047 -3388.4226 3388.4226 + 2460 7.7585564e-11 -2213.3047 -2213.3047 -3388.4226 3388.4226 + 2470 8.506936e-10 -2213.3047 -2213.3047 -3388.4223 3388.4223 + 2480 4.1541375e-09 -2213.3047 -2213.3047 -3388.4212 3388.4212 + 2490 2.2338011e-08 -2213.3047 -2213.3047 -3388.4152 3388.4152 + 2500 8.8011716e-08 -2213.3047 -2213.3047 -3388.3933 3388.3933 + 2510 4.213848e-07 -2213.3049 -2213.3049 -3388.2832 3388.2832 + 2520 1.5768872e-06 -2213.3056 -2213.3056 -3387.9123 3387.9123 + 2530 7.3455894e-06 -2213.3084 -2213.3084 -3386.5075 3386.5075 + 2540 1.6663334e-05 -2213.3153 -2213.3153 -3385.9638 3385.9638 + 2550 3.0708075e-05 -2213.3304 -2213.3304 -3384.1457 3384.1457 + 2560 2.3946628e-07 -2213.3371 -2213.3371 -3382.7852 3382.7852 + 2570 5.7379092e-08 -2213.3372 -2213.3372 -3383.4046 3383.4046 + 2580 1.7649567e-07 -2213.3373 -2213.3373 -3383.5059 3383.5059 + 2590 4.2238132e-09 -2213.3374 -2213.3374 -3383.5793 3383.5793 + 2600 4.5272412e-09 -2213.3374 -2213.3374 -3383.3548 3383.3548 + 2610 2.3127141e-08 -2213.3374 -2213.3374 -3383.3329 3383.3329 + 2620 1.9691208e-09 -2213.3374 -2213.3374 -3383.4164 3383.4164 +Loop time of 0.17055 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3046868 -2213.33738096 -2213.33738123 + Force two-norm initial, final = 0.299713 0.0041602 + Force max component initial, final = 0.0331465 0.0003742 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.151762 (88.9837) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138164 (0.810105) +Outpt time (%) = 0.00105715 (0.619846) +Other time (%) = 0.0163496 (9.58636) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3374 -2213.3374 -3383.4164 3383.4164 + 2621 1.2121467e-16 -2213.3374 -2213.3374 -3383.4164 3383.4164 +Loop time of 0.00216484 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738123 -2213.33738123 -2213.33738123 + Force two-norm initial, final = 0.0041602 0.0041602 + Force max component initial, final = 0.0003742 0.0003742 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191522 (88.4692) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.748899) +Outpt time (%) = 0 (0) +Other time (%) = 0.000233412 (10.7819) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2289 -2213.2289 -3402.4916 3402.4916 + 2710 2.4265039e-10 -2213.2289 -2213.2289 -3402.4915 3402.4915 + 2720 2.6605696e-09 -2213.2289 -2213.2289 -3402.4902 3402.4902 + 2730 1.2992362e-08 -2213.2289 -2213.2289 -3402.4844 3402.4844 + 2740 6.9869065e-08 -2213.2289 -2213.2289 -3402.4528 3402.4528 + 2750 2.7535536e-07 -2213.2291 -2213.2291 -3402.3376 3402.3376 + 2760 1.3200975e-06 -2213.2297 -2213.2297 -3401.7582 3401.7582 + 2770 4.9527016e-06 -2213.2318 -2213.2318 -3399.8182 3399.8182 + 2780 2.2613276e-05 -2213.2409 -2213.2409 -3392.6408 3392.6408 + 2790 5.6803742e-05 -2213.2643 -2213.2643 -3391.6055 3391.6055 + 2800 0.00011279578 -2213.3168 -2213.3168 -3385.0447 3385.0447 + 2810 1.848032e-06 -2213.3351 -2213.3351 -3381.3633 3381.3633 + 2820 4.9280673e-07 -2213.3356 -2213.3356 -3383.7767 3383.7767 + 2830 1.5104501e-06 -2213.3364 -2213.3364 -3383.3308 3383.3308 + 2840 1.038024e-07 -2213.3371 -2213.3371 -3382.141 3382.141 + 2850 2.5554762e-08 -2213.3371 -2213.3371 -3383.7295 3383.7295 + 2860 1.6313319e-07 -2213.3372 -2213.3372 -3383.5007 3383.5007 + 2870 2.5474388e-07 -2213.3374 -2213.3374 -3383.9541 3383.9541 + 2874 1.3718448e-08 -2213.3374 -2213.3374 -3383.5084 3383.5084 +Loop time of 0.172698 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.22889348 -2213.33735543 -2213.3373574 + Force two-norm initial, final = 0.530036 0.0076394 + Force max component initial, final = 0.0541313 0.000707933 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.154123 (89.2444) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135875 (0.786777) +Outpt time (%) = 0.00113487 (0.657143) +Other time (%) = 0.0160811 (9.31168) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2874 0 -2213.3374 -2213.3374 -3383.5084 3383.5084 + 2875 4.0873793e-16 -2213.3374 -2213.3374 -3383.5084 3383.5084 +Loop time of 0.0021348 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373574 -2213.3373574 -2213.3373574 + Force two-norm initial, final = 0.0076394 0.0076394 + Force max component initial, final = 0.000707933 0.000707933 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184584 (86.4642) +Neigh time (%) = 0 (0) +Comm time (%) = 1.97887e-05 (0.92696) +Outpt time (%) = 0 (0) +Other time (%) = 0.000269175 (12.6089) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.267 -2213.267 -3390.271 3390.271 + 2960 1.4574484e-10 -2213.267 -2213.267 -3390.271 3390.271 + 2970 1.5980015e-09 -2213.267 -2213.267 -3390.2709 3390.2709 + 2980 7.8026446e-09 -2213.267 -2213.267 -3390.2708 3390.2708 + 2990 4.1936535e-08 -2213.267 -2213.267 -3390.2699 3390.2699 + 3000 1.6488985e-07 -2213.2671 -2213.2671 -3390.2668 3390.2668 + 3010 7.8231987e-07 -2213.2674 -2213.2674 -3390.2497 3390.2497 + 3020 2.8276862e-06 -2213.2687 -2213.2687 -3390.1775 3390.1775 + 3030 1.2077664e-05 -2213.2734 -2213.2734 -3389.7067 3389.7067 + 3040 3.2131282e-05 -2213.2867 -2213.2867 -3388.647 3388.647 + 3050 7.2886875e-05 -2213.3219 -2213.3219 -3385.42 3385.42 + 3060 3.936633e-07 -2213.3369 -2213.3369 -3383.3665 3383.3665 + 3070 1.051171e-07 -2213.337 -2213.337 -3383.4665 3383.4665 + 3080 3.0631308e-07 -2213.3372 -2213.3372 -3383.5085 3383.5085 + 3090 3.6618175e-08 -2213.3373 -2213.3373 -3383.3692 3383.3692 + 3100 2.053406e-08 -2213.3373 -2213.3373 -3383.3501 3383.3501 + 3110 4.4711177e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 + 3117 6.584192e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.167823 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26696081 -2213.33737238 -2213.33737354 + Force two-norm initial, final = 0.410782 0.00864358 + Force max component initial, final = 0.0411416 0.000542984 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.148379 (88.4143) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142622 (0.849837) +Outpt time (%) = 0.00110912 (0.660889) +Other time (%) = 0.0169082 (10.075) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.27283 Mbytes +Step Temp PotEng pe Press press + 3117 0 -2213.3374 -2213.3374 -3383.4018 3383.4018 + 3118 5.2325575e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737354 -2213.33737354 -2213.33737354 + Force two-norm initial, final = 0.00864358 0.00864358 + Force max component initial, final = 0.000542984 0.000542984 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185585 (84.1604) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.735215) +Outpt time (%) = 0 (0) +Other time (%) = 0.000333071 (15.1043) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Loop time of 25.5012 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 6.39894 (25.0927) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 19.1023 (74.9073) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.9Jan12.linux.3 b/examples/tad/log.tad.9Jan12.linux.3 new file mode 100644 index 0000000000..846a8eb96c --- /dev/null +++ b/examples/tad/log.tad.9Jan12.linux.3 @@ -0,0 +1,39 @@ +LAMMPS (10 Jan 2012) +Running on 3 partitions of processors +Step CPU N M Status Barrier Margin t_lo delt_lo +1000 0.000 0 0 E 0.000 0.000 0.000 0.000 +1150 0.893 0 0 DF 2.957 0.000 0.000 17626.816 +1550 2.481 0 1 DF 0.510 0.049 0.000 1251.448 +1950 4.250 0 2 D 2.971 0.610 0.000 114049.225 +2350 5.927 0 3 D 0.510 0.867 0.000 3071.754 +2800 7.861 0 4 D 2.971 1.156 0.000 216085.667 +1550 7.862 1 1 E 0.510 0.000 1251.448 1251.448 +1650 8.398 1 0 DF 0.510 0.000 1251.448 227.532 +1750 8.936 1 1 D 0.510 0.461 1251.448 455.047 +1850 9.482 1 2 D 0.510 0.692 1251.448 682.596 +1950 10.014 1 3 D 0.510 0.923 1251.448 910.144 +2050 10.557 1 4 D 0.510 1.154 1251.448 1137.675 +1650 10.557 2 0 E 0.510 0.000 1478.980 227.532 +1850 11.450 2 0 DF 0.510 0.000 1478.980 455.054 +2050 12.341 2 1 D 0.510 0.549 1478.980 910.140 +2250 13.230 2 2 D 0.510 0.823 1478.980 1365.169 +2450 14.126 2 3 D 0.510 1.098 1478.980 1820.232 +1850 14.126 3 0 E 0.510 0.000 1934.033 455.054 +1950 14.670 3 0 DF 0.510 0.000 1934.033 227.541 +2050 15.230 3 1 D 0.510 0.461 1934.033 455.092 +2150 15.771 3 2 D 0.510 0.692 1934.033 682.654 +2250 16.308 3 3 D 0.510 0.923 1934.033 910.147 +2350 16.909 3 4 D 0.510 1.154 1934.033 1137.725 +1950 16.909 4 0 E 0.510 0.000 2161.574 227.541 +2100 17.755 4 0 DF 2.518 0.000 2161.574 8681.348 +2250 18.460 4 1 DF 0.510 0.045 2161.574 682.611 +2400 19.303 4 2 D 2.518 0.455 2161.574 26042.889 +2550 20.006 4 3 D 0.510 0.607 2161.574 1365.321 +2700 20.846 4 4 D 2.518 0.759 2161.574 43403.531 +2850 21.543 4 5 D 0.510 0.911 2161.574 2047.918 +3000 22.407 4 6 D 2.518 1.063 2161.574 60770.044 +2250 22.407 5 1 E 0.510 0.000 2844.185 682.611 +2450 23.291 5 0 DF 0.510 0.000 2844.185 455.071 +2700 24.340 5 1 D 0.510 0.617 2844.185 1023.952 +2950 25.407 5 2 D 0.510 0.960 2844.185 1592.756 +Loop time of 25.5788 on 3 procs for 2000 steps with 511 atoms diff --git a/examples/tad/log.tad.neb.9Jan12.linux.3 b/examples/tad/log.tad.neb.9Jan12.linux.3 new file mode 100644 index 0000000000..fec63de035 --- /dev/null +++ b/examples/tad/log.tad.neb.9Jan12.linux.3 @@ -0,0 +1,487 @@ +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1150 11.6554 6.62337 0.377272 0.761559 11.8694 5.1085 2.15591 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33 +1170 11.6512 6.62037 0.377248 0.761453 11.8653 5.10773 2.15515 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33 +1190 11.5433 6.54347 0.376636 0.758709 11.7601 5.08807 2.13555 2.7281 0 -2213.28 0.499996 -2208.19 1 -2210.33 +1210 9.72273 5.2217 0.36548 0.70781 9.99449 4.75847 1.8071 2.72903 0 -2213.28 0.499949 -2208.52 1 -2210.33 +1230 4.03625 1.89401 0.285681 0.33788 4.64048 3.01397 0.0693848 2.84058 0 -2213.29 0.503837 -2210.27 1 -2210.34 +1250 2.91187 0.632304 0.149015 0.285227 0.285227 2.95113 0 4.16068 0 -2213.32 0.483278 -2212.44 1 -2210.37 +1270 2.21864 0.412087 0.0735697 0.213012 0.213012 2.9596 0 5.43034 0 -2213.34 0.415854 -2210.57 1 -2210.38 +1290 1.26025 0.240655 0.0851694 0.274204 0.274204 2.95838 0 4.65566 0 -2213.34 0.426179 -2212.71 1 -2210.38 +1310 1.19063 0.562065 0.178273 1.12853 1.12853 2.97311 0 3.93499 0 -2213.34 0.442578 -2213.23 1 -2210.36 +1330 0.895322 0.472645 0.0176755 0.895322 0.895322 2.96769 0 3.68571 0 -2213.34 0.470276 -2213.3 1 -2210.37 +1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 +1370 0.335823 0.115843 0.00293641 0.223928 0.223928 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 +1390 0.335758 0.115176 0.00292783 0.222641 0.222641 2.95802 0 3.61669 0 -2213.34 0.479095 -2213.29 1 -2210.38 +1410 0.334544 0.102935 0.0027735 0.199029 0.199029 2.9579 0 3.61655 0 -2213.34 0.479146 -2213.29 1 -2210.38 +1430 0.315628 0.0285281 0.00192657 0.0510591 0.0510591 2.95743 0 3.61286 0 -2213.34 0.480234 -2213.29 1 -2210.38 +1450 0.119947 0.0618074 0.00138469 0.119947 0.119947 2.95758 0 3.56152 0 -2213.34 0.49978 -2213.23 1 -2210.38 +1470 0.0579776 0.029747 0.000739585 0.0579776 0.0579776 2.95744 0 3.56502 0 -2213.34 0.503437 -2213.22 1 -2210.38 +1490 0.0278376 0.0143442 0.000335725 0.0278376 0.0278376 2.9574 0 3.571 0 -2213.34 0.501089 -2213.24 1 -2210.38 +1510 0.00809973 0.00339832 0.000224324 0.00662292 0.00662292 2.95739 0 3.57185 0 -2213.34 0.500243 -2213.24 1 -2210.38 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1550 0.997487 0.231841 0.377272 0.469509 0.99882 0.492541 0.448998 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24 +1570 0.99736 0.231816 0.377248 0.469487 0.998693 0.492536 0.448994 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24 +1590 0.994079 0.231185 0.376636 0.468915 0.995416 0.492412 0.448881 1.93121 0 -2213.28 0.499998 -2212.79 1 -2213.24 +1610 0.933531 0.219448 0.365631 0.4586 0.93495 0.490188 0.446871 1.93068 0 -2213.28 0.499962 -2212.79 1 -2213.24 +1630 0.375577 0.0561858 0.287182 0.375577 0.308748 0.474594 0.435012 1.92179 0 -2213.29 0.499365 -2212.81 1 -2213.25 +1650 0.305843 0.0564951 0.146318 0.173362 0.305756 0.502736 0.494561 1.78494 0 -2213.33 0.504227 -2212.82 1 -2213.32 +1670 0.0660515 0.0139069 0.0286019 0.0581794 0.0660189 0.510608 0.509844 1.73932 0 -2213.34 0.503366 -2212.83 1 -2213.34 +1690 0.0938827 0.00850809 0.0658485 0.0871284 0.0939675 0.510236 0.510117 1.7431 0 -2213.34 0.498559 -2212.83 1 -2213.34 +1710 0.015938 0.0015162 0.0106223 0.0153275 0.0159323 0.5101 0.510089 1.74154 0 -2213.34 0.500123 -2212.83 1 -2213.34 +1716 0.00937149 0.00102351 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1716 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 +1717 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 9.66579 5.33469 0.377272 0.420868 10.0934 3.90418 0.943966 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32 +1970 9.66276 5.33259 0.377248 0.420811 10.0906 3.90365 0.943439 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32 +1990 9.58501 5.27857 0.376636 0.419363 10.018 3.89012 0.929915 2.04885 0 -2213.28 0.500002 -2209.39 1 -2210.32 +2010 8.24737 4.3339 0.365508 0.392951 8.78496 3.65982 0.699698 2.0491 0 -2213.28 0.500082 -2209.62 1 -2210.32 +2030 2.90751 1.32314 0.285411 0.255973 0.255973 2.96135 0 2.151 0 -2213.29 0.509189 -2210.93 1 -2210.33 +2050 1.8118 0.323286 0.191894 0.184345 0.184345 2.96791 0 2.47639 0 -2213.32 0.426354 -2212.42 1 -2210.35 +2070 0.91671 0.235455 0.122249 0.130441 0.130441 2.96954 0 2.24338 0 -2213.33 0.419591 -2212.14 1 -2210.36 +2090 0.396851 0.21211 0.0812484 0.0752039 0.0752039 2.97033 0 2.23813 0 -2213.33 0.478539 -2211.6 1 -2210.36 +2110 0.179174 0.0738539 0.0513511 0.0489922 0.0489922 2.97062 0 2.23658 0 -2213.34 0.493184 -2211.44 1 -2210.36 +2130 0.205743 0.112934 0.033966 0.0336078 0.0336078 2.97071 0 2.24428 0 -2213.34 0.497571 -2211.38 1 -2210.37 +2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 +2170 0.127931 0.0713767 0.0163295 0.0176184 0.0176184 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 +2190 0.127142 0.0709262 0.0163276 0.0176159 0.0176159 2.9707 0 2.24796 0 -2213.34 0.498359 -2211.34 1 -2210.37 +2210 0.112633 0.0626266 0.0162914 0.0175702 0.0175702 2.9707 0 2.248 0 -2213.34 0.498367 -2211.34 1 -2210.37 +2230 0.0489489 0.0243788 0.015609 0.0168856 0.0168856 2.97069 0 2.24866 0 -2213.34 0.498505 -2211.34 1 -2210.37 +2250 0.0128754 0.00397215 0.00914949 0.0105864 0.0105864 2.97067 0 2.25308 0 -2213.34 0.49915 -2211.32 1 -2210.37 +2263 0.00946178 0.00261171 0.00794995 0.00939525 0.00939525 2.97066 0 2.25378 0 -2213.34 0.499217 -2211.32 1 -2210.37 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 1.04323 0.23682 0.377272 0.528634 1.04504 0.499935 0.543083 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32 +2370 1.0431 0.236795 0.377248 0.528565 1.0449 0.49993 0.543078 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32 +2390 1.03964 0.236164 0.376636 0.526771 1.04145 0.499792 0.542961 1.80322 0 -2213.28 0.500003 -2212.78 1 -2213.32 +2410 0.975729 0.224408 0.365622 0.493824 0.977684 0.497323 0.54084 1.80267 0 -2213.28 0.500052 -2212.78 1 -2213.32 +2430 0.313898 0.0651164 0.286579 0.21056 0.31975 0.479891 0.523927 1.7941 0 -2213.29 0.500889 -2212.81 1 -2213.33 +2450 0.368714 0.0658954 0.143978 0.147406 0.368889 0.504843 0.515405 1.74252 0 -2213.33 0.49593 -2212.82 1 -2213.34 +2470 0.0774982 0.014764 0.0415413 0.0480403 0.0811687 0.509946 0.510594 1.74615 0 -2213.34 0.492687 -2212.83 1 -2213.34 +2490 0.0296877 0.00551982 0.0272649 0.0138884 0.0320966 0.509846 0.510355 1.74093 0 -2213.34 0.497743 -2212.83 1 -2213.34 +2510 0.0222406 0.00287927 0.0222406 0.00802055 0.0205251 0.509891 0.510271 1.74079 0 -2213.34 0.498679 -2212.83 1 -2213.34 +2527 0.00967124 0.00197849 0.00613089 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2527 0.010164 0.00221896 0.00613089 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +2547 0.0101635 0.00221895 0.00613028 0.00481407 0.0101635 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +2567 0.0101491 0.0022186 0.00611474 0.00480409 0.0101491 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +2584 0.00999439 0.00221473 0.00594805 0.00469678 0.00999439 0.510098 0.510109 1.74091 0 -2213.34 0.500875 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 11.0399 6.46908 0.377272 0.825083 11.3892 4.43199 1.43082 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28 +2820 11.0359 6.46633 0.377248 0.825009 11.3854 4.4313 1.43014 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28 +2840 10.9344 6.39578 0.376636 0.823086 11.2884 4.41366 1.41258 2.15145 0 -2213.28 0.500002 -2208.87 1 -2210.28 +2860 9.20859 5.17667 0.365481 0.787236 9.65277 4.11769 1.11805 2.15179 0 -2213.28 0.500088 -2209.16 1 -2210.28 +2880 3.20288 1.49713 0.285234 0.393643 0.393643 2.98421 0 2.26254 0 -2213.29 0.50896 -2210.65 1 -2210.3 +2900 3.40331 1.53436 0.159731 0.294584 0.294584 2.97084 0 2.56277 0 -2213.32 0.408982 -2212.36 1 -2210.35 +2920 1.19524 0.681719 0.121667 0.117788 0.117788 2.96965 0 2.39729 0 -2213.33 0.400443 -2212.36 1 -2210.36 +2940 0.609388 0.284608 0.0615082 0.0601282 0.0601282 2.97048 0 2.27611 0 -2213.33 0.505136 -2211.21 1 -2210.36 +2960 0.066563 0.0218099 0.0492357 0.0480547 0.0480547 2.97057 0 2.27859 0 -2213.34 0.50329 -2211.25 1 -2210.36 +2980 0.0458954 0.0127066 0.0441669 0.0427633 0.0427633 2.9706 0 2.27959 0 -2213.34 0.502755 -2211.26 1 -2210.37 +3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +3020 0.0851005 0.042605 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +3040 0.0845841 0.0422986 0.0128524 0.0135723 0.0135723 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +3060 0.0751118 0.0366524 0.0128306 0.0135485 0.0135485 2.97065 0 2.26719 0 -2213.34 0.498188 -2211.3 1 -2210.37 +3080 0.0377055 0.022783 0.0123463 0.0130421 0.0130421 2.97065 0 2.26701 0 -2213.34 0.49843 -2211.3 1 -2210.37 +3100 0.0333719 0.0194216 0.0069713 0.00762863 0.00762863 2.97064 0 2.26555 0 -2213.34 0.500451 -2211.28 1 -2210.37 +3105 0.00924307 0.00347619 0.00683845 0.00748907 0.00748907 2.97064 0 2.26545 0 -2213.34 0.50042 -2211.28 1 -2210.37 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1650 1.04323 0.254204 0.469509 0.437271 1.04342 0.490208 0.543327 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29 +1670 1.04311 0.254178 0.469487 0.437252 1.04329 0.490203 0.543322 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29 +1690 1.03988 0.253523 0.468915 0.436762 1.04007 0.490077 0.543191 1.79102 0 -2213.24 0.499996 -2212.75 1 -2213.29 +1710 0.980544 0.241339 0.458605 0.427805 0.980738 0.487814 0.54085 1.79071 0 -2213.24 0.499931 -2212.75 1 -2213.29 +1730 0.392925 0.070632 0.375934 0.32886 0.393102 0.471903 0.523603 1.78673 0 -2213.25 0.498691 -2212.77 1 -2213.3 +1750 0.315643 0.0548588 0.173453 0.139362 0.316436 0.502085 0.514484 1.75517 0 -2213.32 0.491871 -2212.82 1 -2213.33 +1770 0.0836219 0.0149353 0.0611587 0.0714119 0.0842677 0.510189 0.509993 1.7481 0 -2213.34 0.499239 -2212.83 1 -2213.34 +1790 0.0820862 0.0110115 0.0345932 0.0354318 0.0821162 0.510122 0.510179 1.74275 0 -2213.34 0.499823 -2212.83 1 -2213.34 +1810 0.0132645 0.00114201 0.0132645 0.0102348 0.0128348 0.510035 0.510101 1.74254 0 -2213.34 0.499933 -2212.83 1 -2213.34 +1824 0.00661539 0.000714038 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1824 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 +1825 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 1.04284 0.261627 0.469509 0.485909 1.04532 0.49243 0.559283 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3 +1770 1.04272 0.261601 0.469487 0.485854 1.04519 0.492425 0.559278 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3 +1790 1.03942 0.260948 0.468915 0.484436 1.0419 0.492299 0.559155 1.73643 0 -2213.24 0.500001 -2212.74 1 -2213.3 +1810 0.978646 0.248805 0.458598 0.458528 0.981277 0.49004 0.556922 1.73655 0 -2213.24 0.500025 -2212.75 1 -2213.3 +1830 0.382002 0.0766396 0.375475 0.249481 0.387441 0.474704 0.538515 1.74043 0 -2213.25 0.500349 -2212.77 1 -2213.31 +1850 0.332152 0.0602748 0.173138 0.113594 0.333604 0.502554 0.517733 1.74541 0 -2213.32 0.49102 -2212.81 1 -2213.33 +1870 0.0883173 0.0154087 0.0634502 0.0603986 0.0909643 0.510136 0.510641 1.74059 0 -2213.34 0.493269 -2212.83 1 -2213.34 +1890 0.0854635 0.00968635 0.0418161 0.0645812 0.0853611 0.510085 0.510227 1.74431 0 -2213.34 0.502231 -2212.83 1 -2213.34 +1910 0.0158716 0.00165467 0.0158716 0.0113115 0.0156279 0.510017 0.510146 1.74172 0 -2213.34 0.500515 -2212.83 1 -2213.34 +1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 +1930 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 1.03888 0.258546 0.469509 0.34231 1.03913 0.495895 0.551699 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29 +1870 1.03876 0.25852 0.469487 0.342283 1.039 0.49589 0.551694 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29 +1890 1.03554 0.25786 0.468915 0.341573 1.03578 0.495765 0.551554 1.77756 0 -2213.24 0.499996 -2212.74 1 -2213.29 +1910 0.976161 0.245586 0.458601 0.328746 0.976408 0.493526 0.549031 1.77731 0 -2213.24 0.499932 -2212.74 1 -2213.29 +1930 0.388696 0.0721148 0.375688 0.23815 0.388876 0.477929 0.528255 1.77449 0 -2213.25 0.498708 -2212.77 1 -2213.3 +1950 0.322139 0.0547331 0.17394 0.122024 0.323173 0.503617 0.513746 1.75128 0 -2213.32 0.492611 -2212.81 1 -2213.33 +1970 0.0792069 0.0148936 0.0609789 0.0296465 0.0799153 0.510045 0.510968 1.74857 0 -2213.34 0.498945 -2212.83 1 -2213.34 +1990 0.0717325 0.00922189 0.0353019 0.0333551 0.0717505 0.510086 0.510214 1.74291 0 -2213.34 0.499919 -2212.83 1 -2213.34 +2010 0.0146049 0.00128062 0.0146049 0.0109095 0.0138486 0.510037 0.51011 1.74269 0 -2213.34 0.499985 -2212.83 1 -2213.34 +2024 0.00730227 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2024 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 +2025 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 1.04658 0.272824 0.469509 0.501521 1.04685 0.535735 0.52145 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22 +1970 1.04646 0.272798 0.469487 0.501492 1.04673 0.53573 0.521445 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22 +1990 1.04341 0.272125 0.468915 0.500734 1.04368 0.535603 0.521323 1.72855 0 -2213.24 0.500005 -2212.7 1 -2213.22 +2010 0.98738 0.25963 0.458607 0.487117 0.987669 0.533314 0.519115 1.72872 0 -2213.24 0.5001 -2212.7 1 -2213.22 +2030 0.453268 0.0837992 0.376219 0.392432 0.453877 0.515452 0.502012 1.73336 0 -2213.25 0.501724 -2212.73 1 -2213.23 +2050 0.317313 0.0492381 0.174992 0.194783 0.317325 0.511265 0.50793 1.74612 0 -2213.32 0.501603 -2212.81 1 -2213.31 +2070 0.0794155 0.0136423 0.0560461 0.0372835 0.0792902 0.510298 0.510738 1.74044 0 -2213.34 0.498539 -2212.83 1 -2213.34 +2090 0.0603955 0.00875978 0.0307324 0.0251612 0.0604301 0.510148 0.510161 1.74443 0 -2213.34 0.501497 -2212.83 1 -2213.34 +2110 0.0134192 0.00108978 0.0134192 0.0121379 0.0134935 0.510092 0.510091 1.74198 0 -2213.34 0.500189 -2212.83 1 -2213.34 +2124 0.00710228 0.000711432 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2124 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 +2125 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.0445 0.255151 0.469509 0.444117 1.04494 0.489093 0.557769 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31 +2070 1.04437 0.255126 0.469487 0.44406 1.04481 0.489088 0.557764 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31 +2090 1.04107 0.254481 0.468915 0.442589 1.04151 0.488962 0.557634 1.78015 0 -2213.24 0.499996 -2212.75 1 -2213.31 +2110 0.980321 0.242484 0.458597 0.415672 0.980779 0.486693 0.555286 1.7799 0 -2213.24 0.499922 -2212.75 1 -2213.31 +2130 0.378293 0.0712051 0.375376 0.202584 0.378788 0.471274 0.535141 1.77699 0 -2213.25 0.498483 -2212.78 1 -2213.31 +2150 0.331507 0.0578658 0.173556 0.13232 0.3327 0.501863 0.515313 1.75216 0 -2213.32 0.491098 -2212.82 1 -2213.33 +2170 0.0730576 0.0143627 0.0586407 0.0185188 0.0739207 0.510181 0.511099 1.74861 0 -2213.34 0.49933 -2212.83 1 -2213.34 +2190 0.0964105 0.00852228 0.0701175 0.0639029 0.096417 0.510194 0.510292 1.74188 0 -2213.34 0.500303 -2212.83 1 -2213.34 +2210 0.0156796 0.00150999 0.0117599 0.00904825 0.0156844 0.510093 0.510107 1.74203 0 -2213.34 0.500045 -2212.83 1 -2213.34 +2216 0.00980696 0.000921796 0.00731057 0.00596569 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2216 0.00984731 0.000927892 0.00731057 0.00596569 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 +2217 0.00984731 0.000927892 0.00731057 0.00596569 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 0.981907 0.210156 0.437271 0.33614 0.981976 0.505479 0.501303 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29 +1870 0.981783 0.210134 0.437252 0.336119 0.981852 0.505475 0.501298 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29 +1890 0.978592 0.209555 0.436762 0.335588 0.978662 0.505362 0.501174 1.81299 0 -2213.29 0.499999 -2212.78 1 -2213.29 +1910 0.919738 0.198795 0.427801 0.325992 0.919813 0.503353 0.498951 1.81277 0 -2213.29 0.499978 -2212.79 1 -2213.29 +1930 0.327953 0.0558812 0.327953 0.257002 0.317156 0.490415 0.482494 1.81009 0 -2213.3 0.499645 -2212.81 1 -2213.29 +1950 0.310691 0.0542981 0.141794 0.119776 0.310763 0.507763 0.504145 1.76178 0 -2213.33 0.5029 -2212.82 1 -2213.33 +1970 0.0777893 0.0109954 0.0705257 0.0406362 0.0776658 0.509714 0.510614 1.74409 0 -2213.34 0.501699 -2212.83 1 -2213.34 +1990 0.0369547 0.00452618 0.0297545 0.018503 0.0371449 0.509965 0.510031 1.74403 0 -2213.34 0.498928 -2212.83 1 -2213.34 +2010 0.0305468 0.0028626 0.0172222 0.0129669 0.0306436 0.51004 0.510035 1.7419 0 -2213.34 0.499733 -2212.83 1 -2213.34 +2020 0.00857419 0.000717184 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2020 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 +2021 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.06816 0.23287 0.437271 0.689328 1.06817 0.533582 0.525644 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28 +2070 1.06803 0.232844 0.437252 0.68926 1.06803 0.533576 0.525641 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28 +2090 1.06462 0.232184 0.436762 0.687498 1.06463 0.533438 0.525544 1.74355 0 -2213.29 0.500001 -2212.76 1 -2213.28 +2110 1.00183 0.219926 0.4278 0.654882 1.00184 0.530962 0.523809 1.74341 0 -2213.29 0.500027 -2212.76 1 -2213.28 +2130 0.364028 0.0569251 0.327436 0.276671 0.364071 0.513543 0.510944 1.74296 0 -2213.3 0.500439 -2212.78 1 -2213.3 +2150 0.336522 0.0521192 0.142419 0.243493 0.336573 0.513489 0.509791 1.7464 0 -2213.33 0.502275 -2212.82 1 -2213.33 +2170 0.127261 0.0172089 0.0747287 0.0442807 0.127263 0.50992 0.511029 1.74436 0 -2213.34 0.499921 -2212.83 1 -2213.34 +2190 0.073988 0.0103244 0.0524331 0.0255024 0.0739926 0.509878 0.510557 1.7438 0 -2213.34 0.499902 -2212.83 1 -2213.34 +2210 0.0288354 0.00375284 0.0176777 0.00979293 0.0288466 0.510089 0.510124 1.74219 0 -2213.34 0.500035 -2212.83 1 -2213.34 +2227 0.00937128 0.00083182 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2227 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 +2228 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 1.04287 0.218919 0.437271 0.748959 1.04307 0.511728 0.479017 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26 +2270 1.04275 0.218896 0.437252 0.748922 1.04294 0.511723 0.479014 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26 +2290 1.03955 0.218315 0.436762 0.747948 1.03974 0.511592 0.478938 1.81622 0 -2213.29 0.500001 -2212.78 1 -2213.26 +2310 0.980544 0.207525 0.427809 0.729822 0.98074 0.509254 0.477596 1.81586 0 -2213.29 0.50002 -2212.78 1 -2213.26 +2330 0.461735 0.0615012 0.329122 0.461735 0.364978 0.492267 0.473499 1.81118 0 -2213.3 0.500313 -2212.81 1 -2213.28 +2350 0.310395 0.0502434 0.147267 0.178366 0.31044 0.50813 0.503663 1.76363 0 -2213.33 0.50231 -2212.82 1 -2213.33 +2370 0.0813051 0.0101348 0.0740651 0.0629995 0.0814367 0.509633 0.510567 1.74704 0 -2213.34 0.501225 -2212.83 1 -2213.34 +2390 0.0410537 0.00446406 0.0321619 0.031961 0.0411064 0.509984 0.51002 1.74297 0 -2213.34 0.499673 -2212.83 1 -2213.34 +2410 0.0350811 0.00326861 0.0184579 0.0169826 0.0351173 0.510052 0.510044 1.74189 0 -2213.34 0.499805 -2212.83 1 -2213.34 +2420 0.00987455 0.00111504 0.00827041 0.00987455 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2420 0.00987455 0.00111504 0.00827041 0.00987455 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 +2421 0.00987455 0.00111504 0.00827041 0.00987455 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.994296 0.202592 0.437271 0.222772 0.994737 0.512259 0.5502 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33 +2470 0.994171 0.20257 0.437252 0.222759 0.994613 0.512254 0.550195 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33 +2490 0.990966 0.202006 0.436762 0.222431 0.991408 0.512138 0.550058 1.73927 0 -2213.29 0.499999 -2212.78 1 -2213.33 +2510 0.931835 0.191528 0.4278 0.216371 0.932296 0.510064 0.547599 1.73916 0 -2213.29 0.499984 -2212.78 1 -2213.33 +2530 0.327583 0.0522569 0.327583 0.141092 0.326228 0.496393 0.527785 1.7389 0 -2213.3 0.499684 -2212.8 1 -2213.33 +2550 0.328018 0.055305 0.144909 0.0744174 0.328349 0.509583 0.514932 1.7459 0 -2213.33 0.496259 -2212.82 1 -2213.34 +2570 0.11779 0.0151659 0.0758845 0.0313355 0.11805 0.509664 0.51102 1.74654 0 -2213.34 0.497947 -2212.83 1 -2213.34 +2590 0.0712323 0.00962094 0.0540428 0.0194492 0.0714806 0.509719 0.510585 1.74487 0 -2213.34 0.498723 -2212.83 1 -2213.34 +2610 0.0300608 0.0037913 0.0182772 0.00569048 0.0300424 0.510067 0.51015 1.74157 0 -2213.34 0.500369 -2212.83 1 -2213.34 +2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 +2628 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 0.997919 0.221204 0.33614 0.333398 0.998738 0.518465 0.540505 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31 +1970 0.997795 0.221181 0.336119 0.333377 0.998615 0.51846 0.5405 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31 +1990 0.994607 0.220571 0.335588 0.332855 0.995429 0.518332 0.540371 1.75275 0 -2213.29 0.500003 -2212.77 1 -2213.31 +2010 0.935821 0.209238 0.325989 0.323372 0.936703 0.516022 0.538057 1.75269 0 -2213.29 0.500051 -2212.77 1 -2213.31 +2030 0.348349 0.0576607 0.256932 0.240451 0.350795 0.498254 0.52012 1.75327 0 -2213.29 0.500922 -2212.79 1 -2213.31 +2050 0.325858 0.0594427 0.121566 0.121106 0.325857 0.507736 0.51271 1.74437 0 -2213.33 0.49933 -2212.82 1 -2213.33 +2070 0.0822712 0.0152207 0.0322371 0.0377335 0.0840189 0.511317 0.511303 1.74544 0 -2213.34 0.495622 -2212.83 1 -2213.34 +2090 0.0267698 0.00373441 0.0125378 0.00975335 0.0268072 0.510208 0.510239 1.74664 0 -2213.34 0.500198 -2212.83 1 -2213.34 +2110 0.0259636 0.00277018 0.0120379 0.0124437 0.0259851 0.510138 0.510155 1.74375 0 -2213.34 0.499888 -2212.83 1 -2213.34 +2125 0.00966941 0.000778797 0.00454033 0.00513243 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2125 0.00966719 0.000852178 0.00454033 0.00513243 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 +2126 0.00966719 0.000852178 0.00454033 0.00513243 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.0029 0.226947 0.33614 0.56781 1.00299 0.529868 0.523141 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28 +2070 1.00278 0.226924 0.336119 0.567736 1.00287 0.529863 0.523137 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28 +2090 0.99956 0.22634 0.335588 0.565841 0.999654 0.529733 0.523038 1.68204 0 -2213.29 0.499999 -2212.76 1 -2213.28 +2110 0.940239 0.215468 0.325985 0.531251 0.94034 0.527397 0.521242 1.68236 0 -2213.29 0.499977 -2212.76 1 -2213.28 +2130 0.352214 0.0621839 0.256843 0.290692 0.35263 0.509426 0.506624 1.69058 0 -2213.29 0.499469 -2212.78 1 -2213.29 +2150 0.346483 0.0677538 0.126792 0.172126 0.347213 0.511196 0.511793 1.75095 0 -2213.33 0.493454 -2212.81 1 -2213.33 +2170 0.0806858 0.0141501 0.0417583 0.0573244 0.0820847 0.511042 0.510767 1.75282 0 -2213.34 0.501133 -2212.83 1 -2213.34 +2190 0.0780329 0.00817447 0.030645 0.0767454 0.0784496 0.510285 0.510238 1.74497 0 -2213.34 0.502213 -2212.83 1 -2213.34 +2210 0.0188017 0.00191346 0.0131587 0.0186311 0.0193436 0.510164 0.510183 1.7432 0 -2213.34 0.500727 -2212.83 1 -2213.34 +2230 0.0250467 0.00196804 0.00823152 0.0250467 0.01857 0.510126 0.510129 1.74291 0 -2213.34 0.500079 -2212.83 1 -2213.34 +2236 0.00951366 0.000827148 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2236 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 +2237 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 1.06394 0.242878 0.33614 0.745371 1.06394 0.532151 0.507541 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26 +2170 1.0638 0.242852 0.336119 0.745266 1.0638 0.532146 0.507537 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26 +2190 1.06023 0.242168 0.335588 0.742552 1.06023 0.531997 0.507453 1.73685 0 -2213.29 0.500003 -2212.75 1 -2213.26 +2210 0.994362 0.229462 0.32598 0.692805 0.994362 0.529336 0.505937 1.73688 0 -2213.29 0.500053 -2212.76 1 -2213.26 +2230 0.364883 0.0566757 0.256713 0.320454 0.36492 0.509481 0.493441 1.73939 0 -2213.29 0.500921 -2212.78 1 -2213.27 +2250 0.373483 0.071274 0.132675 0.216457 0.37358 0.511027 0.506977 1.75424 0 -2213.33 0.499109 -2212.81 1 -2213.32 +2270 0.0825645 0.0162987 0.0351032 0.0518506 0.0824026 0.511489 0.510813 1.75518 0 -2213.34 0.49849 -2212.83 1 -2213.34 +2290 0.0489606 0.0065091 0.020071 0.0416946 0.0491796 0.510276 0.510172 1.74714 0 -2213.34 0.501942 -2212.83 1 -2213.34 +2310 0.0266206 0.0031489 0.0108576 0.0256646 0.0267344 0.510184 0.51013 1.74459 0 -2213.34 0.500376 -2212.83 1 -2213.34 +2330 0.0124618 0.00154357 0.00672691 0.0106036 0.0124415 0.510139 0.510119 1.74358 0 -2213.34 0.499793 -2212.83 1 -2213.34 +2333 0.00990034 0.00107295 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2333 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 +2334 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.996415 0.226541 0.33614 0.294714 0.998142 0.507062 0.541521 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32 +2270 0.996288 0.226516 0.336119 0.294693 0.998015 0.507057 0.541516 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32 +2290 0.993027 0.225873 0.335588 0.294143 0.99476 0.506929 0.541384 1.75559 0 -2213.29 0.500004 -2212.78 1 -2213.32 +2310 0.932829 0.213927 0.325987 0.28412 0.934675 0.50463 0.539014 1.7554 0 -2213.29 0.500067 -2212.78 1 -2213.32 +2330 0.317772 0.0558429 0.256826 0.194665 0.322529 0.487675 0.520672 1.75348 0 -2213.29 0.501174 -2212.8 1 -2213.32 +2350 0.336471 0.058994 0.125201 0.0813742 0.337252 0.505663 0.5149 1.74235 0 -2213.33 0.494492 -2212.82 1 -2213.34 +2370 0.0805508 0.0152189 0.0341883 0.0511 0.0823245 0.510855 0.510463 1.75083 0 -2213.34 0.492865 -2212.83 1 -2213.34 +2390 0.0429446 0.00673354 0.0202532 0.0185028 0.0428344 0.510144 0.510179 1.74345 0 -2213.34 0.502622 -2212.83 1 -2213.34 +2410 0.0184443 0.00219776 0.0101706 0.00892223 0.0184911 0.5101 0.510129 1.74292 0 -2213.34 0.500302 -2212.83 1 -2213.34 +2421 0.00886008 0.00121877 0.00586663 0.00452903 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2421 0.00878744 0.00121877 0.00586663 0.00452903 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 +2422 0.00878744 0.00121877 0.00586663 0.00452903 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 1.04273 0.240655 0.33614 0.50825 1.04401 0.527557 0.526184 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28 +2370 1.0426 0.240629 0.336119 0.508207 1.04388 0.527551 0.526179 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28 +2390 1.03932 0.239956 0.335588 0.507101 1.0406 0.52741 0.526059 1.76273 0 -2213.29 0.500007 -2212.76 1 -2213.28 +2410 0.978793 0.227464 0.32599 0.486861 0.980188 0.524858 0.523892 1.76246 0 -2213.29 0.50013 -2212.76 1 -2213.29 +2430 0.371763 0.0583308 0.256947 0.300972 0.37612 0.504695 0.507551 1.75915 0 -2213.29 0.502365 -2212.79 1 -2213.29 +2450 0.338848 0.0691689 0.122243 0.180359 0.338853 0.5096 0.51009 1.74028 0 -2213.33 0.501023 -2212.82 1 -2213.33 +2470 0.092183 0.0202091 0.0318257 0.0591619 0.0945665 0.511374 0.510966 1.75436 0 -2213.34 0.491425 -2212.83 1 -2213.34 +2490 0.0963363 0.0144314 0.0440435 0.0324312 0.0971622 0.510364 0.510383 1.74148 0 -2213.34 0.503903 -2212.83 1 -2213.34 +2510 0.0405848 0.0036363 0.0186432 0.0156764 0.0407552 0.510144 0.510144 1.74223 0 -2213.34 0.500904 -2212.83 1 -2213.34 +2526 0.00967745 0.00195758 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2526 0.0101524 0.00221708 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +2546 0.0101522 0.00221703 0.0038585 0.00407655 0.0101522 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +2566 0.0101476 0.00221581 0.00385645 0.00407535 0.0101476 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +2586 0.010062 0.002193 0.00381945 0.0040536 0.010062 0.510119 0.510117 1.74224 0 -2213.34 0.500743 -2212.83 1 -2213.34 +2590 0.00999691 0.00217513 0.00379201 0.00403716 0.00999691 0.510119 0.510117 1.74225 0 -2213.34 0.500738 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 10.2118 6.13448 0.333398 0.691047 10.5287 4.03029 1.49548 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77 +2120 10.2084 6.13211 0.333377 0.690971 10.5254 4.0297 1.4949 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77 +2140 10.1208 6.07103 0.332855 0.689008 10.4416 4.0146 1.47985 1.96601 0 -2213.31 0.499998 -2209.29 1 -2210.77 +2160 8.62177 5.00813 0.323257 0.652413 9.01598 3.75933 1.22555 1.96694 0 -2213.31 0.500016 -2209.55 1 -2210.77 +2180 2.95223 1.29528 0.236832 0.265951 0.265951 2.52594 0 2.08787 0 -2213.31 0.507924 -2210.88 1 -2210.79 +2200 0.960646 0.349523 0.173565 0.203147 0.203147 2.52524 0 2.24095 0 -2213.32 0.505671 -2211.35 1 -2210.79 +2220 0.405569 0.059463 0.103759 0.131658 0.131658 2.52247 0 2.23822 0 -2213.33 0.490478 -2211.49 1 -2210.81 +2240 0.358252 0.105699 0.0522881 0.0680958 0.0680958 2.51896 0 2.23869 0 -2213.34 0.4963 -2211.42 1 -2210.82 +2260 0.135058 0.0667444 0.0406034 0.0494972 0.0494972 2.51864 0 2.25231 0 -2213.34 0.499907 -2211.41 1 -2210.82 +2280 0.119565 0.0661889 0.0256169 0.0313619 0.0313619 2.51823 0 2.25889 0 -2213.34 0.500182 -2211.41 1 -2210.82 +2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +2320 0.0842666 0.0464656 0.0212473 0.0260477 0.0260477 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +2340 0.0837842 0.04617 0.0212455 0.0260455 0.0260455 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +2360 0.074964 0.0407291 0.0212113 0.026004 0.026004 2.51814 0 2.26102 0 -2213.34 0.500131 -2211.41 1 -2210.82 +2380 0.0367864 0.0172307 0.0205054 0.025147 0.025147 2.51813 0 2.26154 0 -2213.34 0.500166 -2211.41 1 -2210.82 +2400 0.0514076 0.0285844 0.0112449 0.013903 0.013903 2.518 0 2.26706 0 -2213.34 0.500245 -2211.41 1 -2210.82 +2415 0.00956962 0.0017633 0.00710127 0.00887173 0.00887173 2.51796 0 2.26996 0 -2213.34 0.500288 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 1.02668 0.231587 0.333398 0.402399 1.02688 0.535566 0.523543 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3 +2270 1.02655 0.231563 0.333377 0.402367 1.02675 0.53556 0.523538 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3 +2290 1.02324 0.230939 0.332855 0.401554 1.02344 0.535423 0.523408 1.74201 0 -2213.31 0.499999 -2212.77 1 -2213.3 +2310 0.962197 0.219348 0.323371 0.386758 0.962414 0.532957 0.521076 1.74185 0 -2213.31 0.499974 -2212.78 1 -2213.3 +2330 0.347275 0.0608878 0.240338 0.268402 0.347942 0.514008 0.503436 1.74059 0 -2213.31 0.49951 -2212.8 1 -2213.3 +2350 0.343751 0.0639803 0.121885 0.113218 0.344074 0.510887 0.511593 1.74046 0 -2213.33 0.496403 -2212.82 1 -2213.33 +2370 0.0799157 0.0136883 0.0704584 0.0605622 0.0798817 0.510054 0.510156 1.74531 0 -2213.34 0.49861 -2212.83 1 -2213.34 +2390 0.0325862 0.00467598 0.0301488 0.0250515 0.0325966 0.510002 0.510065 1.74339 0 -2213.34 0.501291 -2212.83 1 -2213.34 +2410 0.0277898 0.00427192 0.0193737 0.0205939 0.0278062 0.510058 0.510069 1.74283 0 -2213.34 0.49996 -2212.83 1 -2213.34 +2430 0.0115472 0.00143779 0.00458108 0.00554618 0.0115587 0.510099 0.510098 1.74269 0 -2213.34 0.499944 -2212.83 1 -2213.34 +2431 0.00579851 0.000650075 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2431 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 +2432 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 10.2235 6.14088 0.333398 0.56094 10.5304 4.06096 1.54124 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79 +2420 10.2201 6.1385 0.333377 0.560886 10.5271 4.06037 1.54065 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79 +2440 10.1323 6.07713 0.332855 0.559496 10.4429 4.04524 1.52554 1.96552 0 -2213.31 0.5 -2209.26 1 -2210.79 +2460 8.62948 5.00926 0.323257 0.533608 9.01248 3.78943 1.27028 1.96637 0 -2213.31 0.500041 -2209.52 1 -2210.79 +2480 2.97111 1.29084 0.236868 0.275829 0.275829 2.51426 0 2.08784 0 -2213.31 0.507861 -2210.86 1 -2210.8 +2500 0.959443 0.351175 0.173619 0.172681 0.172681 2.51292 0 2.24331 0 -2213.32 0.50556 -2211.33 1 -2210.81 +2520 0.38588 0.0603714 0.103802 0.0912192 0.0912192 2.51462 0 2.24375 0 -2213.33 0.491583 -2211.47 1 -2210.81 +2540 0.288587 0.0726165 0.0538558 0.0609574 0.0609574 2.51719 0 2.24671 0 -2213.34 0.497432 -2211.41 1 -2210.82 +2560 0.202676 0.106656 0.0382176 0.0309593 0.0309593 2.51749 0 2.26086 0 -2213.34 0.500857 -2211.41 1 -2210.82 +2580 0.0429794 0.0221957 0.0299599 0.0238534 0.0238534 2.51766 0 2.26336 0 -2213.34 0.500746 -2211.41 1 -2210.82 +2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 +2620 0.0322623 0.0175093 0.0158229 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 +2640 0.0320965 0.0174025 0.0158215 0.0127778 0.0127778 2.51787 0 2.26631 0 -2213.34 0.499902 -2211.42 1 -2210.82 +2660 0.0290885 0.0154397 0.0157959 0.0127563 0.0127563 2.51787 0 2.26634 0 -2213.34 0.499906 -2211.42 1 -2210.82 +2680 0.0155258 0.00477329 0.0153023 0.0123506 0.0123506 2.51787 0 2.26679 0 -2213.34 0.499984 -2211.42 1 -2210.82 +2700 0.0211868 0.0104682 0.00817366 0.00669815 0.00669815 2.51792 0 2.27114 0 -2213.34 0.500275 -2211.42 1 -2210.82 +2705 0.00670979 0.00350172 0.00300281 0.00258959 0.00258959 2.51794 0 2.2734 0 -2213.34 0.500053 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 1.07249 0.264594 0.333398 0.740445 1.07301 0.55072 0.49949 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26 +2570 1.07236 0.264567 0.333377 0.740341 1.07287 0.550714 0.499486 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26 +2590 1.06883 0.263852 0.332855 0.737674 1.06935 0.550563 0.499399 1.74626 0 -2213.31 0.500002 -2212.76 1 -2213.26 +2610 1.00377 0.250543 0.323364 0.688819 1.00431 0.547846 0.497813 1.74601 0 -2213.31 0.500031 -2212.76 1 -2213.26 +2630 0.364976 0.0625081 0.239814 0.325576 0.366173 0.527038 0.484594 1.74336 0 -2213.31 0.500503 -2212.79 1 -2213.27 +2650 0.382696 0.0730307 0.125706 0.244586 0.382887 0.515802 0.504716 1.74258 0 -2213.33 0.499732 -2212.82 1 -2213.32 +2670 0.104285 0.0162542 0.0376625 0.0582349 0.106022 0.511355 0.510917 1.75709 0 -2213.34 0.50184 -2212.83 1 -2213.34 +2690 0.0616293 0.00845784 0.0222288 0.0530301 0.0634796 0.510718 0.510407 1.75285 0 -2213.34 0.502132 -2212.83 1 -2213.34 +2710 0.0256004 0.00437569 0.00763475 0.0256004 0.0219846 0.510215 0.510159 1.74627 0 -2213.34 0.501154 -2212.83 1 -2213.34 +2730 0.00960281 0.00140235 0.00304618 0.00745891 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2730 0.00973351 0.0016775 0.00304618 0.00745891 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 +2731 0.00973351 0.0016775 0.00304618 0.00745891 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 10.4043 6.30602 0.333398 0.712523 10.6906 4.14369 1.62341 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79 +2720 10.4008 6.30356 0.333377 0.712453 10.6872 4.14308 1.6228 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79 +2740 10.3102 6.24014 0.332855 0.710664 10.6 4.1274 1.60719 2.00091 0 -2213.31 0.500002 -2209.18 1 -2210.79 +2760 8.76124 5.13831 0.323254 0.677236 9.11961 3.8629 1.34375 2.00163 0 -2213.31 0.500076 -2209.45 1 -2210.79 +2780 3.03032 1.32078 0.236853 0.270629 0.270629 2.50926 0 2.12106 0 -2213.31 0.508274 -2210.81 1 -2210.8 +2800 0.959411 0.341284 0.173572 0.157402 0.157402 2.51044 0 2.2733 0 -2213.32 0.507033 -2211.3 1 -2210.81 +2820 0.383219 0.0557002 0.103892 0.0832242 0.0832242 2.51371 0 2.26292 0 -2213.33 0.49384 -2211.46 1 -2210.81 +2840 0.298419 0.0764882 0.0533911 0.0445197 0.0445197 2.51688 0 2.25172 0 -2213.34 0.497224 -2211.42 1 -2210.82 +2860 0.102174 0.0499693 0.0410915 0.028773 0.028773 2.5172 0 2.26291 0 -2213.34 0.500215 -2211.41 1 -2210.82 +2880 0.088089 0.0494011 0.0259378 0.0180907 0.0180907 2.51764 0 2.26622 0 -2213.34 0.500173 -2211.41 1 -2210.82 +2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +2920 0.024413 0.00815732 0.024413 0.0170137 0.0170137 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +2940 0.0244109 0.00811882 0.0244109 0.0170123 0.0170123 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +2960 0.024372 0.00741607 0.024372 0.0169854 0.0169854 2.51768 0 2.26656 0 -2213.34 0.500153 -2211.41 1 -2210.82 +2980 0.0236779 0.00193974 0.0236779 0.0165065 0.0165065 2.51769 0 2.26673 0 -2213.34 0.500151 -2211.41 1 -2210.82 +3000 0.0125045 0.00465071 0.0125045 0.00879737 0.00879737 2.51787 0 2.27026 0 -2213.34 0.500225 -2211.42 1 -2210.82 +3003 0.00734388 0.00280677 0.00696948 0.00497533 0.00497533 2.51792 0 2.27235 0 -2213.34 0.500255 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 1.02576 0.227789 0.333398 0.520132 1.02731 0.547543 0.502429 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26 +2870 1.02564 0.227765 0.333377 0.5201 1.02719 0.547538 0.502424 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26 +2890 1.02243 0.227154 0.332855 0.519286 1.02399 0.547401 0.502311 1.72979 0 -2213.31 0.499998 -2212.76 1 -2213.26 +2910 0.963356 0.215807 0.323376 0.504337 0.964997 0.544937 0.500275 1.72976 0 -2213.31 0.499959 -2212.76 1 -2213.26 +2930 0.36698 0.0621231 0.240717 0.339068 0.370777 0.525273 0.486264 1.73106 0 -2213.31 0.499259 -2212.79 1 -2213.27 +2950 0.325242 0.0658099 0.120377 0.174695 0.325454 0.514627 0.506087 1.74593 0 -2213.33 0.498612 -2212.82 1 -2213.32 +2970 0.0833702 0.0131246 0.0364962 0.0514897 0.0875782 0.511304 0.510779 1.75544 0 -2213.34 0.504295 -2212.83 1 -2213.34 +2990 0.0672459 0.0101732 0.0292887 0.0479851 0.0672612 0.510291 0.51028 1.74401 0 -2213.34 0.499509 -2212.83 1 -2213.34 +3010 0.0280737 0.00215786 0.0131924 0.0280737 0.0239316 0.510147 0.510129 1.74333 0 -2213.34 0.499514 -2212.83 1 -2213.34 +3018 0.00859213 0.000860339 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3018 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 +3019 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 9.69974 5.72119 0.333398 1.03445 10.0369 3.86161 1.31734 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76 +3020 9.69666 5.71904 0.333377 1.0343 10.034 3.86108 1.31682 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76 +3040 9.61772 5.66395 0.332855 1.03046 9.95898 3.84745 1.30333 1.9417 0 -2213.31 0.5 -2209.46 1 -2210.76 +3060 8.2604 4.70104 0.323267 0.958844 8.67957 3.61585 1.07424 1.94241 0 -2213.31 0.500054 -2209.69 1 -2210.77 +3080 2.82078 1.21278 0.237028 0.30613 0.30613 2.5258 0 2.0574 0 -2213.31 0.508181 -2210.96 1 -2210.79 +3100 0.948828 0.346323 0.173671 0.193772 0.193772 2.52607 0 2.21131 0 -2213.32 0.505566 -2211.41 1 -2210.79 +3120 0.407957 0.0602332 0.103631 0.140457 0.140457 2.52346 0 2.2191 0 -2213.33 0.488574 -2211.55 1 -2210.8 +3140 0.364612 0.102646 0.0523422 0.108106 0.108106 2.51928 0 2.23191 0 -2213.34 0.494133 -2211.44 1 -2210.82 +3160 0.137524 0.0697319 0.0405944 0.0516647 0.0516647 2.51879 0 2.2475 0 -2213.34 0.49884 -2211.42 1 -2210.82 +3180 0.121252 0.0666785 0.0256245 0.0323847 0.0323847 2.51829 0 2.25652 0 -2213.34 0.499961 -2211.42 1 -2210.82 +3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +3220 0.0858151 0.0472524 0.0212533 0.0268824 0.0268824 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +3240 0.085325 0.0469521 0.0212515 0.0268802 0.0268802 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +3260 0.0763647 0.0414249 0.0212174 0.0268374 0.0268374 2.51818 0 2.25909 0 -2213.34 0.499928 -2211.42 1 -2210.82 +3280 0.0373586 0.0171503 0.0205115 0.0259547 0.0259547 2.51817 0 2.25968 0 -2213.34 0.499969 -2211.42 1 -2210.82 +3300 0.0525021 0.0291791 0.0112418 0.0143847 0.0143847 2.51801 0 2.26611 0 -2213.34 0.500148 -2211.42 1 -2210.82 +3315 0.00985993 0.00176473 0.00709388 0.00921546 0.00921546 2.51797 0 2.2694 0 -2213.34 0.500243 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.993099 0.219189 0.402399 0.299713 0.993099 0.511368 0.52034 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3 +2470 0.992973 0.219166 0.402367 0.299694 0.992974 0.511363 0.520335 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3 +2490 0.989734 0.218563 0.401554 0.299222 0.989735 0.511243 0.520205 1.77347 0 -2213.3 0.499999 -2212.78 1 -2213.3 +2510 0.929951 0.207363 0.386757 0.290671 0.929952 0.50909 0.51786 1.77329 0 -2213.3 0.499981 -2212.79 1 -2213.3 +2530 0.311709 0.0591171 0.26832 0.219457 0.311721 0.49341 0.500071 1.77158 0 -2213.3 0.499654 -2212.81 1 -2213.31 +2550 0.329861 0.0581088 0.116527 0.112332 0.329932 0.509482 0.507808 1.75105 0 -2213.33 0.501354 -2212.82 1 -2213.33 +2570 0.0732634 0.0107974 0.0723075 0.024869 0.0737527 0.509227 0.510943 1.75093 0 -2213.34 0.502102 -2212.83 1 -2213.34 +2590 0.0537147 0.00771337 0.0204217 0.0153442 0.0537729 0.510146 0.510177 1.74063 0 -2213.34 0.498757 -2212.83 1 -2213.34 +2610 0.0165172 0.0013944 0.00731875 0.0072276 0.0165148 0.510092 0.510095 1.74163 0 -2213.34 0.499642 -2212.83 1 -2213.34 +2620 0.00850767 0.00125434 0.00334355 0.0041602 0.00855944 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2620 0.00855944 0.00125026 0.00334355 0.0041602 0.00855944 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 +2621 0.00855944 0.00125026 0.00334355 0.0041602 0.00855944 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 1.06077 0.264354 0.402399 0.530036 1.06107 0.538798 0.471977 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23 +2720 1.06064 0.264327 0.402367 0.530007 1.06094 0.538793 0.471973 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23 +2740 1.05725 0.263625 0.401554 0.529265 1.05755 0.538653 0.47185 1.76905 0 -2213.3 0.500004 -2212.76 1 -2213.23 +2760 0.994796 0.250596 0.386764 0.515813 0.99511 0.536133 0.469656 1.76872 0 -2213.3 0.500086 -2212.76 1 -2213.23 +2780 0.404941 0.0701096 0.268704 0.404941 0.370314 0.516704 0.455927 1.76436 0 -2213.3 0.501563 -2212.78 1 -2213.24 +2800 0.337868 0.0612732 0.107069 0.176834 0.33791 0.515031 0.499538 1.75826 0 -2213.33 0.504663 -2212.82 1 -2213.32 +2820 0.0855987 0.0138592 0.0699199 0.0737132 0.0872703 0.51004 0.510006 1.76565 0 -2213.34 0.501259 -2212.83 1 -2213.34 +2840 0.0807166 0.011249 0.0360377 0.0510638 0.0808097 0.510304 0.510123 1.74392 0 -2213.34 0.500983 -2212.83 1 -2213.34 +2860 0.0153061 0.00168927 0.0106301 0.0153061 0.0154766 0.510175 0.510069 1.74465 0 -2213.34 0.500234 -2212.83 1 -2213.34 +2874 0.00846157 0.000819037 0.00367138 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2874 0.00846576 0.000818596 0.00367138 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 +2875 0.00846576 0.000818596 0.00367138 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2950 1.01375 0.227712 0.402399 0.410782 1.01377 0.519697 0.490944 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27 +2970 1.01362 0.227687 0.402367 0.410747 1.01364 0.519693 0.490939 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27 +2990 1.0103 0.227052 0.401554 0.409841 1.01032 0.519567 0.490814 1.82458 0 -2213.3 0.500003 -2212.78 1 -2213.27 +3010 0.949127 0.215248 0.386756 0.393552 0.949146 0.517305 0.48857 1.82413 0 -2213.3 0.500056 -2212.78 1 -2213.27 +3030 0.326309 0.061663 0.268408 0.297216 0.326309 0.500699 0.472314 1.81726 0 -2213.3 0.501038 -2212.8 1 -2213.27 +3050 0.332946 0.0600054 0.114537 0.162865 0.334055 0.510685 0.500574 1.75605 0 -2213.33 0.50719 -2212.82 1 -2213.32 +3070 0.0722203 0.0108067 0.0711354 0.0293276 0.0731129 0.509283 0.510779 1.75008 0 -2213.34 0.501912 -2212.83 1 -2213.34 +3090 0.0609731 0.00929441 0.024278 0.0415373 0.0610094 0.510177 0.510156 1.74196 0 -2213.34 0.498623 -2212.83 1 -2213.34 +3110 0.0251509 0.00200643 0.0082557 0.0251509 0.0201462 0.5101 0.510081 1.7422 0 -2213.34 0.49985 -2212.83 1 -2213.34 +3117 0.00864358 0.0009868 0.00355548 0.00864358 0.00832143 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3117 0.00864358 0.00115856 0.00355548 0.00864358 0.00832143 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 +3118 0.00864358 0.00115856 0.00355548 0.00864358 0.00832143 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 From 66ad4f5c21b70a4b4b2255289ad2f2f6b0360ce7 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:55:10 +0000 Subject: [PATCH 22/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7498 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/reax/Makefile.lammps | 6 +++--- src/neighbor.h | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/lib/reax/Makefile.lammps b/lib/reax/Makefile.lammps index f5da63bc38..bd4d98f929 100644 --- a/lib/reax/Makefile.lammps +++ b/lib/reax/Makefile.lammps @@ -1,5 +1,5 @@ # Settings that the LAMMPS build will import when this package library is used -reax_SYSINC = -reax_SYSLIB = -lgfortran -reax_SYSPATH = +meam_SYSINC = +meam_SYSLIB = -lifcore -lsvml -lompstub -limf +meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib diff --git a/src/neighbor.h b/src/neighbor.h index 6f45743c55..8e7177bb01 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -267,7 +267,7 @@ class Neighbor : protected Pointers { // if it is and special flag is 0 (both coeffs are 0.0), return -1 // if it is and special flag is 1 (both coeffs are 1.0), return 0 // if it is and special flag is 2 (otherwise), return 1,2,3 - // for which neighbor it is (and which coeff it maps to) + // for which level of neighbor it is (and which coeff it maps to) inline int find_special(const int *list, const int *nspecial, const int tag) const { From c3748688aa5fb56f28fb7dfe60cf25ebc12d6042 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jan 2012 01:55:29 +0000 Subject: [PATCH 23/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7499 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index f995c78690..5b0dd143ef 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "10 Jan 2012" +#define LAMMPS_VERSION "11 Jan 2012"

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