From d8fb17e2cb2f53a295f4c7f9f074c723405574ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 May 2019 10:01:43 -0400 Subject: [PATCH 1/6] Step version string for next patch release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index db2cc16b67..ac23e7abf8 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "30 April 2019" "2019-04-30" +.TH LAMMPS "15 May 2019" "2019-05-15" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index b4cf8487a3..396155cc45 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -30 Apr 2019 version :c,h2 +15 May 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index 7220b2c277..0377cb9b35 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "30 Apr 2019" +#define LAMMPS_VERSION "15 May 2019" From 4a4dcef7b73f2f6892c2557004969f0eb11d7202 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2019 21:51:03 -0400 Subject: [PATCH 2/6] whitespace cleanup in pair style e3b --- src/USER-MISC/pair_e3b.cpp | 280 ++++++++++++++++++------------------- 1 file changed, 140 insertions(+), 140 deletions(-) diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp index 1be5f5100d..43b472594a 100644 --- a/src/USER-MISC/pair_e3b.cpp +++ b/src/USER-MISC/pair_e3b.cpp @@ -14,6 +14,11 @@ contact: stevene.strong at gmail dot com ------------------------------------------------------------------------- */ +#include +#include +#include +#include + #include "pair_e3b.h" #include "atom.h" @@ -28,11 +33,6 @@ #include "domain.h" #include "citeme.h" -#include -#include -#include -#include - //these are defined here to avoid confusing hardcoded indicies, but //they do not allow flexibility. If they are changed the code will break #define DIM 3 @@ -149,92 +149,92 @@ void PairE3B::compute(int eflag, int vflag) //two body interaction //not shifted b/c k2=4.87/A, so at cutoff (5.2A) e^(-kr) = 1e-11 if (rsq < rc2sq) { - tmpr = sqrt(rsq); - tmpexp = e2 * exp(-k2*tmpr); - fpair = k2 * tmpexp / tmpr; + tmpr = sqrt(rsq); + tmpexp = e2 * exp(-k2*tmpr); + fpair = k2 * tmpexp / tmpr; - fxtmp = delx*fpair; - fytmp = dely*fpair; - fztmp = delz*fpair; - fix += fxtmp; - fiy += fytmp; - fiz += fztmp; - f[j][0] -= fxtmp; - f[j][1] -= fytmp; - f[j][2] -= fztmp; + fxtmp = delx*fpair; + fytmp = dely*fpair; + fztmp = delz*fpair; + fix += fxtmp; + fiy += fytmp; + fiz += fztmp; + f[j][0] -= fxtmp; + f[j][1] -= fytmp; + f[j][2] -= fztmp; - if (evflag) { - ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz); - pvector[0] += tmpexp; - } + if (evflag) { + ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz); + pvector[0] += tmpexp; + } } //end if rsqmap(tag[otherO]+hh+1); - //if hydrogen atom is missing, bond potential or shake will - //catch this, so don't need to check here - //if (h<0) - // error->one(FLERR,"hydrogen atom missing"); - h = domain->closest_image(otherO,h); - pairH[npair][kk][hh] = h; + for (kk=0; kkmap(tag[otherO]+hh+1); + //if hydrogen atom is missing, bond potential or shake will + //catch this, so don't need to check here + //if (h<0) + // error->one(FLERR,"hydrogen atom missing"); + h = domain->closest_image(otherO,h); + pairH[npair][kk][hh] = h; - delxh = x[k][0] - x[h][0]; - delyh = x[k][1] - x[h][1]; - delzh = x[k][2] - x[h][2]; - rsqh = delxh*delxh + delyh*delyh + delzh*delzh; + delxh = x[k][0] - x[h][0]; + delyh = x[k][1] - x[h][1]; + delzh = x[k][2] - x[h][2]; + rsqh = delxh*delxh + delyh*delyh + delzh*delzh; - if (rsqh < rc3sq) { + if (rsqh < rc3sq) { - tmpr = sqrt(rsqh); - tmpexp = exp(-k3*tmpr); - if (tmpr > rs) { - scFact1 = rc3-tmpr; - scFact2 = sc_num + 2*tmpr; - scEng = scFact1*scFact1*scFact2*sc_denom; - scDer = k3*scEng - 6*scFact1*(rs-tmpr)*sc_denom; - } else { - scDer = k3; - scEng = 1.0; - } + tmpr = sqrt(rsqh); + tmpexp = exp(-k3*tmpr); + if (tmpr > rs) { + scFact1 = rc3-tmpr; + scFact2 = sc_num + 2*tmpr; + scEng = scFact1*scFact1*scFact2*sc_denom; + scDer = k3*scEng - 6*scFact1*(rs-tmpr)*sc_denom; + } else { + scDer = k3; + scEng = 1.0; + } - //need to keep fpair3 separate from del3 for virial - fpair3[npair][kk][hh] = scDer*tmpexp/tmpr; - tmpexp *= scEng; - exps[npair][kk][hh] = tmpexp; - del3[npair][kk][hh][0] = delxh; - del3[npair][kk][hh][1] = delyh; - del3[npair][kk][hh][2] = delzh; + //need to keep fpair3 separate from del3 for virial + fpair3[npair][kk][hh] = scDer*tmpexp/tmpr; + tmpexp *= scEng; + exps[npair][kk][hh] = tmpexp; + del3[npair][kk][hh][0] = delxh; + del3[npair][kk][hh][1] = delyh; + del3[npair][kk][hh][2] = delzh; - //accumulate global vector of sum(e^kr) - //tags start at 1, so subtract one to index sumExp - sumExp[tag[k]-1] += tmpexp; - sumExp[tag[h]-1] += tmpexp; + //accumulate global vector of sum(e^kr) + //tags start at 1, so subtract one to index sumExp + sumExp[tag[k]-1] += tmpexp; + sumExp[tag[h]-1] += tmpexp; - addedH = true; - } else { - exps [npair][kk][hh] = 0.0; - fpair3[npair][kk][hh] = 0.0; - } //if < rc3sq - } //end loop through 2 Hs - } //end for kk in NUMO - //if added a pair, check if array is too small and grow - if (addedH) { - npair++; - if (npair >= pairmax) - error->one(FLERR,"neigh is too small"); - } + addedH = true; + } else { + exps [npair][kk][hh] = 0.0; + fpair3[npair][kk][hh] = 0.0; + } //if < rc3sq + } //end loop through 2 Hs + } //end for kk in NUMO + //if added a pair, check if array is too small and grow + if (addedH) { + npair++; + if (npair >= pairmax) + error->one(FLERR,"neigh is too small"); + } } //end if < rc3deltaSq } //end for jj neigh @@ -257,77 +257,77 @@ void PairE3B::compute(int eflag, int vflag) i = pairO[ii][kk]; otherO = (kk+1)%2; partB = eb*( sumExp[tag[pairO[ii][otherO] ]-1] - + sumExp[tag[pairH[ii][otherO][0]]-1] - + sumExp[tag[pairH[ii][otherO][1]]-1] - - 2*(exps[ii][otherO][0] + exps[ii][otherO][1])); + + sumExp[tag[pairH[ii][otherO][0]]-1] + + sumExp[tag[pairH[ii][otherO][1]]-1] + - 2*(exps[ii][otherO][0] + exps[ii][otherO][1])); partC = ec*(sumExp[tag[i]-1] - exps[ii][kk][0] - exps[ii][kk][1]); for (hh=0; hhnatoms; maxID=find_maxID(); @@ -532,7 +532,7 @@ static const char cite_E3B3[] = void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { if (repeatFlag) { error->all(FLERR, - "Cannot request two different sets of preset parameters"); + "Cannot request two different sets of preset parameters"); } repeatFlag=true; @@ -557,8 +557,8 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { } else { char str[256]; snprintf(str,256, - "Pre-defined E3B parameters have not been set for %s units.", - update->unit_style); + "Pre-defined E3B parameters have not been set for %s units.", + update->unit_style); error->all(FLERR,str); } From 1d5ada136a8021c34f2aad7223f394a1b49b2ac1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2019 21:51:45 -0400 Subject: [PATCH 3/6] should set one_coeff flag to 1 in potentials requiring 'pair_coeff * *' --- src/USER-MISC/pair_ilp_graphene_hbn.cpp | 1 + src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 1 + 2 files changed, 2 insertions(+) diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 0f0b8fa78f..a41c660b7b 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -47,6 +47,7 @@ using namespace LAMMPS_NS; PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp) { restartinfo = 0; + one_coeff = 1; // initialize element to parameter maps nelements = 0; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index ee7071b1c7..e73278968d 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -47,6 +47,7 @@ using namespace LAMMPS_NS; PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp) { restartinfo = 0; + one_coeff = 1; // initialize element to parameter maps nelements = 0; From 2c51511325f0486955ae2e9eb31b074543e7cce3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 May 2019 15:49:41 -0400 Subject: [PATCH 4/6] update logfiles for SPIN package with cubic anisotropy --- .../SPIN/iron/log.11May18.spin.iron.g++.1 | 1115 ---------------- .../SPIN/iron/log.11May18.spin.iron.g++.4 | 1115 ---------------- .../SPIN/iron/log.30Apr19.spin.iron.g++.1 | 1117 +++++++++++++++++ .../SPIN/iron/log.30Apr19.spin.iron.g++.4 | 1117 +++++++++++++++++ .../iron/log.30Apr19.spin.iron_cubic.g++.1 | 161 +++ .../iron/log.30Apr19.spin.iron_cubic.g++.4 | 161 +++ ...el.g++.1 => log.30Apr19.spin.nickel.g++.1} | 28 +- ...el.g++.4 => log.30Apr19.spin.nickel.g++.4} | 28 +- .../log.30Apr19.spin.nickel_cubic.g++.1 | 160 +++ .../log.30Apr19.spin.nickel_cubic.g++.4 | 160 +++ 10 files changed, 2906 insertions(+), 2256 deletions(-) delete mode 100644 examples/SPIN/iron/log.11May18.spin.iron.g++.1 delete mode 100644 examples/SPIN/iron/log.11May18.spin.iron.g++.4 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 rename examples/SPIN/nickel/{log.11May18.spin.nickel.g++.1 => log.30Apr19.spin.nickel.g++.1} (89%) rename examples/SPIN/nickel/{log.11May18.spin.nickel.g++.4 => log.30Apr19.spin.nickel.g++.4} (89%) create mode 100644 examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 create mode 100644 examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 b/examples/SPIN/iron/log.11May18.spin.iron.g++.1 deleted file mode 100644 index 1b27478002..0000000000 --- a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 +++ /dev/null @@ -1,1115 +0,0 @@ -LAMMPS (11 May 2018) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 250 atoms - Time spent = 0.000727415 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 - 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392 - 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392 - 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392 - 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392 - 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392 - 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392 - 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392 - 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392 - 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392 - 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392 - 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392 - 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392 - 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392 - 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392 - 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392 - 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392 - 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392 - 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392 - 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392 - 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392 - 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392 - 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392 - 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392 - 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392 - 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392 - 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392 - 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392 - 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392 - 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392 - 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392 - 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392 - 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392 - 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392 - 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392 - 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392 - 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392 - 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392 - 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392 - 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392 - 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392 - 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392 - 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392 - 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392 - 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392 - 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392 - 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392 - 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392 - 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392 - 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392 - 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392 - 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392 - 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392 - 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392 - 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392 - 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392 - 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392 - 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392 - 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392 - 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392 - 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392 - 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392 - 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392 - 3150 0.315 0.076457187 3761.432 73.396149 -2.3245055 2.362312 -1070.0015 -1067.6392 - 3200 0.32 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3.2299188 -1070.8692 -1067.6392 - 6100 0.61 0.076457175 2476.1857 99.370382 -3.7869326 3.1983129 -1070.8375 -1067.6392 - 6150 0.615 0.076457178 2397.2805 97.465979 -3.8168635 3.1370182 -1070.7763 -1067.6392 - 6200 0.62 0.07645713 2286.8528 94.931714 -3.8450242 3.0554509 -1070.6947 -1067.6392 - 6250 0.625 0.076457116 2250.5238 92.438461 -3.8722441 2.9752036 -1070.6144 -1067.6392 - 6300 0.63 0.076457156 2338.521 90.714356 -3.9006124 2.9197119 -1070.5589 -1067.6392 - 6350 0.635 0.07645717 2433.0115 90.142291 -3.9291158 2.9012996 -1070.5405 -1067.6392 - 6400 0.64 0.076457159 2467.5348 90.771111 -3.9562691 2.9215387 -1070.5608 -1067.6392 - 6450 0.645 0.076457107 2475.8592 92.488016 -3.9828131 2.9767986 -1070.616 -1067.6392 - 6500 0.65 0.0764571 2489.7418 95.127451 -4.0122141 3.0617508 -1070.701 -1067.6392 - 6550 0.655 0.076457169 2500.4747 98.171693 -4.0419177 3.1597321 -1070.799 -1067.6392 - 6600 0.66 0.076457208 2530.7924 100.74938 -4.0631997 3.242697 -1070.8819 -1067.6392 - 6650 0.665 0.076457205 2539.1274 102.26227 -4.0743158 3.2913904 -1070.9306 -1067.6392 - 6700 0.67 0.076457193 2456.6296 102.74328 -4.083416 3.3068723 -1070.9461 -1067.6392 - 6750 0.675 0.076457138 2387.5795 102.56259 -4.0973623 3.3010567 -1070.9403 -1067.6392 - 6800 0.68 0.076457109 2401.1036 102.04306 -4.113996 3.284335 -1070.9236 -1067.6392 - 6850 0.685 0.076457149 2426.9334 101.49407 -4.1282015 3.2666654 -1070.9059 -1067.6392 - 6900 0.69 0.076457185 2389.4808 101.35428 -4.1401792 3.2621662 -1070.9014 -1067.6392 - 6950 0.695 0.076457175 2323.8732 101.97431 -4.1517617 3.2821222 -1070.9214 -1067.6392 - 7000 0.7 0.076457145 2273.8742 103.4638 -4.1630859 3.3300628 -1070.9693 -1067.6392 - 7050 0.705 0.076457126 2231.6619 105.80757 -4.1770066 3.4054989 -1071.0447 -1067.6392 - 7100 0.71 0.076457114 2185.0913 108.81901 -4.1989399 3.5024243 -1071.1417 -1067.6392 - 7150 0.715 0.076457137 2139.1488 111.85718 -4.2283649 3.60021 -1071.2394 -1067.6392 - 7200 0.72 0.076457149 2101.4843 113.84985 -4.2560033 3.6643459 -1071.3036 -1067.6392 - 7250 0.725 0.07645712 2118.2459 113.9441 -4.2761251 3.6673792 -1071.3066 -1067.6392 - 7300 0.73 0.076457121 2191.8612 111.95162 -4.2925363 3.6032496 -1071.2425 -1067.6392 - 7350 0.735 0.076457137 2227.2133 108.21226 -4.3103732 3.4828957 -1071.1221 -1067.6392 - 7400 0.74 0.076457111 2182.8818 103.43153 -4.3300151 3.329024 -1070.9683 -1067.6392 - 7450 0.745 0.076457109 2101.9195 98.839733 -4.354205 3.1812335 -1070.8205 -1067.6392 - 7500 0.75 0.076457149 2036.6331 95.828658 -4.3866968 3.0843197 -1070.7235 -1067.6392 - 7550 0.755 0.076457161 1994.7766 95.143411 -4.4221882 3.0622645 -1070.7015 -1067.6392 - 7600 0.76 0.076457127 1970.8688 96.749372 -4.4522754 3.1139536 -1070.7532 -1067.6392 - 7650 0.765 0.076457086 1994.0036 100.15642 -4.4763519 3.223612 -1070.8628 -1067.6392 - 7700 0.77 0.076457048 2073.628 104.50472 -4.498005 3.3635656 -1071.0028 -1067.6392 - 7750 0.775 0.076457027 2167.9613 108.65949 -4.5168957 3.49729 -1071.1365 -1067.6392 - 7800 0.78 0.07645702 2217.2571 111.71851 -4.5326316 3.5957471 -1071.235 -1067.6392 - 7850 0.785 0.076457018 2202.7741 113.32785 -4.548779 3.6475449 -1071.2868 -1067.6392 - 7900 0.79 0.076457015 2164.9013 113.50963 -4.5689927 3.6533954 -1071.2926 -1067.6392 - 7950 0.795 0.076457037 2130.7469 112.46016 -4.5932603 3.6196176 -1071.2589 -1067.6392 - 8000 0.8 0.076457043 2075.0145 110.59865 -4.6198672 3.5597035 -1071.1989 -1067.6392 - 8050 0.805 0.076457061 2007.4917 108.6927 -4.6506917 3.4983589 -1071.1376 -1067.6392 - 8100 0.81 0.076457077 1991.5702 107.59433 -4.6877068 3.4630069 -1071.1022 -1067.6392 - 8150 0.815 0.07645708 2031.0743 107.95739 -4.7305236 3.4746923 -1071.1139 -1067.6392 - 8200 0.82 0.076457089 2054.3404 109.99515 -4.7756305 3.5402792 -1071.1795 -1067.6392 - 8250 0.825 0.076457091 2082.2542 113.4122 -4.8195703 3.6502597 -1071.2895 -1067.6392 - 8300 0.83 0.076457089 2137.8944 117.42257 -4.8606167 3.7793367 -1071.4186 -1067.6392 - 8350 0.835 0.076457127 2145.0506 120.77123 -4.8931181 3.8871159 -1071.5263 -1067.6392 - 8400 0.84 0.076457184 2101.9996 122.34334 -4.9126837 3.9377155 -1071.5769 -1067.6392 - 8450 0.845 0.076457201 2057.1092 121.73484 -4.921619 3.9181301 -1071.5574 -1067.6392 - 8500 0.85 0.076457149 2005.1132 119.2385 -4.9251343 3.8377838 -1071.477 -1067.6392 - 8550 0.855 0.076457098 1942.6247 115.64537 -4.9291799 3.722136 -1071.3614 -1067.6392 - 8600 0.86 0.076457115 1910.1502 111.98317 -4.9396222 3.6042654 -1071.2435 -1067.6392 - 8650 0.865 0.076457185 1943.3663 109.19353 -4.9603011 3.5144784 -1071.1537 -1067.6392 - 8700 0.87 0.076457254 2019.4182 107.80177 -4.9898541 3.4696837 -1071.1089 -1067.6392 - 8750 0.875 0.076457249 2073.1225 107.76716 -5.0205034 3.4685697 -1071.1078 -1067.6392 - 8800 0.88 0.076457175 2088.6545 108.72646 -5.0437829 3.4994455 -1071.1387 -1067.6392 - 8850 0.885 0.076457093 2077.5406 110.36499 -5.0572565 3.5521827 -1071.1914 -1067.6392 - 8900 0.89 0.076457088 2039.5392 112.51291 -5.0650529 3.6213154 -1071.2605 -1067.6392 - 8950 0.895 0.076457167 2016.6853 114.99374 -5.0744542 3.7011627 -1071.3404 -1067.6392 - 9000 0.9 0.076457241 2000.3012 117.47475 -5.0917242 3.781016 -1071.4202 -1067.6392 - 9050 0.905 0.076457226 1957.0091 119.35854 -5.1139655 3.8416472 -1071.4809 -1067.6392 - 9100 0.91 0.076457166 1923.1545 120.23087 -5.1350957 3.869724 -1071.509 -1067.6392 - 9150 0.915 0.076457128 1933.618 120.11319 -5.1511544 3.8659364 -1071.5052 -1067.6392 - 9200 0.92 0.076457114 1961.4473 119.3017 -5.1596749 3.8398178 -1071.4791 -1067.6392 - 9250 0.925 0.076457136 1962.1 118.34889 -5.1642618 3.8091509 -1071.4484 -1067.6392 - 9300 0.93 0.076457156 1942.9357 117.84262 -5.1720815 3.7928561 -1071.4321 -1067.6392 - 9350 0.935 0.076457138 1911.4886 118.10075 -5.1877615 3.8011641 -1071.4404 -1067.6392 - 9400 0.94 0.076457123 1890.6033 118.99959 -5.2079977 3.830094 -1071.4693 -1067.6392 - 9450 0.945 0.076457145 1911.9879 120.23989 -5.2265042 3.8700141 -1071.5092 -1067.6392 - 9500 0.95 0.076457172 1944.8053 121.67513 -5.2423826 3.9162086 -1071.5554 -1067.6392 - 9550 0.955 0.076457175 1950.6137 123.16708 -5.2566963 3.9642282 -1071.6035 -1067.6392 - 9600 0.96 0.076457174 1953.467 124.46943 -5.2686278 4.0061451 -1071.6454 -1067.6392 - 9650 0.965 0.076457174 1991.321 125.52237 -5.2816008 4.0400348 -1071.6793 -1067.6392 - 9700 0.97 0.076457153 2064.4494 126.48746 -5.3037304 4.0710971 -1071.7103 -1067.6392 - 9750 0.975 0.076457119 2117.0576 127.38593 -5.3401962 4.100015 -1071.7392 -1067.6392 - 9800 0.98 0.076457147 2129.8396 127.90735 -5.38872 4.1167973 -1071.756 -1067.6392 - 9850 0.985 0.076457201 2114.5902 127.47883 -5.4369444 4.103005 -1071.7422 -1067.6392 - 9900 0.99 0.076457216 2054.2807 125.71916 -5.4695662 4.0463688 -1071.6856 -1067.6392 - 9950 0.995 0.076457168 1984.2158 123.01154 -5.4834672 3.9592219 -1071.5985 -1067.6392 - 10000 1 0.076457131 1962.6658 120.32305 -5.4872199 3.8726906 -1071.5119 -1067.6392 - 10050 1.005 0.076457159 1973.2973 118.61523 -5.4922129 3.8177233 -1071.457 -1067.6392 - 10100 1.01 0.076457216 1957.9424 118.36973 -5.5066432 3.8098215 -1071.4491 -1067.6392 - 10150 1.015 0.076457197 1942.1125 119.27525 -5.5290592 3.8389666 -1071.4782 -1067.6392 - 10200 1.02 0.076457142 1978.3009 120.6949 -5.5571675 3.8846591 -1071.5239 -1067.6392 - 10250 1.025 0.076457171 2058.9652 122.05983 -5.5914809 3.9285903 -1071.5678 -1067.6392 - 10300 1.03 0.07645722 2104.5325 122.92754 -5.6303584 3.9565181 -1071.5958 -1067.6392 - 10350 1.035 0.07645723 2072.9687 123.15237 -5.6697758 3.9637547 -1071.603 -1067.6392 - 10400 1.04 0.076457234 2012.912 123.02584 -5.7067292 3.9596822 -1071.5989 -1067.6392 - 10450 1.045 0.076457242 1971.6903 123.23438 -5.7426231 3.9663941 -1071.6056 -1067.6392 - 10500 1.05 0.0764573 1932.8929 124.43675 -5.7779702 4.0050935 -1071.6443 -1067.6392 - 10550 1.055 0.076457357 1892.1027 126.80016 -5.8082237 4.0811614 -1071.7204 -1067.6392 - 10600 1.06 0.076457317 1911.4422 130.09167 -5.8347562 4.1871012 -1071.8263 -1067.6392 - 10650 1.065 0.076457251 1994.4648 133.74505 -5.8634891 4.3046881 -1071.9439 -1067.6392 - 10700 1.07 0.076457242 2058.3043 136.94864 -5.8957766 4.4077983 -1072.047 -1067.6392 - 10750 1.075 0.076457284 2065.4421 138.83647 -5.9266133 4.4685595 -1072.1078 -1067.6392 - 10800 1.08 0.076457341 2054.3284 138.84647 -5.9519915 4.4688815 -1072.1081 -1067.6392 - 10850 1.085 0.076457339 2019.0718 136.8565 -5.9690783 4.4048328 -1072.0441 -1067.6392 - 10900 1.09 0.076457316 1950.5439 133.30535 -5.9772058 4.290536 -1071.9298 -1067.6392 - 10950 1.095 0.076457386 1880.7681 129.31046 -5.9839906 4.1619576 -1071.8012 -1067.6392 - 11000 1.1 0.076457422 1858.5762 126.17301 -5.9991286 4.0609761 -1071.7002 -1067.6392 - 11050 1.105 0.076457344 1895.8864 124.66179 -6.0225804 4.0123366 -1071.6516 -1067.6392 - 11100 1.11 0.076457251 1940.5442 124.88033 -6.0460181 4.0193704 -1071.6586 -1067.6392 - 11150 1.115 0.076457202 1961.4346 126.74742 -6.0683173 4.0794642 -1071.7187 -1067.6392 - 11200 1.12 0.076457268 1940.4836 129.91024 -6.0923522 4.1812618 -1071.8205 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0.076456934 997.36098 322.79504 -17.129186 10.389409 -1078.0286 -1067.6392 - 43100 4.31 0.076456922 976.5255 323.56991 -17.161651 10.414349 -1078.0536 -1067.6392 - 43150 4.315 0.076456789 965.28563 323.98987 -17.208478 10.427865 -1078.0671 -1067.6392 - 43200 4.32 0.076456656 976.013 322.91929 -17.253423 10.393408 -1078.0326 -1067.6392 - 43250 4.325 0.07645674 986.91303 319.71702 -17.290058 10.29034 -1077.9296 -1067.6392 - 43300 4.33 0.076456855 994.50735 315.51655 -17.319905 10.155145 -1077.7944 -1067.6392 - 43350 4.335 0.076456913 992.09776 312.98202 -17.344711 10.073569 -1077.7128 -1067.6392 - 43400 4.34 0.076456873 993.00971 314.05271 -17.361697 10.10803 -1077.7473 -1067.6392 - 43450 4.345 0.076456881 1011.1756 318.25407 -17.363193 10.243254 -1077.8825 -1067.6392 - 43500 4.35 0.076456916 1022.1325 324.00289 -17.356684 10.428285 -1078.0675 -1067.6392 - 43550 4.355 0.076456894 1001.5952 329.50567 -17.36965 10.605396 -1078.2446 -1067.6392 - 43600 4.36 0.076456787 990.25729 331.52244 -17.398294 10.670307 -1078.3095 -1067.6392 - 43650 4.365 0.076456812 1014.8329 327.94176 -17.418135 10.55506 -1078.1943 -1067.6392 - 43700 4.37 0.076456927 1009.9859 320.07607 -17.423852 10.301897 -1077.9411 -1067.6392 - 43750 4.375 0.076456903 969.415 310.42468 -17.431775 9.9912593 -1077.6305 -1067.6392 - 43800 4.38 0.076456845 959.2175 300.83991 -17.450035 9.6827659 -1077.322 -1067.6392 - 43850 4.385 0.076456904 972.76707 292.38261 -17.458814 9.4105611 -1077.0498 -1067.6392 - 43900 4.39 0.076456967 1000.7902 286.33658 -17.440879 9.215965 -1076.8552 -1067.6392 - 43950 4.395 0.076456908 1023.9806 285.0775 -17.417685 9.1754407 -1076.8147 -1067.6392 - 44000 4.4 0.076456873 1016.312 289.59884 -17.414064 9.3209636 -1076.9602 -1067.6392 - 44050 4.405 0.076456899 1002.0937 297.58236 -17.427534 9.5779192 -1077.2171 -1067.6392 - 44100 4.41 0.076456992 979.49413 305.48344 -17.460189 9.8322216 -1077.4715 -1067.6392 - 44150 4.415 0.076456954 957.12038 310.16996 -17.500467 9.983061 -1077.6223 -1067.6392 - 44200 4.42 0.076456909 969.36774 310.67664 -17.517203 9.9993688 -1077.6386 -1067.6392 - 44250 4.425 0.076457034 990.1925 309.6621 -17.501366 9.966715 -1077.6059 -1067.6392 - 44300 4.43 0.076457126 997.07426 311.42685 -17.48063 10.023515 -1077.6627 -1067.6392 - 44350 4.435 0.076457073 1012.156 317.95445 -17.477266 10.233611 -1077.8728 -1067.6392 - 44400 4.44 0.076456939 1014.2778 328.00805 -17.482372 10.557194 -1078.1964 -1067.6392 - 44450 4.445 0.076456926 999.33044 339.05571 -17.484164 10.912771 -1078.552 -1067.6392 - 44500 4.45 0.076457063 992.03592 348.59795 -17.490492 11.219896 -1078.8591 -1067.6392 - 44550 4.455 0.076457102 1000.0606 354.61439 -17.51719 11.413539 -1079.0528 -1067.6392 - 44600 4.46 0.076456962 996.40689 355.89465 -17.569196 11.454745 -1079.094 -1067.6392 - 44650 4.465 0.076456921 982.66296 351.92721 -17.625938 11.32705 -1078.9663 -1067.6392 - 44700 4.47 0.076457079 980.49035 343.41935 -17.667243 11.053218 -1078.6925 -1067.6392 - 44750 4.475 0.076457159 979.21197 332.02069 -17.68549 10.686344 -1078.3256 -1067.6392 - 44800 4.48 0.076457107 992.32881 320.06951 -17.687575 10.301685 -1077.9409 -1067.6392 - 44850 4.485 0.076456963 1013.5196 310.0827 -17.693112 9.9802522 -1077.6195 -1067.6392 - 44900 4.49 0.076456969 1001.5918 303.20339 -17.722904 9.7588364 -1077.3981 -1067.6392 - 44950 4.495 0.07645701 980.51163 298.27852 -17.770105 9.6003255 -1077.2396 -1067.6392 - 45000 4.5 0.076457008 965.95999 294.19092 -17.8048 9.4687631 -1077.108 -1067.6392 - 45050 4.505 0.076457017 961.98916 292.94732 -17.819999 9.4287368 -1077.068 -1067.6392 - 45100 4.51 0.07645703 971.83236 297.17494 -17.826582 9.5648062 -1077.204 -1067.6392 - 45150 4.515 0.076457062 971.3126 305.34652 -17.830021 9.8278148 -1077.467 -1067.6392 - 45200 4.52 0.076457088 967.70533 313.76007 -17.837312 10.098611 -1077.7378 -1067.6392 - 45250 4.525 0.076457101 978.16788 320.28707 -17.856874 10.308688 -1077.9479 -1067.6392 - 45300 4.53 0.076457058 976.86282 324.31727 -17.883352 10.438403 -1078.0776 -1067.6392 - 45350 4.535 0.076457004 957.06022 326.51332 -17.908809 10.509085 -1078.1483 -1067.6392 - 45400 4.54 0.076457052 942.23138 327.86211 -17.932213 10.552497 -1078.1917 -1067.6392 - 45450 4.545 0.07645704 939.40207 328.25924 -17.946431 10.565278 -1078.2045 -1067.6392 - 45500 4.55 0.076456984 936.0127 327.92287 -17.951349 10.554452 -1078.1937 -1067.6392 - 45550 4.555 0.076456984 943.56455 327.95367 -17.956533 10.555444 -1078.1947 -1067.6392 - 45600 4.56 0.076456952 970.72253 329.0502 -17.962098 10.590736 -1078.23 -1067.6392 - 45650 4.565 0.076456987 995.14598 331.17156 -17.959883 10.659014 -1078.2982 -1067.6392 - 45700 4.57 0.076457009 998.94348 333.51018 -17.947766 10.734284 -1078.3735 -1067.6392 - 45750 4.575 0.076456926 989.53969 334.52552 -17.932792 10.766963 -1078.4062 -1067.6392 - 45800 4.58 0.076456925 980.95008 333.13239 -17.931126 10.722125 -1078.3614 -1067.6392 - 45850 4.585 0.076457115 959.08206 328.86879 -17.93416 10.584897 -1078.2241 -1067.6392 - 45900 4.59 0.076457157 946.57457 322.43709 -17.923384 10.377888 -1078.0171 -1067.6392 - 45950 4.595 0.07645705 952.85741 316.41194 -17.913842 10.183964 -1077.8232 -1067.6392 - 46000 4.6 0.076456979 945.08309 313.54756 -17.919013 10.091772 -1077.731 -1067.6392 - 46050 4.605 0.076457016 924.59556 315.06793 -17.927039 10.140706 -1077.7799 -1067.6392 - 46100 4.61 0.076457109 914.10059 320.37764 -17.937025 10.311603 -1077.9508 -1067.6392 - 46150 4.615 0.076457104 917.2827 327.12661 -17.957731 10.528824 -1078.1681 -1067.6392 - 46200 4.62 0.076457168 920.84155 332.53739 -17.977107 10.702974 -1078.3422 -1067.6392 - 46250 4.625 0.076457189 935.24004 335.24356 -17.979199 10.790074 -1078.4293 -1067.6392 - 46300 4.63 0.0764571 956.82788 335.57661 -17.975075 10.800794 -1078.44 -1067.6392 - 46350 4.635 0.076457031 962.26794 334.10104 -17.978152 10.753301 -1078.3925 -1067.6392 - 46400 4.64 0.076457042 962.1098 331.07198 -17.987144 10.655809 -1078.295 -1067.6392 - 46450 4.645 0.076457107 952.75718 326.27068 -17.988379 10.501275 -1078.1405 -1067.6392 - 46500 4.65 0.076457159 948.45576 319.53501 -17.972857 10.284482 -1077.9237 -1067.6392 - 46550 4.655 0.076457197 951.57922 312.18572 -17.950863 10.04794 -1077.6872 -1067.6392 - 46600 4.66 0.076457169 953.72078 306.60692 -17.937745 9.8683816 -1077.5076 -1067.6392 - 46650 4.665 0.07645714 969.19209 304.86187 -17.945815 9.8122157 -1077.4514 -1067.6392 - 46700 4.67 0.076457121 982.50268 307.98161 -17.974576 9.9126272 -1077.5519 -1067.6392 - 46750 4.675 0.076457149 974.5768 314.91384 -18.000917 10.135746 -1077.775 -1067.6392 - 46800 4.68 0.076457222 954.17186 322.2853 -18.003497 10.373003 -1078.0122 -1067.6392 - 46850 4.685 0.076457263 943.539 327.31716 -17.991456 10.534957 -1078.1742 -1067.6392 - 46900 4.69 0.076457272 943.2156 329.68269 -17.979619 10.611093 -1078.2503 -1067.6392 - 46950 4.695 0.076457248 943.45366 330.93325 -17.974243 10.651343 -1078.2906 -1067.6392 - 47000 4.7 0.076457135 949.24404 332.85406 -17.979019 10.713166 -1078.3524 -1067.6392 - 47050 4.705 0.076457109 948.38347 335.49431 -17.990033 10.798145 -1078.4374 -1067.6392 - 47100 4.71 0.076457108 930.57759 336.79293 -18.000912 10.839942 -1078.4792 -1067.6392 - 47150 4.715 0.076457061 927.62433 334.90723 -18.010023 10.779249 -1078.4185 -1067.6392 - 47200 4.72 0.076457026 952.31461 330.77819 -18.012971 10.646353 -1078.2856 -1067.6392 - 47250 4.725 0.076457029 970.41647 328.26943 -18.01237 10.565606 -1078.2048 -1067.6392 - 47300 4.73 0.07645704 968.2995 329.56928 -18.014991 10.607443 -1078.2467 -1067.6392 - 47350 4.735 0.076457096 954.1138 332.31723 -18.02454 10.695888 -1078.3351 -1067.6392 - 47400 4.74 0.07645714 968.01812 333.90938 -18.038354 10.747133 -1078.3864 -1067.6392 - 47450 4.745 0.076457183 1006.2574 334.70242 -18.050106 10.772657 -1078.4119 -1067.6392 - 47500 4.75 0.076457147 1037.4547 335.39669 -18.062338 10.795003 -1078.4342 -1067.6392 - 47550 4.755 0.076457004 1027.5546 333.98227 -18.07862 10.749479 -1078.3887 -1067.6392 - 47600 4.76 0.076457078 986.81013 328.40773 -18.100384 10.570058 -1078.2093 -1067.6392 - 47650 4.765 0.076457236 980.12421 319.46388 -18.120191 10.282193 -1077.9214 -1067.6392 - 47700 4.77 0.076457087 973.75413 310.20532 -18.133538 9.984199 -1077.6234 -1067.6392 - 47750 4.775 0.076456955 944.49227 304.05996 -18.150575 9.7864056 -1077.4256 -1067.6392 - 47800 4.78 0.076457043 934.26558 302.74055 -18.16342 9.7439395 -1077.3832 -1067.6392 - 47850 4.785 0.076457163 946.5867 306.50326 -18.158739 9.8650453 -1077.5043 -1067.6392 - 47900 4.79 0.076457207 956.86274 314.93949 -18.15119 10.136572 -1077.7758 -1067.6392 - 47950 4.795 0.07645715 958.82327 326.06488 -18.164425 10.494651 -1078.1339 -1067.6392 - 48000 4.8 0.076457039 947.13341 336.0645 -18.196245 10.816497 -1078.4557 -1067.6392 - 48050 4.805 0.076457079 939.87276 341.25341 -18.222449 10.983506 -1078.6227 -1067.6392 - 48100 4.81 0.076457027 941.59608 340.87478 -18.232947 10.971319 -1078.6106 -1067.6392 - 48150 4.815 0.076456851 947.69448 337.06143 -18.235444 10.848584 -1078.4878 -1067.6392 - 48200 4.82 0.076456923 945.0083 331.93845 -18.226235 10.683697 -1078.3229 -1067.6392 - 48250 4.825 0.076457065 955.23353 326.88598 -18.206503 10.521079 -1078.1603 -1067.6392 - 48300 4.83 0.076457035 976.25082 323.10993 -18.198786 10.399544 -1078.0388 -1067.6392 - 48350 4.835 0.076456918 980.22652 320.95231 -18.21424 10.330099 -1077.9693 -1067.6392 - 48400 4.84 0.07645681 991.61794 319.56431 -18.236887 10.285425 -1077.9247 -1067.6392 - 48450 4.845 0.076456811 1004.3973 319.00657 -18.259638 10.267474 -1077.9067 -1067.6392 - 48500 4.85 0.076456872 1011.2382 320.78368 -18.281738 10.324672 -1077.9639 -1067.6392 - 48550 4.855 0.076456865 1011.4359 325.48338 -18.293785 10.475935 -1078.1152 -1067.6392 - 48600 4.86 0.076456844 1005.7488 332.46822 -18.305193 10.700748 -1078.34 -1067.6392 - 48650 4.865 0.076456876 989.87609 340.85827 -18.332595 10.970788 -1078.61 -1067.6392 - 48700 4.87 0.07645693 968.07155 348.89288 -18.372402 11.229388 -1078.8686 -1067.6392 - 48750 4.875 0.076456873 954.48433 354.07093 -18.412323 11.396048 -1079.0353 -1067.6392 - 48800 4.88 0.076456838 951.82821 354.8518 -18.445418 11.421181 -1079.0604 -1067.6392 - 48850 4.885 0.076456946 955.18291 351.65785 -18.473652 11.318381 -1078.9576 -1067.6392 - 48900 4.89 0.076457014 961.21122 345.9779 -18.498732 11.135567 -1078.7748 -1067.6392 - 48950 4.895 0.076456863 971.60448 338.99359 -18.517002 10.910772 -1078.55 -1067.6392 - 49000 4.9 0.076456715 983.55102 331.29604 -18.525123 10.66302 -1078.3022 -1067.6392 - 49050 4.905 0.076456793 965.60848 324.24302 -18.535514 10.436013 -1078.0752 -1067.6392 - 49100 4.91 0.076456864 944.53951 319.79955 -18.557009 10.292997 -1077.9322 -1067.6392 - 49150 4.915 0.076456768 947.20225 319.09103 -18.582911 10.270192 -1077.9094 -1067.6392 - 49200 4.92 0.076456734 944.86084 321.47471 -18.607567 10.346913 -1077.9861 -1067.6392 - 49250 4.925 0.076456851 940.6342 324.66116 -18.626242 10.449471 -1078.0887 -1067.6392 - 49300 4.93 0.076456872 950.6162 326.9518 -18.64032 10.523198 -1078.1624 -1067.6392 - 49350 4.935 0.076456643 952.42705 328.08816 -18.649274 10.559772 -1078.199 -1067.6392 - 49400 4.94 0.076456451 940.33548 329.05106 -18.66058 10.590764 -1078.23 -1067.6392 - 49450 4.945 0.076456558 946.93554 331.05799 -18.683544 10.655358 -1078.2946 -1067.6392 - 49500 4.95 0.076456719 968.13429 334.1178 -18.710726 10.753841 -1078.3931 -1067.6392 - 49550 4.955 0.076456712 989.14725 337.02333 -18.733226 10.847357 -1078.4866 -1067.6392 - 49600 4.96 0.076456681 986.97561 338.47429 -18.752155 10.894058 -1078.5333 -1067.6392 - 49650 4.965 0.076456692 980.18259 338.36307 -18.779369 10.890478 -1078.5297 -1067.6392 - 49700 4.97 0.076456776 962.29895 337.41689 -18.815353 10.860024 -1078.4993 -1067.6392 - 49750 4.975 0.076456852 943.47442 335.97999 -18.836611 10.813777 -1078.453 -1067.6392 - 49800 4.98 0.076456829 951.10385 334.29845 -18.839995 10.759655 -1078.3989 -1067.6392 - 49850 4.985 0.076456797 968.57767 333.00568 -18.84792 10.718046 -1078.3573 -1067.6392 - 49900 4.99 0.076456886 973.40031 332.98155 -18.860429 10.71727 -1078.3565 -1067.6392 - 49950 4.995 0.076456914 964.32242 335.13156 -18.853933 10.786469 -1078.4257 -1067.6392 - 50000 5 0.076456921 972.52311 340.63067 -18.841947 10.963463 -1078.6027 -1067.6392 -Loop time of 90.4316 on 1 procs for 50000 steps with 250 atoms - -Performance: 4.777 ns/day, 5.024 hours/ns, 552.904 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 37.302 | 37.302 | 37.302 | 0.0 | 41.25 -Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 0.43 -Comm | 0.7718 | 0.7718 | 0.7718 | 0.0 | 0.85 -Output | 15.35 | 15.35 | 15.35 | 0.0 | 16.97 -Modify | 36.465 | 36.465 | 36.465 | 0.0 | 40.32 -Other | | 0.1579 | | | 0.17 - -Nlocal: 250 ave 250 max 250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1327 ave 1327 max 1327 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 -FullNghs: 15494 ave 15494 max 15494 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15494 -Ave neighs/atom = 61.976 -Neighbor list builds = 614 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:30 diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 b/examples/SPIN/iron/log.11May18.spin.iron.g++.4 deleted file mode 100644 index 1467f8e2c5..0000000000 --- a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 +++ /dev/null @@ -1,1115 +0,0 @@ -LAMMPS (11 May 2018) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 250 atoms - Time spent = 0.00023818 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 - 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392 - 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392 - 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392 - 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392 - 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392 - 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392 - 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392 - 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392 - 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392 - 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392 - 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392 - 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392 - 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392 - 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392 - 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392 - 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392 - 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392 - 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392 - 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392 - 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392 - 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392 - 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392 - 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392 - 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392 - 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392 - 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392 - 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392 - 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392 - 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392 - 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392 - 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392 - 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392 - 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392 - 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392 - 1750 0.175 0.076457272 4520.5577 66.677964 -1.6742729 2.146082 -1069.7853 -1067.6392 - 1800 0.18 0.076457253 4659.9114 70.277293 -1.7021557 2.2619292 -1069.9012 -1067.6392 - 1850 0.185 0.076457257 4734.1597 72.135028 -1.7307798 2.3217219 -1069.961 -1067.6392 - 1900 0.19 0.076457279 4632.2637 71.873382 -1.7598165 2.3133006 -1069.9525 -1067.6392 - 1950 0.195 0.076457276 4496.6621 69.52131 -1.7866398 2.2375973 -1069.8768 -1067.6392 - 2000 0.2 0.076457276 4507.4594 65.61098 -1.8106776 2.1117403 -1069.751 -1067.6392 - 2050 0.205 0.076457288 4652.9279 61.016261 -1.8317479 1.9638557 -1069.6031 -1067.6392 - 2100 0.21 0.076457307 4738.4188 56.745795 -1.8489776 1.8264074 -1069.4656 -1067.6392 - 2150 0.215 0.076457279 4643.423 53.837376 -1.8647516 1.7327977 -1069.372 -1067.6392 - 2200 0.22 0.076457215 4517.9871 53.044053 -1.8828305 1.707264 -1069.3465 -1067.6392 - 2250 0.225 0.07645717 4436.4399 54.521839 -1.9038753 1.7548277 -1069.3941 -1067.6392 - 2300 0.23 0.076457132 4318.8261 57.895634 -1.9276454 1.8634159 -1069.5026 -1067.6392 - 2350 0.235 0.076457114 4148.8616 62.484473 -1.9559372 2.0111113 -1069.6503 -1067.6392 - 2400 0.24 0.076457144 4014.8498 67.404243 -1.9902034 2.1694579 -1069.8087 -1067.6392 - 2450 0.245 0.076457189 4004.017 71.654167 -2.0278558 2.306245 -1069.9455 -1067.6392 - 2500 0.25 0.076457202 4109.5497 74.379393 -2.0629968 2.3939585 -1070.0332 -1067.6392 - 2550 0.255 0.076457205 4251.6933 75.255112 -2.0918484 2.4221442 -1070.0614 -1067.6392 - 2600 0.26 0.076457208 4320.6876 74.700611 -2.1169691 2.4042972 -1070.0435 -1067.6392 - 2650 0.265 0.076457197 4297.5527 73.627823 -2.143 2.3697686 -1070.009 -1067.6392 - 2700 0.27 0.076457213 4198.4852 72.957211 -2.1702374 2.3481845 -1069.9874 -1067.6392 - 2750 0.275 0.076457256 4019.2384 73.353574 -2.1967187 2.3609417 -1070.0002 -1067.6392 - 2800 0.28 0.076457288 3867.2492 75.083781 -2.2227117 2.4166298 -1070.0559 -1067.6392 - 2850 0.285 0.076457302 3879.8471 77.82546 -2.2488766 2.5048728 -1070.1441 -1067.6392 - 2900 0.29 0.076457321 4003.8986 80.741745 -2.2742584 2.5987357 -1070.238 -1067.6392 - 2950 0.295 0.076457347 4026.6754 82.934399 -2.3001834 2.669308 -1070.3085 -1067.6392 - 3000 0.3 0.076457334 3857.2183 83.701738 -2.3291113 2.6940054 -1070.3332 -1067.6392 - 3050 0.305 0.076457295 3640.7581 82.615991 -2.3614721 2.6590598 -1070.2983 -1067.6392 - 3100 0.31 0.07645725 3489.102 79.573679 -2.3943974 2.5611406 -1070.2004 -1067.6392 - 3150 0.315 0.076457232 3396.4301 74.896125 -2.4236621 2.4105899 -1070.0498 -1067.6392 - 3200 0.32 0.076457259 3378.11 69.450128 -2.4483292 2.2353063 -1069.8745 -1067.6392 - 3250 0.325 0.076457289 3463.7734 64.542714 -2.4729224 2.0773573 -1069.7166 -1067.6392 - 3300 0.33 0.076457318 3637.4971 61.346221 -2.500303 1.9744757 -1069.6137 -1067.6392 - 3350 0.335 0.076457361 3833.5389 60.346704 -2.5252732 1.9423055 -1069.5815 -1067.6392 - 3400 0.34 0.076457387 3965.2081 61.464125 -2.5426842 1.9782706 -1069.6175 -1067.6392 - 3450 0.345 0.076457375 3976.7956 64.41797 -2.5565409 2.0733424 -1069.7126 -1067.6392 - 3500 0.35 0.076457371 3862.8334 68.714547 -2.5743062 2.211631 -1069.8509 -1067.6392 - 3550 0.355 0.076457375 3697.284 73.534942 -2.5974674 2.3667792 -1070.006 -1067.6392 - 3600 0.36 0.076457362 3575.9012 77.902682 -2.6209385 2.5073583 -1070.1466 -1067.6392 - 3650 0.365 0.076457345 3550.0667 81.043684 -2.6394846 2.6084539 -1070.2477 -1067.6392 - 3700 0.37 0.076457309 3535.0981 82.730976 -2.65464 2.6627607 -1070.302 -1067.6392 - 3750 0.375 0.076457309 3444.1795 83.322515 -2.6736085 2.6817998 -1070.321 -1067.6392 - 3800 0.38 0.076457348 3323.7191 83.436143 -2.7008525 2.685457 -1070.3247 -1067.6392 - 3850 0.385 0.076457368 3252.5404 83.62535 -2.7353937 2.6915468 -1070.3308 -1067.6392 - 3900 0.39 0.076457344 3219.5349 84.088597 -2.7722909 2.7064568 -1070.3457 -1067.6392 - 3950 0.395 0.076457316 3210.4164 84.636475 -2.8060651 2.7240906 -1070.3633 -1067.6392 - 4000 0.4 0.076457319 3223.9708 85.042888 -2.8352998 2.7371713 -1070.3764 -1067.6392 - 4050 0.405 0.076457335 3232.7108 85.266853 -2.8607963 2.7443798 -1070.3836 -1067.6392 - 4100 0.41 0.076457314 3206.1428 85.444074 -2.8837721 2.7500838 -1070.3893 -1067.6392 - 4150 0.415 0.076457325 3146.4589 85.771643 -2.9074131 2.7606269 -1070.3999 -1067.6392 - 4200 0.42 0.076457395 3092.6283 86.24875 -2.9341331 2.775983 -1070.4152 -1067.6392 - 4250 0.425 0.07645742 3103.0319 86.563557 -2.9622203 2.7861153 -1070.4253 -1067.6392 - 4300 0.43 0.076457425 3116.9053 86.320099 -2.9880208 2.7782794 -1070.4175 -1067.6392 - 4350 0.435 0.076457427 3061.2259 85.306966 -3.0085539 2.7456709 -1070.3849 -1067.6392 - 4400 0.44 0.076457432 3033.5229 83.703441 -3.0243431 2.6940602 -1070.3333 -1067.6392 - 4450 0.445 0.076457411 3042.5167 82.058057 -3.0397518 2.6411023 -1070.2803 -1067.6392 - 4500 0.45 0.076457387 2994.5161 81.002427 -3.0597817 2.607126 -1070.2464 -1067.6392 - 4550 0.455 0.076457413 2868.381 80.936403 -3.086593 2.605001 -1070.2442 -1067.6392 - 4600 0.46 0.076457454 2716.5128 81.904984 -3.1192161 2.6361755 -1070.2754 -1067.6392 - 4650 0.465 0.076457402 2628.691 83.537981 -3.1529675 2.6887347 -1070.328 -1067.6392 - 4700 0.47 0.076457327 2609.7253 85.196185 -3.1819342 2.7421053 -1070.3813 -1067.6392 - 4750 0.475 0.076457328 2604.4797 86.479192 -3.2088497 2.7833999 -1070.4226 -1067.6392 - 4800 0.48 0.076457385 2610.7583 87.294321 -3.242028 2.8096355 -1070.4489 -1067.6392 - 4850 0.485 0.076457398 2649.7853 87.477655 -3.2810534 2.8155362 -1070.4548 -1067.6392 - 4900 0.49 0.076457371 2678.8351 86.820207 -3.3154833 2.7943757 -1070.4336 -1067.6392 - 4950 0.495 0.076457344 2687.9239 85.543066 -3.3381845 2.75327 -1070.3925 -1067.6392 - 5000 0.5 0.076457351 2720.6587 84.363474 -3.3508261 2.7153039 -1070.3545 -1067.6392 - 5050 0.505 0.076457408 2755.8291 84.030245 -3.3582878 2.7045787 -1070.3438 -1067.6392 - 5100 0.51 0.076457454 2753.2313 84.932962 -3.3648805 2.7336333 -1070.3729 -1067.6392 - 5150 0.515 0.076457453 2706.7195 86.928397 -3.3711152 2.7978579 -1070.4371 -1067.6392 - 5200 0.52 0.076457474 2678.1769 89.583728 -3.3768576 2.8833218 -1070.5226 -1067.6392 - 5250 0.525 0.076457519 2699.6153 92.51484 -3.3860255 2.9776619 -1070.6169 -1067.6392 - 5300 0.53 0.076457531 2703.4089 95.385751 -3.4040809 3.0700644 -1070.7093 -1067.6392 - 5350 0.535 0.076457501 2642.6927 97.779641 -3.4335521 3.1471136 -1070.7863 -1067.6392 - 5400 0.54 0.076457502 2536.3506 99.093181 -3.4686217 3.1893909 -1070.8286 -1067.6392 - 5450 0.545 0.076457526 2496.939 98.768918 -3.4975315 3.1789543 -1070.8182 -1067.6392 - 5500 0.55 0.07645752 2590.2958 96.816602 -3.5146308 3.1161175 -1070.7554 -1067.6392 - 5550 0.555 0.07645751 2736.4682 93.934193 -3.5252273 3.0233449 -1070.6626 -1067.6392 - 5600 0.56 0.076457511 2852.5255 91.119522 -3.5395987 2.9327525 -1070.572 -1067.6392 - 5650 0.565 0.07645752 2911.6957 89.034641 -3.5601373 2.865649 -1070.5049 -1067.6392 - 5700 0.57 0.076457504 2872.1072 87.822315 -3.578603 2.8266294 -1070.4659 -1067.6392 - 5750 0.575 0.076457514 2742.4368 87.594069 -3.5903293 2.8192831 -1070.4585 -1067.6392 - 5800 0.58 0.076457541 2620.8057 88.56771 -3.5997032 2.8506205 -1070.4899 -1067.6392 - 5850 0.585 0.076457558 2577.6654 90.685493 -3.6121768 2.918783 -1070.558 -1067.6392 - 5900 0.59 0.076457556 2603.2357 93.377822 -3.6265072 3.0054377 -1070.6447 -1067.6392 - 5950 0.595 0.076457545 2622.1452 95.785548 -3.6355062 3.0829322 -1070.7222 -1067.6392 - 6000 0.6 0.076457592 2584.5081 97.370124 -3.6379266 3.133933 -1070.7732 -1067.6392 - 6050 0.605 0.076457628 2511.2974 98.197855 -3.6436111 3.1605742 -1070.7998 -1067.6392 - 6100 0.61 0.076457605 2460.1929 98.607339 -3.6641341 3.1737537 -1070.813 -1067.6392 - 6150 0.615 0.076457552 2425.1563 98.77721 -3.7023511 3.1792212 -1070.8185 -1067.6392 - 6200 0.62 0.076457529 2378.8547 98.671042 -3.7529171 3.1758041 -1070.815 -1067.6392 - 6250 0.625 0.076457536 2373.6127 98.176109 -3.8075656 3.1598743 -1070.7991 -1067.6392 - 6300 0.63 0.076457584 2457.9835 97.287991 -3.8600042 3.1312895 -1070.7705 -1067.6392 - 6350 0.635 0.076457603 2571.5799 96.270875 -3.9092353 3.0985528 -1070.7378 -1067.6392 - 6400 0.64 0.076457558 2610.0081 95.435983 -3.9541076 3.0716812 -1070.7109 -1067.6392 - 6450 0.645 0.076457543 2587.7565 94.898723 -3.9898259 3.054389 -1070.6936 -1067.6392 - 6500 0.65 0.076457571 2592.6987 94.73176 -4.0156724 3.0490152 -1070.6882 -1067.6392 - 6550 0.655 0.076457601 2601.6462 95.026393 -4.0381259 3.0584982 -1070.6977 -1067.6392 - 6600 0.66 0.076457634 2566.7039 95.637128 -4.0616088 3.0781552 -1070.7174 -1067.6392 - 6650 0.665 0.076457648 2514.9262 96.272229 -4.0866885 3.0985964 -1070.7378 -1067.6392 - 6700 0.67 0.076457667 2469.8505 96.811573 -4.1148394 3.1159556 -1070.7552 -1067.6392 - 6750 0.675 0.076457679 2455.7259 97.232643 -4.1435989 3.1295081 -1070.7687 -1067.6392 - 6800 0.68 0.076457673 2468.7089 97.598131 -4.1658056 3.1412716 -1070.7805 -1067.6392 - 6850 0.685 0.076457641 2449.9304 98.364281 -4.1815157 3.1659307 -1070.8052 -1067.6392 - 6900 0.69 0.076457591 2353.8798 100.13599 -4.1974942 3.2229545 -1070.8622 -1067.6392 - 6950 0.695 0.076457574 2209.8271 103.01376 -4.2144962 3.3155778 -1070.9548 -1067.6392 - 7000 0.7 0.07645757 2076.4986 106.68059 -4.2313568 3.4335975 -1071.0728 -1067.6392 - 7050 0.705 0.076457532 2018.5403 110.71749 -4.2520079 3.5635282 -1071.2028 -1067.6392 - 7100 0.71 0.076457492 2065.9887 114.55487 -4.281219 3.6870374 -1071.3263 -1067.6392 - 7150 0.715 0.07645748 2155.5459 117.3116 -4.3158586 3.7757647 -1071.415 -1067.6392 - 7200 0.72 0.076457494 2209.3453 118.11442 -4.3476298 3.8016043 -1071.4408 -1067.6392 - 7250 0.725 0.076457549 2217.3813 116.73458 -4.3751538 3.757193 -1071.3964 -1067.6392 - 7300 0.73 0.076457599 2194.6993 113.55369 -4.4007611 3.6548138 -1071.294 -1067.6392 - 7350 0.735 0.07645757 2162.8509 109.25439 -4.4239789 3.5164373 -1071.1557 -1067.6392 - 7400 0.74 0.076457504 2179.0418 104.7754 -4.4453985 3.3722777 -1071.0115 -1067.6392 - 7450 0.745 0.076457518 2259.2856 101.07787 -4.4663409 3.2532696 -1070.8925 -1067.6392 - 7500 0.75 0.076457572 2343.5535 98.882501 -4.4873841 3.1826101 -1070.8218 -1067.6392 - 7550 0.755 0.076457589 2398.2908 98.45877 -4.5060042 3.1689719 -1070.8082 -1067.6392 - 7600 0.76 0.076457555 2420.4319 99.704417 -4.5200225 3.209064 -1070.8483 -1067.6392 - 7650 0.765 0.076457552 2411.7072 102.42806 -4.5350873 3.2967265 -1070.936 -1067.6392 - 7700 0.77 0.076457571 2387.7867 106.24775 -4.5597359 3.4196662 -1071.0589 -1067.6392 - 7750 0.775 0.076457574 2378.614 110.33425 -4.5954327 3.5511934 -1071.1904 -1067.6392 - 7800 0.78 0.076457546 2386.339 113.47426 -4.6333762 3.6522573 -1071.2915 -1067.6392 - 7850 0.785 0.076457584 2373.6185 114.65304 -4.6634531 3.6901971 -1071.3294 -1067.6392 - 7900 0.79 0.076457607 2346.7767 113.53184 -4.6813286 3.6541104 -1071.2933 -1067.6392 - 7950 0.795 0.076457576 2325.1204 110.53074 -4.6884073 3.5575175 -1071.1968 -1067.6392 - 8000 0.8 0.076457577 2299.9447 106.81524 -4.6940716 3.4379313 -1071.0772 -1067.6392 - 8050 0.805 0.076457592 2281.6434 103.78514 -4.7080773 3.3404052 -1070.9796 -1067.6392 - 8100 0.81 0.076457595 2279.2037 102.50084 -4.7334489 3.2990691 -1070.9383 -1067.6392 - 8150 0.815 0.076457635 2249.7793 103.47522 -4.7690042 3.3304303 -1070.9697 -1067.6392 - 8200 0.82 0.076457642 2189.9745 106.45522 -4.8073957 3.426344 -1071.0656 -1067.6392 - 8250 0.825 0.076457606 2149.0282 110.6545 -4.8397042 3.5615011 -1071.2007 -1067.6392 - 8300 0.83 0.076457542 2135.0181 115.25463 -4.8644908 3.7095598 -1071.3488 -1067.6392 - 8350 0.835 0.076457496 2133.8536 119.41482 -4.8843171 3.8434585 -1071.4827 -1067.6392 - 8400 0.84 0.076457518 2133.1467 122.18695 -4.8996144 3.932682 -1071.5719 -1067.6392 - 8450 0.845 0.076457578 2134.2861 123.01595 -4.9155444 3.9593637 -1071.5986 -1067.6392 - 8500 0.85 0.076457574 2141.613 121.9466 -4.9391276 3.9249459 -1071.5642 -1067.6392 - 8550 0.855 0.076457587 2138.9082 119.39807 -4.9693983 3.8429195 -1071.4822 -1067.6392 - 8600 0.86 0.076457616 2068.0673 116.09276 -5.000552 3.7365357 -1071.3758 -1067.6392 - 8650 0.865 0.076457587 1952.0961 112.98671 -5.0303107 3.6365649 -1071.2758 -1067.6392 - 8700 0.87 0.076457563 1866.7421 110.99219 -5.0605853 3.5723697 -1071.2116 -1067.6392 - 8750 0.875 0.07645759 1830.3031 110.63824 -5.0918767 3.5609778 -1071.2002 -1067.6392 - 8800 0.88 0.076457593 1839.3749 111.91657 -5.1197801 3.6021218 -1071.2414 -1067.6392 - 8850 0.885 0.07645757 1836.93 114.56856 -5.1423719 3.687478 -1071.3267 -1067.6392 - 8900 0.89 0.076457579 1795.2859 118.25516 -5.1643112 3.8061342 -1071.4454 -1067.6392 - 8950 0.895 0.076457614 1766.8498 122.31379 -5.1895303 3.9367641 -1071.576 -1067.6392 - 9000 0.9 0.076457668 1777.4862 125.80875 -5.2189311 4.0492522 -1071.6885 -1067.6392 - 9050 0.905 0.076457701 1778.9988 127.84202 -5.250791 4.1146947 -1071.7539 -1067.6392 - 9100 0.91 0.076457703 1756.3985 127.83199 -5.2809641 4.1143719 -1071.7536 -1067.6392 - 9150 0.915 0.076457636 1750.7698 125.64781 -5.3037451 4.0440723 -1071.6833 -1067.6392 - 9200 0.92 0.076457553 1795.5785 121.64446 -5.3145968 3.9152214 -1071.5545 -1067.6392 - 9250 0.925 0.076457546 1884.6389 116.77819 -5.317446 3.7585968 -1071.3978 -1067.6392 - 9300 0.93 0.076457575 1961.0059 112.44866 -5.3248028 3.6192473 -1071.2585 -1067.6392 - 9350 0.935 0.076457586 1988.8357 109.85485 -5.3452949 3.5357635 -1071.175 -1067.6392 - 9400 0.94 0.076457583 1972.3793 109.57616 -5.3783713 3.5267939 -1071.166 -1067.6392 - 9450 0.945 0.076457572 1948.7911 111.48324 -5.4161951 3.5881745 -1071.2274 -1067.6392 - 9500 0.95 0.076457563 1922.5709 114.9318 -5.4492314 3.6991693 -1071.3384 -1067.6392 - 9550 0.955 0.076457545 1887.2071 119.14996 -5.473804 3.8349339 -1071.4742 -1067.6392 - 9600 0.96 0.076457569 1854.7259 123.36854 -5.4904613 3.9707121 -1071.6099 -1067.6392 - 9650 0.965 0.076457622 1827.4781 126.8424 -5.4992845 4.0825212 -1071.7218 -1067.6392 - 9700 0.97 0.076457643 1811.2431 129.09763 -5.503264 4.1551074 -1071.7943 -1067.6392 - 9750 0.975 0.076457625 1802.4995 130.06103 -5.5091498 4.1861153 -1071.8253 -1067.6392 - 9800 0.98 0.076457569 1802.206 129.93881 -5.5226464 4.1821816 -1071.8214 -1067.6392 - 9850 0.985 0.076457512 1815.5438 128.98667 -5.542848 4.1515359 -1071.7908 -1067.6392 - 9900 0.99 0.076457501 1820.5473 127.45475 -5.5621249 4.1022301 -1071.7415 -1067.6392 - 9950 0.995 0.076457538 1816.8204 125.90549 -5.5773991 4.0523658 -1071.6916 -1067.6392 - 10000 1 0.076457537 1784.5276 125.28779 -5.5974427 4.0324847 -1071.6717 -1067.6392 - 10050 1.005 0.076457529 1720.376 126.28509 -5.6322599 4.0645836 -1071.7038 -1067.6392 - 10100 1.01 0.076457551 1689.9106 128.66253 -5.6814138 4.1411033 -1071.7803 -1067.6392 - 10150 1.015 0.076457539 1713.0249 131.40846 -5.7369528 4.2294833 -1071.8687 -1067.6392 - 10200 1.02 0.076457489 1743.8221 133.3229 -5.789472 4.2911009 -1071.9303 -1067.6392 - 10250 1.025 0.076457427 1770.5405 133.47365 -5.8284105 4.2959531 -1071.9352 -1067.6392 - 10300 1.03 0.076457402 1784.3689 131.77123 -5.852419 4.2411593 -1071.8804 -1067.6392 - 10350 1.035 0.076457432 1759.9766 128.82223 -5.8669372 4.1462436 -1071.7855 -1067.6392 - 10400 1.04 0.076457457 1756.0701 125.3228 -5.8723914 4.0336114 -1071.6728 -1067.6392 - 10450 1.045 0.076457431 1796.2676 122.12283 -5.8711897 3.930618 -1071.5698 -1067.6392 - 10500 1.05 0.076457363 1832.5849 120.24945 -5.8728862 3.870322 -1071.5096 -1067.6392 - 10550 1.055 0.076457315 1825.9591 120.26647 -5.8808515 3.8708698 -1071.5101 -1067.6392 - 10600 1.06 0.076457322 1783.5912 121.98369 -5.8879416 3.9261399 -1071.5654 -1067.6392 - 10650 1.065 0.07645737 1765.4445 124.88567 -5.8906657 4.0195423 -1071.6588 -1067.6392 - 10700 1.07 0.076457449 1789.2376 128.29349 -5.8943984 4.1292256 -1071.7685 -1067.6392 - 10750 1.075 0.076457481 1818.6141 131.12076 -5.9023895 4.2202233 -1071.8595 -1067.6392 - 10800 1.08 0.076457417 1821.6989 132.13157 -5.9106221 4.2527572 -1071.892 -1067.6392 - 10850 1.085 0.076457331 1835.7675 130.83646 -5.9174483 4.2110729 -1071.8503 -1067.6392 - 10900 1.09 0.076457313 1863.9325 127.86582 -5.9253528 4.1154608 -1071.7547 -1067.6392 - 10950 1.095 0.076457328 1879.7524 124.69175 -5.9376375 4.0133007 -1071.6525 -1067.6392 - 11000 1.1 0.07645735 1877.2445 122.96147 -5.9563654 3.9576103 -1071.5968 -1067.6392 - 11050 1.105 0.076457334 1853.502 123.73028 -5.9816201 3.9823552 -1071.6216 -1067.6392 - 11100 1.11 0.076457299 1840.4 127.02072 -6.0118687 4.0882605 -1071.7275 -1067.6392 - 11150 1.115 0.076457349 1868.0417 131.88474 -6.0432323 4.2448126 -1071.884 -1067.6392 - 11200 1.12 0.076457425 1906.0826 137.04774 -6.0742843 4.4109879 -1072.0502 -1067.6392 - 11250 1.125 0.076457409 1916.8851 141.44887 -6.1055084 4.5526417 -1072.1919 -1067.6392 - 11300 1.13 0.076457315 1929.063 144.55599 -6.1379843 4.6526467 -1072.2919 -1067.6392 - 11350 1.135 0.07645728 1963.9888 146.27645 -6.1715945 4.7080209 -1072.3473 -1067.6392 - 11400 1.14 0.076457317 2003.9719 146.52242 -6.201081 4.7159377 -1072.3552 -1067.6392 - 11450 1.145 0.076457337 2032.7751 145.14866 -6.2190123 4.6717222 -1072.311 -1067.6392 - 11500 1.15 0.076457346 2007.3165 142.48643 -6.228223 4.5860364 -1072.2253 -1067.6392 - 11550 1.155 0.076457364 1930.307 139.42166 -6.2424032 4.4873945 -1072.1266 -1067.6392 - 11600 1.16 0.076457384 1815.1751 136.55133 -6.2668555 4.3950107 -1072.0342 -1067.6392 - 11650 1.165 0.076457374 1692.3408 134.02582 -6.2982889 4.3137251 -1071.953 -1067.6392 - 11700 1.17 0.076457362 1632.1328 131.95661 -6.333283 4.2471259 -1071.8864 -1067.6392 - 11750 1.175 0.07645735 1668.5268 130.40398 -6.3655085 4.1971534 -1071.8364 -1067.6392 - 11800 1.18 0.076457303 1739.9788 129.31098 -6.3892439 4.1619742 -1071.8012 -1067.6392 - 11850 1.185 0.076457253 1807.7337 128.65584 -6.4083517 4.1408881 -1071.7801 -1067.6392 - 11900 1.19 0.0764573 1826.428 128.39557 -6.4305339 4.1325111 -1071.7717 -1067.6392 - 11950 1.195 0.076457354 1740.376 128.35778 -6.456201 4.1312949 -1071.7705 -1067.6392 - 12000 1.2 0.076457321 1628.3377 128.64127 -6.4864265 4.1404191 -1071.7797 -1067.6392 - 12050 1.205 0.076457228 1610.9113 129.62765 -6.5236327 4.1721667 -1071.8114 -1067.6392 - 12100 1.21 0.07645719 1647.6711 131.56179 -6.5624185 4.2344183 -1071.8736 -1067.6392 - 12150 1.215 0.076457244 1667.2405 134.45387 -6.593096 4.327502 -1071.9667 -1067.6392 - 12200 1.22 0.076457281 1650.0369 138.29884 -6.6148053 4.4512554 -1072.0905 -1067.6392 - 12250 1.225 0.076457269 1610.0214 142.96914 -6.6359085 4.6015728 -1072.2408 -1067.6392 - 12300 1.23 0.076457261 1594.6496 147.74828 -6.6580315 4.755393 -1072.3946 -1067.6392 - 12350 1.235 0.076457238 1609.8485 151.54432 -6.6730075 4.8775714 -1072.5168 -1067.6392 - 12400 1.24 0.076457201 1649.4384 153.78009 -6.6795567 4.9495317 -1072.5888 -1067.6392 - 12450 1.245 0.076457189 1676.2248 154.4468 -6.6837801 4.9709901 -1072.6102 -1067.6392 - 12500 1.25 0.076457239 1670.814 153.58107 -6.6881901 4.9431258 -1072.5824 -1067.6392 - 12550 1.255 0.076457285 1649.8854 151.2045 -6.6908201 4.8666342 -1072.5059 -1067.6392 - 12600 1.26 0.076457284 1650.7306 147.66332 -6.6919133 4.7526585 -1072.3919 -1067.6392 - 12650 1.265 0.076457189 1716.8308 143.58784 -6.6915867 4.6214861 -1072.2607 -1067.6392 - 12700 1.27 0.076457085 1831.8331 139.80608 -6.6912135 4.4997672 -1072.139 -1067.6392 - 12750 1.275 0.076457143 1914.1068 137.09279 -6.6943577 4.4124378 -1072.0517 -1067.6392 - 12800 1.28 0.076457209 1952.4216 135.78967 -6.7027456 4.370496 -1072.0097 -1067.6392 - 12850 1.285 0.076457218 1975.0105 135.8441 -6.71489 4.3722479 -1072.0115 -1067.6392 - 12900 1.29 0.076457295 1973.6709 137.16928 -6.7284709 4.4148997 -1072.0541 -1067.6392 - 12950 1.295 0.076457414 1949.6975 139.70897 -6.7419581 4.4966417 -1072.1359 -1067.6392 - 13000 1.3 0.076457467 1910.5263 143.0515 -6.7515077 4.6042234 -1072.2435 -1067.6392 - 13050 1.305 0.076457461 1863.8288 146.61488 -6.7594325 4.7189138 -1072.3581 -1067.6392 - 13100 1.31 0.07645739 1808.6316 149.91966 -6.7746805 4.8252807 -1072.4645 -1067.6392 - 13150 1.315 0.07645729 1782.3809 152.39881 -6.7984035 4.9050739 -1072.5443 -1067.6392 - 13200 1.32 0.076457252 1781.5232 153.48161 -6.8240019 4.9399248 -1072.5792 -1067.6392 - 13250 1.325 0.07645725 1763.5272 152.93985 -6.8501794 4.9224879 -1072.5617 -1067.6392 - 13300 1.33 0.076457252 1710.4946 150.83438 -6.8814293 4.8547215 -1072.494 -1067.6392 - 13350 1.335 0.076457258 1644.7486 147.30722 -6.9178941 4.7411971 -1072.3804 -1067.6392 - 13400 1.34 0.076457331 1605.6165 142.74866 -6.9539225 4.5944763 -1072.2337 -1067.6392 - 13450 1.345 0.076457403 1581.6983 137.98535 -6.9831256 4.4411657 -1072.0804 -1067.6392 - 13500 1.35 0.076457367 1564.3505 134.11939 -7.0019808 4.3167366 -1071.956 -1067.6392 - 13550 1.355 0.076457301 1574.5107 132.21611 -7.0146772 4.2554781 -1071.8947 -1067.6392 - 13600 1.36 0.076457257 1611.9755 132.80504 -7.0296151 4.2744333 -1071.9137 -1067.6392 - 13650 1.365 0.076457201 1640.7113 135.56674 -7.0513962 4.3633208 -1072.0026 -1067.6392 - 13700 1.37 0.076457189 1654.0361 139.6012 -7.0805562 4.4931729 -1072.1324 -1067.6392 - 13750 1.375 0.076457229 1678.441 143.86647 -7.1124767 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-1078.6033 -1067.6392 - 47900 4.79 0.076457362 944.82928 342.0923 -18.497904 11.010506 -1078.6497 -1067.6392 - 47950 4.795 0.076457403 948.97835 339.9758 -18.525445 10.942385 -1078.5816 -1067.6392 - 48000 4.8 0.076457478 949.55048 335.14347 -18.544304 10.786853 -1078.4261 -1067.6392 - 48050 4.805 0.076457492 934.49484 329.4616 -18.547259 10.603977 -1078.2432 -1067.6392 - 48100 4.81 0.076457483 906.2488 325.50663 -18.537762 10.476683 -1078.1159 -1067.6392 - 48150 4.815 0.076457537 907.61196 324.83016 -18.527959 10.454911 -1078.0941 -1067.6392 - 48200 4.82 0.076457521 928.41301 327.05163 -18.532299 10.526411 -1078.1656 -1067.6392 - 48250 4.825 0.076457453 941.11541 331.5379 -18.558254 10.670805 -1078.31 -1067.6392 - 48300 4.83 0.07645744 943.62955 337.63093 -18.594136 10.866914 -1078.5061 -1067.6392 - 48350 4.835 0.076457431 950.73848 343.5387 -18.62029 11.05706 -1078.6963 -1067.6392 - 48400 4.84 0.076457508 977.05827 347.46226 -18.634634 11.183342 -1078.8226 -1067.6392 - 48450 4.845 0.076457572 985.51176 349.38288 -18.652405 11.245159 -1078.8844 -1067.6392 - 48500 4.85 0.0764575 966.51991 350.00883 -18.680976 11.265306 -1078.9045 -1067.6392 - 48550 4.855 0.076457449 952.81522 348.84984 -18.705088 11.228003 -1078.8672 -1067.6392 - 48600 4.86 0.07645757 956.4504 345.07299 -18.706134 11.106442 -1078.7457 -1067.6392 - 48650 4.865 0.076457648 962.27213 339.6091 -18.687227 10.930583 -1078.5698 -1067.6392 - 48700 4.87 0.076457531 951.28586 335.48047 -18.675207 10.797699 -1078.4369 -1067.6392 - 48750 4.875 0.076457622 939.27346 335.37698 -18.691822 10.794368 -1078.4336 -1067.6392 - 48800 4.88 0.07645763 929.93644 338.62392 -18.723472 10.898874 -1078.5381 -1067.6392 - 48850 4.885 0.07645746 927.0018 341.61788 -18.739309 10.995236 -1078.6345 -1067.6392 - 48900 4.89 0.076457454 933.2133 341.45716 -18.734537 10.990064 -1078.6293 -1067.6392 - 48950 4.895 0.076457525 927.17347 338.03446 -18.732333 10.879901 -1078.5191 -1067.6392 - 49000 4.9 0.076457565 934.00454 333.29208 -18.749493 10.727264 -1078.3665 -1067.6392 - 49050 4.905 0.076457546 946.42674 329.88244 -18.783172 10.617522 -1078.2568 -1067.6392 - 49100 4.91 0.076457456 953.85036 329.62056 -18.816988 10.609094 -1078.2483 -1067.6392 - 49150 4.915 0.076457497 981.62511 332.41677 -18.829947 10.699092 -1078.3383 -1067.6392 - 49200 4.92 0.076457502 1010.935 336.90702 -18.819016 10.843614 -1078.4828 -1067.6392 - 49250 4.925 0.076457418 1025.5157 341.57069 -18.807495 10.993718 -1078.6329 -1067.6392 - 49300 4.93 0.076457502 1027.8193 344.89678 -18.811783 11.100771 -1078.74 -1067.6392 - 49350 4.935 0.076457543 1020.505 345.48293 -18.816811 11.119636 -1078.7589 -1067.6392 - 49400 4.94 0.076457478 1016.2039 342.92093 -18.803277 11.037176 -1078.6764 -1067.6392 - 49450 4.945 0.07645749 1018.2955 337.76884 -18.778837 10.871352 -1078.5106 -1067.6392 - 49500 4.95 0.07645759 1012.1553 330.63853 -18.761954 10.641858 -1078.2811 -1067.6392 - 49550 4.955 0.076457651 985.5222 322.69351 -18.765732 10.386141 -1078.0254 -1067.6392 - 49600 4.96 0.076457607 966.22788 316.25074 -18.798665 10.178775 -1077.818 -1067.6392 - 49650 4.965 0.076457494 961.04675 313.18195 -18.839015 10.080004 -1077.7192 -1067.6392 - 49700 4.97 0.076457431 960.65868 314.4735 -18.863274 10.121574 -1077.7608 -1067.6392 - 49750 4.975 0.076457515 966.54445 320.68235 -18.880959 10.32141 -1077.9606 -1067.6392 - 49800 4.98 0.076457498 965.47876 331.30789 -18.90627 10.663401 -1078.3026 -1067.6392 - 49850 4.985 0.076457382 964.05595 343.93887 -18.938996 11.069939 -1078.7092 -1067.6392 - 49900 4.99 0.076457357 944.93024 354.89734 -18.970612 11.422646 -1079.0619 -1067.6392 - 49950 4.995 0.076457532 918.77322 361.48317 -18.987516 11.634616 -1079.2739 -1067.6392 - 50000 5 0.07645762 900.51128 363.08297 -18.994661 11.686107 -1079.3253 -1067.6392 -Loop time of 52.5523 on 4 procs for 50000 steps with 250 atoms - -Performance: 8.220 ns/day, 2.920 hours/ns, 951.434 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 10.242 | 10.478 | 10.799 | 6.3 | 19.94 -Neigh | 0.10368 | 0.10776 | 0.11329 | 1.1 | 0.21 -Comm | 2.4492 | 2.7097 | 2.8852 | 11.0 | 5.16 -Output | 5.5737 | 5.9107 | 6.2742 | 11.8 | 11.25 -Modify | 32.833 | 33.256 | 33.661 | 5.2 | 63.28 -Other | | 0.09063 | | | 0.17 - -Nlocal: 62.5 ave 66 max 57 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 772 ave 785 max 755 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 1931 ave 2025 max 1751 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -FullNghs: 3862 ave 4082 max 3518 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 15448 -Ave neighs/atom = 61.792 -Neighbor list builds = 614 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:52 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 new file mode 100644 index 0000000000..f02c43e28c --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 @@ -0,0 +1,1117 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00074935 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 50000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 + 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392 + 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392 + 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392 + 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392 + 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392 + 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392 + 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392 + 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392 + 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392 + 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392 + 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392 + 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392 + 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392 + 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392 + 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392 + 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392 + 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392 + 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392 + 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392 + 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392 + 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392 + 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392 + 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392 + 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392 + 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392 + 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392 + 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392 + 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392 + 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392 + 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392 + 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392 + 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392 + 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392 + 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392 + 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392 + 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392 + 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392 + 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392 + 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392 + 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392 + 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392 + 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392 + 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392 + 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392 + 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392 + 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392 + 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392 + 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392 + 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392 + 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392 + 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392 + 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392 + 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392 + 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392 + 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392 + 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392 + 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392 + 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392 + 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392 + 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392 + 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392 + 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392 + 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-4.8602394 3.7794468 -1071.4187 -1067.6392 + 8350 0.835 0.076457128 2143.1741 120.76905 -4.8928022 3.8870456 -1071.5263 -1067.6392 + 8400 0.84 0.076457182 2096.2614 122.36127 -4.9132303 3.9382923 -1071.5775 -1067.6392 + 8450 0.845 0.076457199 2045.0508 121.81432 -4.9242986 3.9206885 -1071.5599 -1067.6392 + 8500 0.85 0.076457148 1988.55 119.39197 -4.9305717 3.8427231 -1071.482 -1067.6392 + 8550 0.855 0.076457089 1927.6698 115.82938 -4.9366606 3.7280586 -1071.3673 -1067.6392 + 8600 0.86 0.0764571 1904.9377 112.15467 -4.9485473 3.6097852 -1071.249 -1067.6392 + 8650 0.865 0.076457183 1942.1657 109.35829 -4.9712735 3.5197814 -1071.159 -1067.6392 + 8700 0.87 0.076457275 1995.7079 107.97044 -5.0032067 3.4751123 -1071.1143 -1067.6392 + 8750 0.875 0.076457274 2021.2979 107.91844 -5.0351272 3.4734386 -1071.1127 -1067.6392 + 8800 0.88 0.076457159 2019.7716 108.89001 -5.0595657 3.5047095 -1071.1439 -1067.6392 + 8850 0.885 0.076457056 1997.5026 110.65412 -5.0764543 3.5614886 -1071.2007 -1067.6392 + 8900 0.89 0.076457086 1958.2352 113.01816 -5.0898539 3.6375771 -1071.2768 -1067.6392 + 8950 0.895 0.076457184 1948.1688 115.69887 -5.1049282 3.723858 -1071.3631 -1067.6392 + 9000 0.9 0.076457251 1946.4034 118.2422 -5.125187 3.8057169 -1071.4449 -1067.6392 + 9050 0.905 0.076457271 1929.5103 120.07623 -5.1485984 3.8647467 -1071.504 -1067.6392 + 9100 0.91 0.076457223 1920.5823 120.83551 -5.1696144 3.8891848 -1071.5284 -1067.6392 + 9150 0.915 0.07645719 1947.9739 120.53164 -5.1820234 3.8794043 -1071.5186 -1067.6392 + 9200 0.92 0.076457191 2021.9322 119.4904 -5.1820769 3.8458913 -1071.4851 -1067.6392 + 9250 0.925 0.076457189 2120.5676 118.28073 -5.1733083 3.8069571 -1071.4462 -1067.6392 + 9300 0.93 0.076457202 2218.9759 117.51293 -5.1649043 3.7822448 -1071.4215 -1067.6392 + 9350 0.935 0.07645722 2256.6996 117.52636 -5.163384 3.7826772 -1071.4219 -1067.6392 + 9400 0.94 0.076457192 2219.8074 118.22843 -5.1666597 3.8052737 -1071.4445 -1067.6392 + 9450 0.945 0.076457133 2130.6686 119.30164 -5.1680994 3.8398158 -1071.479 -1067.6392 + 9500 0.95 0.076457125 2013.4271 120.65247 -5.1678977 3.8832933 -1071.5225 -1067.6392 + 9550 0.955 0.076457169 1923.3398 122.44923 -5.1747845 3.9411236 -1071.5804 -1067.6392 + 9600 0.96 0.076457205 1913.1904 124.48108 -5.1900088 4.0065202 -1071.6458 -1067.6392 + 9650 0.965 0.076457203 1960.3017 126.09586 -5.2054982 4.0584932 -1071.6977 -1067.6392 + 9700 0.97 0.0764572 1993.4886 126.91655 -5.2204458 4.0849076 -1071.7241 -1067.6392 + 9750 0.975 0.076457237 2016.3395 126.88895 -5.2391789 4.0840193 -1071.7233 -1067.6392 + 9800 0.98 0.076457278 2059.2841 125.9798 -5.2613642 4.0547577 -1071.694 -1067.6392 + 9850 0.985 0.076457268 2076.0892 124.30551 -5.2849423 4.0008692 -1071.6401 -1067.6392 + 9900 0.99 0.076457232 2054.9566 122.26397 -5.3097299 3.9351607 -1071.5744 -1067.6392 + 9950 0.995 0.076457211 2050.2277 120.49535 -5.3384666 3.8782362 -1071.5175 -1067.6392 + 10000 1 0.076457247 2069.6559 119.63397 -5.374562 3.8505122 -1071.4897 -1067.6392 + 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1801.2253 126.08926 -5.6408443 4.0582808 -1071.6975 -1067.6392 + 10650 1.065 0.076457276 1848.312 131.30844 -5.6585268 4.2262642 -1071.8655 -1067.6392 + 10700 1.07 0.076457228 1899.189 135.63605 -5.6833 4.3655515 -1072.0048 -1067.6392 + 10750 1.075 0.076457196 1933.4466 137.94816 -5.7116789 4.4399687 -1072.0792 -1067.6392 + 10800 1.08 0.076457209 1952.1407 137.53149 -5.7380474 4.4265577 -1072.0658 -1067.6392 + 10850 1.085 0.076457232 1956.2467 134.36784 -5.7597709 4.3247333 -1071.964 -1067.6392 + 10900 1.09 0.076457254 1935.3183 129.23046 -5.7778262 4.1593827 -1071.7986 -1067.6392 + 10950 1.095 0.07645725 1894.1382 123.56602 -5.7940915 3.9770683 -1071.6163 -1067.6392 + 11000 1.1 0.076457202 1869.9315 119.13104 -5.8115801 3.8343249 -1071.4736 -1067.6392 + 11050 1.105 0.076457157 1872.2105 117.1706 -5.8302554 3.7712266 -1071.4105 -1067.6392 + 11100 1.11 0.076457121 1910.0087 117.93509 -5.8479403 3.7958325 -1071.4351 -1067.6392 + 11150 1.115 0.076457111 1974.5822 120.8604 -5.8628947 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0.076456831 1009.8445 339.67355 -17.41311 10.932657 -1078.5719 -1067.6392 + 44150 4.415 0.076456785 1014.6601 330.05625 -17.436389 10.623116 -1078.2623 -1067.6392 + 44200 4.42 0.076456797 984.52199 321.8216 -17.48274 10.358078 -1077.9973 -1067.6392 + 44250 4.425 0.076456753 957.80787 317.33913 -17.54731 10.213806 -1077.853 -1067.6392 + 44300 4.43 0.076456643 940.00066 314.53772 -17.596853 10.123641 -1077.7629 -1067.6392 + 44350 4.435 0.076456628 918.4875 312.37225 -17.612235 10.053943 -1077.6932 -1067.6392 + 44400 4.44 0.07645672 913.57846 310.8786 -17.595301 10.005869 -1077.6451 -1067.6392 + 44450 4.445 0.076456761 919.4865 309.82858 -17.561225 9.9720734 -1077.6113 -1067.6392 + 44500 4.45 0.07645674 926.5393 309.78037 -17.534259 9.9705218 -1077.6097 -1067.6392 + 44550 4.455 0.076456708 929.10063 311.77335 -17.538056 10.034667 -1077.6739 -1067.6392 + 44600 4.46 0.076456694 933.10594 315.21765 -17.566473 10.145525 -1077.7848 -1067.6392 + 44650 4.465 0.076456702 926.71966 318.06782 -17.591174 10.23726 -1077.8765 -1067.6392 + 44700 4.47 0.076456707 911.59951 319.12218 -17.602472 10.271195 -1077.9104 -1067.6392 + 44750 4.475 0.076456688 910.70606 318.9204 -17.609049 10.264701 -1077.9039 -1067.6392 + 44800 4.48 0.0764567 905.05917 318.54255 -17.616129 10.252539 -1077.8918 -1067.6392 + 44850 4.485 0.076456621 894.49408 318.42782 -17.623448 10.248847 -1077.8881 -1067.6392 + 44900 4.49 0.076456517 906.7452 318.55777 -17.630547 10.253029 -1077.8923 -1067.6392 + 44950 4.495 0.076456564 912.1438 318.94548 -17.639597 10.265508 -1077.9047 -1067.6392 + 45000 4.5 0.076456621 904.16689 319.6676 -17.650569 10.28875 -1077.928 -1067.6392 + 45050 4.505 0.076456591 906.29138 321.41748 -17.664978 10.345071 -1077.9843 -1067.6392 + 45100 4.51 0.076456544 905.96789 325.06187 -17.678666 10.462369 -1078.1016 -1067.6392 + 45150 4.515 0.076456576 898.50939 330.26103 -17.687185 10.629708 -1078.2689 -1067.6392 + 45200 4.52 0.076456663 905.35412 334.94433 -17.701241 10.780443 -1078.4197 -1067.6392 + 45250 4.525 0.07645673 930.80225 336.07069 -17.72859 10.816696 -1078.4559 -1067.6392 + 45300 4.53 0.076456595 959.3922 331.6008 -17.765016 10.672829 -1078.3121 -1067.6392 + 45350 4.535 0.076456568 984.36318 321.62814 -17.802524 10.351851 -1077.9911 -1067.6392 + 45400 4.54 0.07645668 990.20053 308.8639 -17.836056 9.9410245 -1077.5803 -1067.6392 + 45450 4.545 0.076456648 947.25396 298.78614 -17.865782 9.6166638 -1077.2559 -1067.6392 + 45500 4.55 0.076456577 910.56022 297.55292 -17.905424 9.5769716 -1077.2162 -1067.6392 + 45550 4.555 0.076456563 888.63811 306.74089 -17.960609 9.8726936 -1077.5119 -1067.6392 + 45600 4.56 0.076456599 859.98987 321.07118 -18.005145 10.333925 -1077.9732 -1067.6392 + 45650 4.565 0.076456612 856.19145 333.40125 -18.019594 10.730778 -1078.37 -1067.6392 + 45700 4.57 0.076456557 878.62104 340.06144 -18.020894 10.945141 -1078.5844 -1067.6392 + 45750 4.575 0.076456566 897.45139 340.97037 -18.029395 10.974396 -1078.6136 -1067.6392 + 45800 4.58 0.076456592 900.06632 337.73275 -18.042178 10.870191 -1078.5094 -1067.6392 + 45850 4.585 0.076456653 905.65224 333.13083 -18.060834 10.722074 -1078.3613 -1067.6392 + 45900 4.59 0.076456731 911.50958 329.86483 -18.10231 10.616955 -1078.2562 -1067.6392 + 45950 4.595 0.076456674 934.98117 327.78934 -18.158233 10.550154 -1078.1894 -1067.6392 + 46000 4.6 0.076456573 960.91441 324.26975 -18.195778 10.436874 -1078.0761 -1067.6392 + 46050 4.605 0.076456596 962.59058 317.8452 -18.203481 10.230095 -1077.8693 -1067.6392 + 46100 4.61 0.076456671 960.19967 310.62901 -18.213042 9.9978359 -1077.6371 -1067.6392 + 46150 4.615 0.076456686 958.71855 305.95972 -18.235837 9.8475511 -1077.4868 -1067.6392 + 46200 4.62 0.076456612 966.32277 305.9278 -18.25351 9.8465235 -1077.4858 -1067.6392 + 46250 4.625 0.076456484 976.33095 310.79103 -18.261143 10.00305 -1077.6423 -1067.6392 + 46300 4.63 0.076456455 971.1525 319.21516 -18.262509 10.274188 -1077.9134 -1067.6392 + 46350 4.635 0.076456555 942.98388 329.128 -18.258965 10.59324 -1078.2325 -1067.6392 + 46400 4.64 0.07645659 931.95574 338.94782 -18.258301 10.909299 -1078.5485 -1067.6392 + 46450 4.645 0.076456634 952.04764 347.69672 -18.270432 11.190889 -1078.8301 -1067.6392 + 46500 4.65 0.076456695 954.27972 354.28335 -18.291901 11.402884 -1079.0421 -1067.6392 + 46550 4.655 0.076456718 932.47699 357.80024 -18.314064 11.516078 -1079.1553 -1067.6392 + 46600 4.66 0.076456571 917.15783 358.255 -18.33944 11.530715 -1079.1699 -1067.6392 + 46650 4.665 0.076456487 914.53778 356.10608 -18.373204 11.46155 -1079.1008 -1067.6392 + 46700 4.67 0.07645664 926.29271 351.32545 -18.410415 11.307682 -1078.9469 -1067.6392 + 46750 4.675 0.076456722 955.90982 343.62423 -18.443075 11.059813 -1078.699 -1067.6392 + 46800 4.68 0.076456662 968.52074 333.76849 -18.472665 10.742598 -1078.3818 -1067.6392 + 46850 4.685 0.076456611 960.55547 323.74847 -18.502955 10.420096 -1078.0593 -1067.6392 + 46900 4.69 0.07645658 969.48482 315.29249 -18.530555 10.147933 -1077.7872 -1067.6392 + 46950 4.695 0.076456538 970.41435 309.50703 -18.552649 9.9617239 -1077.601 -1067.6392 + 47000 4.7 0.076456607 973.5826 307.27705 -18.562429 9.8899503 -1077.5292 -1067.6392 + 47050 4.705 0.076456741 971.31274 309.44374 -18.561975 9.9596868 -1077.5989 -1067.6392 + 47100 4.71 0.076456567 974.56171 315.87966 -18.571858 10.166832 -1077.8061 -1067.6392 + 47150 4.715 0.076456487 989.886 324.3948 -18.59552 10.440899 -1078.0801 -1067.6392 + 47200 4.72 0.076456752 991.34022 333.02825 -18.624859 10.718773 -1078.358 -1067.6392 + 47250 4.725 0.076456811 982.33055 341.27988 -18.652892 10.984358 -1078.6236 -1067.6392 + 47300 4.73 0.076456654 969.07699 348.54206 -18.671538 11.218097 -1078.8573 -1067.6392 + 47350 4.735 0.076456603 950.49208 353.80509 -18.681778 11.387491 -1079.0267 -1067.6392 + 47400 4.74 0.076456655 932.53448 356.59027 -18.691148 11.477134 -1079.1164 -1067.6392 + 47450 4.745 0.07645674 914.98082 356.88075 -18.707177 11.486484 -1079.1257 -1067.6392 + 47500 4.75 0.076456846 910.29391 354.25323 -18.733572 11.401915 -1079.0411 -1067.6392 + 47550 4.755 0.076456842 911.79249 348.56319 -18.768858 11.218777 -1078.858 -1067.6392 + 47600 4.76 0.076456764 896.25715 341.13087 -18.817172 10.979562 -1078.6188 -1067.6392 + 47650 4.765 0.076456752 893.56376 333.65355 -18.869281 10.738898 -1078.3781 -1067.6392 + 47700 4.77 0.076456851 923.22366 328.05385 -18.908457 10.558668 -1078.1979 -1067.6392 + 47750 4.775 0.076456872 942.84866 326.28411 -18.929889 10.501707 -1078.1409 -1067.6392 + 47800 4.78 0.076456844 930.32583 328.44034 -18.932985 10.571107 -1078.2103 -1067.6392 + 47850 4.785 0.076456902 912.36756 332.89004 -18.922464 10.714324 -1078.3536 -1067.6392 + 47900 4.79 0.076456964 916.62133 338.11673 -18.919206 10.882549 -1078.5218 -1067.6392 + 47950 4.795 0.076457014 930.75246 342.30195 -18.922007 11.017254 -1078.6565 -1067.6392 + 48000 4.8 0.076457014 936.01421 343.78811 -18.908628 11.065087 -1078.7043 -1067.6392 + 48050 4.805 0.076456953 944.54584 342.44511 -18.878537 11.021862 -1078.6611 -1067.6392 + 48100 4.81 0.076456972 941.98405 339.08691 -18.851545 10.913775 -1078.553 -1067.6392 + 48150 4.815 0.076456898 920.11331 334.61456 -18.839033 10.769829 -1078.4091 -1067.6392 + 48200 4.82 0.076456871 907.83719 330.10701 -18.832157 10.62475 -1078.264 -1067.6392 + 48250 4.825 0.076456918 912.20647 327.58291 -18.826744 10.54351 -1078.1827 -1067.6392 + 48300 4.83 0.07645699 932.39917 329.24117 -18.830768 10.596882 -1078.2361 -1067.6392 + 48350 4.835 0.07645701 945.1163 335.0398 -18.840255 10.783516 -1078.4227 -1067.6392 + 48400 4.84 0.076456836 950.22061 342.35702 -18.841461 11.019026 -1078.6583 -1067.6392 + 48450 4.845 0.0764567 952.16965 348.50659 -18.834984 11.216955 -1078.8562 -1067.6392 + 48500 4.85 0.076456712 955.36854 352.21576 -18.825983 11.336338 -1078.9756 -1067.6392 + 48550 4.855 0.076456801 959.48836 353.76389 -18.820533 11.386165 -1079.0254 -1067.6392 + 48600 4.86 0.076456823 964.22846 354.04554 -18.822337 11.395231 -1079.0345 -1067.6392 + 48650 4.865 0.076456815 974.22885 352.93972 -18.818132 11.359639 -1078.9989 -1067.6392 + 48700 4.87 0.076456877 987.44079 349.70581 -18.807017 11.255553 -1078.8948 -1067.6392 + 48750 4.875 0.076456856 980.80712 344.37973 -18.808379 11.084129 -1078.7234 -1067.6392 + 48800 4.88 0.076456847 965.79638 337.63651 -18.81979 10.867093 -1078.5063 -1067.6392 + 48850 4.885 0.076457001 966.05115 330.7499 -18.830692 10.645442 -1078.2847 -1067.6392 + 48900 4.89 0.076457069 965.02834 325.77373 -18.849924 10.48528 -1078.1245 -1067.6392 + 48950 4.895 0.076456805 951.50135 324.61657 -18.890071 10.448036 -1078.0873 -1067.6392 + 49000 4.9 0.076456678 947.91103 327.27966 -18.934537 10.53375 -1078.173 -1067.6392 + 49050 4.905 0.076456661 958.11234 332.39046 -18.962498 10.698245 -1078.3375 -1067.6392 + 49100 4.91 0.076456829 970.05161 338.47836 -18.976168 10.894189 -1078.5334 -1067.6392 + 49150 4.915 0.07645699 968.15446 343.93729 -18.98603 11.069889 -1078.7091 -1067.6392 + 49200 4.92 0.076456985 960.59968 346.43043 -18.994109 11.150132 -1078.7894 -1067.6392 + 49250 4.925 0.076456928 945.53084 343.0733 -18.986613 11.042081 -1078.6813 -1067.6392 + 49300 4.93 0.076456888 920.51419 333.13647 -18.959986 10.722256 -1078.3615 -1067.6392 + 49350 4.935 0.076456851 907.35436 320.38291 -18.938752 10.311773 -1077.951 -1067.6392 + 49400 4.94 0.07645685 893.81547 310.99739 -18.938412 10.009692 -1077.6489 -1067.6392 + 49450 4.945 0.076456896 870.23823 309.67527 -18.95594 9.9671388 -1077.6064 -1067.6392 + 49500 4.95 0.076456955 872.77052 317.13999 -18.978605 10.207397 -1077.8466 -1067.6392 + 49550 4.955 0.076456967 894.83445 330.73629 -18.98876 10.645004 -1078.2842 -1067.6392 + 49600 4.96 0.076456979 912.1661 346.73247 -18.984428 11.159854 -1078.7991 -1067.6392 + 49650 4.965 0.076456993 915.70238 361.26297 -18.978545 11.627529 -1079.2668 -1067.6392 + 49700 4.97 0.076456983 924.58803 370.71298 -18.984487 11.931685 -1079.5709 -1067.6392 + 49750 4.975 0.076456922 944.17323 372.65166 -18.998747 11.994083 -1079.6333 -1067.6392 + 49800 4.98 0.076456923 948.92864 367.69228 -19.0113 11.834461 -1079.4737 -1067.6392 + 49850 4.985 0.076456921 953.93531 359.51215 -19.018592 11.571177 -1079.2104 -1067.6392 + 49900 4.99 0.076456974 963.60708 351.14054 -19.013112 11.301731 -1078.941 -1067.6392 + 49950 4.995 0.076456997 970.081 343.67798 -19.003119 11.061543 -1078.7008 -1067.6392 + 50000 5 0.076457012 1001.2522 337.57276 -19.005327 10.865041 -1078.5043 -1067.6392 +Loop time of 149.65 on 1 procs for 50000 steps with 250 atoms + +Performance: 2.887 ns/day, 8.314 hours/ns, 334.113 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 56.939 | 56.939 | 56.939 | 0.0 | 38.05 +Neigh | 0.65017 | 0.65017 | 0.65017 | 0.0 | 0.43 +Comm | 1.4958 | 1.4958 | 1.4958 | 0.0 | 1.00 +Output | 37.503 | 37.503 | 37.503 | 0.0 | 25.06 +Modify | 52.788 | 52.788 | 52.788 | 0.0 | 35.27 +Other | | 0.2742 | | | 0.18 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1335 ave 1335 max 1335 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7746 ave 7746 max 7746 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15492 ave 15492 max 15492 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15492 +Ave neighs/atom = 61.968 +Neighbor list builds = 608 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:29 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 new file mode 100644 index 0000000000..6fc3e307f0 --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 @@ -0,0 +1,1117 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00056982 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 50000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 + 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392 + 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392 + 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392 + 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392 + 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392 + 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392 + 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392 + 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392 + 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392 + 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392 + 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392 + 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392 + 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392 + 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392 + 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392 + 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392 + 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392 + 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392 + 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392 + 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392 + 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392 + 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392 + 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392 + 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392 + 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392 + 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392 + 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392 + 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392 + 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392 + 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392 + 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392 + 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392 + 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392 + 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392 + 1750 0.175 0.076457272 4520.5577 66.677964 -1.6742729 2.146082 -1069.7853 -1067.6392 + 1800 0.18 0.076457253 4659.9114 70.277293 -1.7021557 2.2619292 -1069.9012 -1067.6392 + 1850 0.185 0.076457257 4734.1597 72.135028 -1.7307798 2.3217219 -1069.961 -1067.6392 + 1900 0.19 0.076457279 4632.2637 71.873382 -1.7598165 2.3133006 -1069.9525 -1067.6392 + 1950 0.195 0.076457276 4496.6621 69.52131 -1.7866398 2.2375973 -1069.8768 -1067.6392 + 2000 0.2 0.076457276 4507.4594 65.61098 -1.8106776 2.1117403 -1069.751 -1067.6392 + 2050 0.205 0.076457288 4652.9279 61.016261 -1.8317479 1.9638557 -1069.6031 -1067.6392 + 2100 0.21 0.076457307 4738.4188 56.745795 -1.8489776 1.8264074 -1069.4656 -1067.6392 + 2150 0.215 0.076457279 4643.423 53.837376 -1.8647516 1.7327977 -1069.372 -1067.6392 + 2200 0.22 0.076457215 4517.9871 53.044053 -1.8828305 1.707264 -1069.3465 -1067.6392 + 2250 0.225 0.07645717 4436.4399 54.521839 -1.9038753 1.7548277 -1069.3941 -1067.6392 + 2300 0.23 0.076457132 4318.8261 57.895634 -1.9276454 1.8634159 -1069.5026 -1067.6392 + 2350 0.235 0.076457114 4148.8616 62.484473 -1.9559372 2.0111113 -1069.6503 -1067.6392 + 2400 0.24 0.076457144 4014.8498 67.404243 -1.9902034 2.1694579 -1069.8087 -1067.6392 + 2450 0.245 0.076457189 4004.017 71.654167 -2.0278558 2.306245 -1069.9455 -1067.6392 + 2500 0.25 0.076457202 4109.5497 74.379393 -2.0629968 2.3939585 -1070.0332 -1067.6392 + 2550 0.255 0.076457205 4251.6933 75.255112 -2.0918484 2.4221442 -1070.0614 -1067.6392 + 2600 0.26 0.076457208 4320.6876 74.700611 -2.1169691 2.4042972 -1070.0435 -1067.6392 + 2650 0.265 0.076457197 4297.5527 73.627823 -2.143 2.3697686 -1070.009 -1067.6392 + 2700 0.27 0.076457213 4198.4852 72.957211 -2.1702374 2.3481845 -1069.9874 -1067.6392 + 2750 0.275 0.076457256 4019.2384 73.353574 -2.1967187 2.3609417 -1070.0002 -1067.6392 + 2800 0.28 0.076457288 3867.2492 75.083781 -2.2227117 2.4166298 -1070.0559 -1067.6392 + 2850 0.285 0.076457302 3879.8471 77.82546 -2.2488766 2.5048728 -1070.1441 -1067.6392 + 2900 0.29 0.076457321 4003.8986 80.741745 -2.2742584 2.5987357 -1070.238 -1067.6392 + 2950 0.295 0.076457347 4026.6754 82.934399 -2.3001834 2.669308 -1070.3085 -1067.6392 + 3000 0.3 0.076457334 3857.2183 83.701738 -2.3291113 2.6940054 -1070.3332 -1067.6392 + 3050 0.305 0.076457295 3640.7581 82.615991 -2.3614721 2.6590598 -1070.2983 -1067.6392 + 3100 0.31 0.07645725 3489.102 79.573679 -2.3943974 2.5611406 -1070.2004 -1067.6392 + 3150 0.315 0.076457232 3396.4301 74.896125 -2.4236621 2.4105899 -1070.0498 -1067.6392 + 3200 0.32 0.076457259 3378.11 69.450128 -2.4483292 2.2353063 -1069.8745 -1067.6392 + 3250 0.325 0.076457289 3463.7734 64.542714 -2.4729224 2.0773573 -1069.7166 -1067.6392 + 3300 0.33 0.076457318 3637.4971 61.346221 -2.500303 1.9744757 -1069.6137 -1067.6392 + 3350 0.335 0.076457361 3833.5389 60.346704 -2.5252732 1.9423055 -1069.5815 -1067.6392 + 3400 0.34 0.076457387 3965.2081 61.464125 -2.5426842 1.9782706 -1069.6175 -1067.6392 + 3450 0.345 0.076457375 3976.7956 64.41797 -2.5565409 2.0733424 -1069.7126 -1067.6392 + 3500 0.35 0.076457371 3862.8334 68.714547 -2.5743062 2.211631 -1069.8509 -1067.6392 + 3550 0.355 0.076457375 3697.284 73.534942 -2.5974674 2.3667792 -1070.006 -1067.6392 + 3600 0.36 0.076457362 3575.9012 77.902682 -2.6209385 2.5073583 -1070.1466 -1067.6392 + 3650 0.365 0.076457345 3550.0667 81.043684 -2.6394846 2.6084539 -1070.2477 -1067.6392 + 3700 0.37 0.076457309 3535.0981 82.730976 -2.65464 2.6627607 -1070.302 -1067.6392 + 3750 0.375 0.076457309 3444.1795 83.322515 -2.6736085 2.6817998 -1070.321 -1067.6392 + 3800 0.38 0.076457348 3323.7191 83.436143 -2.7008525 2.685457 -1070.3247 -1067.6392 + 3850 0.385 0.076457368 3252.5404 83.62535 -2.7353937 2.6915468 -1070.3308 -1067.6392 + 3900 0.39 0.076457344 3219.5349 84.088597 -2.7722909 2.7064568 -1070.3457 -1067.6392 + 3950 0.395 0.076457316 3210.4164 84.636475 -2.8060651 2.7240906 -1070.3633 -1067.6392 + 4000 0.4 0.076457319 3223.9708 85.042888 -2.8352998 2.7371713 -1070.3764 -1067.6392 + 4050 0.405 0.076457335 3232.7108 85.266853 -2.8607963 2.7443798 -1070.3836 -1067.6392 + 4100 0.41 0.076457314 3206.1428 85.444074 -2.8837721 2.7500838 -1070.3893 -1067.6392 + 4150 0.415 0.076457325 3146.4589 85.771643 -2.9074131 2.7606269 -1070.3999 -1067.6392 + 4200 0.42 0.076457395 3092.6283 86.24875 -2.9341331 2.775983 -1070.4152 -1067.6392 + 4250 0.425 0.07645742 3103.0319 86.563557 -2.9622203 2.7861153 -1070.4253 -1067.6392 + 4300 0.43 0.076457425 3116.9053 86.320099 -2.9880208 2.7782794 -1070.4175 -1067.6392 + 4350 0.435 0.076457427 3061.2259 85.306966 -3.0085539 2.7456709 -1070.3849 -1067.6392 + 4400 0.44 0.076457432 3033.5229 83.703441 -3.0243431 2.6940602 -1070.3333 -1067.6392 + 4450 0.445 0.076457411 3042.5167 82.058057 -3.0397518 2.6411023 -1070.2803 -1067.6392 + 4500 0.45 0.076457387 2994.5161 81.002427 -3.0597817 2.607126 -1070.2464 -1067.6392 + 4550 0.455 0.076457413 2868.381 80.936403 -3.086593 2.605001 -1070.2442 -1067.6392 + 4600 0.46 0.076457454 2716.5128 81.904984 -3.1192161 2.6361755 -1070.2754 -1067.6392 + 4650 0.465 0.076457402 2628.691 83.537981 -3.1529675 2.6887347 -1070.328 -1067.6392 + 4700 0.47 0.076457327 2609.7253 85.196185 -3.1819342 2.7421053 -1070.3813 -1067.6392 + 4750 0.475 0.076457328 2604.4797 86.479192 -3.2088497 2.7833999 -1070.4226 -1067.6392 + 4800 0.48 0.076457385 2610.7583 87.294321 -3.242028 2.8096355 -1070.4489 -1067.6392 + 4850 0.485 0.076457398 2649.7853 87.477655 -3.2810534 2.8155362 -1070.4548 -1067.6392 + 4900 0.49 0.076457371 2678.8351 86.820207 -3.3154833 2.7943757 -1070.4336 -1067.6392 + 4950 0.495 0.076457344 2687.924 85.543066 -3.3381845 2.75327 -1070.3925 -1067.6392 + 5000 0.5 0.076457351 2720.6587 84.363474 -3.3508261 2.7153039 -1070.3545 -1067.6392 + 5050 0.505 0.076457408 2755.8292 84.030245 -3.3582878 2.7045787 -1070.3438 -1067.6392 + 5100 0.51 0.076457454 2753.2313 84.932962 -3.3648805 2.7336333 -1070.3729 -1067.6392 + 5150 0.515 0.076457453 2706.7195 86.928397 -3.3711152 2.7978579 -1070.4371 -1067.6392 + 5200 0.52 0.076457474 2678.177 89.583728 -3.3768576 2.8833218 -1070.5226 -1067.6392 + 5250 0.525 0.076457519 2699.6154 92.51484 -3.3860255 2.9776619 -1070.6169 -1067.6392 + 5300 0.53 0.076457531 2703.409 95.385751 -3.4040809 3.0700644 -1070.7093 -1067.6392 + 5350 0.535 0.076457501 2642.6927 97.779641 -3.4335521 3.1471136 -1070.7863 -1067.6392 + 5400 0.54 0.076457502 2536.3506 99.09318 -3.4686216 3.1893909 -1070.8286 -1067.6392 + 5450 0.545 0.076457526 2496.939 98.768917 -3.4975315 3.1789543 -1070.8182 -1067.6392 + 5500 0.55 0.07645752 2590.2956 96.816601 -3.5146308 3.1161175 -1070.7554 -1067.6392 + 5550 0.555 0.07645751 2736.468 93.934193 -3.5252273 3.0233449 -1070.6626 -1067.6392 + 5600 0.56 0.076457511 2852.5253 91.119522 -3.5395987 2.9327525 -1070.572 -1067.6392 + 5650 0.565 0.07645752 2911.6956 89.034641 -3.5601373 2.865649 -1070.5049 -1067.6392 + 5700 0.57 0.076457504 2872.1071 87.822315 -3.5786029 2.8266294 -1070.4659 -1067.6392 + 5750 0.575 0.076457514 2742.4368 87.594068 -3.5903293 2.8192831 -1070.4585 -1067.6392 + 5800 0.58 0.076457541 2620.8059 88.56771 -3.5997031 2.8506205 -1070.4899 -1067.6392 + 5850 0.585 0.076457558 2577.6659 90.685494 -3.6121768 2.918783 -1070.558 -1067.6392 + 5900 0.59 0.076457556 2603.2365 93.377823 -3.6265073 3.0054377 -1070.6447 -1067.6392 + 5950 0.595 0.076457545 2622.1463 95.785547 -3.6355062 3.0829322 -1070.7222 -1067.6392 + 6000 0.6 0.076457592 2584.5093 97.370119 -3.6379265 3.1339328 -1070.7732 -1067.6392 + 6050 0.605 0.076457628 2511.2983 98.197844 -3.6436108 3.1605738 -1070.7998 -1067.6392 + 6100 0.61 0.076457605 2460.1937 98.607325 -3.6641337 3.1737533 -1070.813 -1067.6392 + 6150 0.615 0.076457552 2425.1581 98.777199 -3.7023507 3.1792208 -1070.8185 -1067.6392 + 6200 0.62 0.076457529 2378.858 98.671036 -3.7529167 3.1758039 -1070.815 -1067.6392 + 6250 0.625 0.076457536 2373.6174 98.176109 -3.8075652 3.1598743 -1070.7991 -1067.6392 + 6300 0.63 0.076457584 2457.9895 97.287993 -3.8600038 3.1312896 -1070.7705 -1067.6392 + 6350 0.635 0.076457603 2571.5862 96.270876 -3.9092349 3.0985529 -1070.7378 -1067.6392 + 6400 0.64 0.076457558 2610.0136 95.435972 -3.9541069 3.0716808 -1070.7109 -1067.6392 + 6450 0.645 0.076457543 2587.7608 94.898692 -3.9898247 3.0543881 -1070.6936 -1067.6392 + 6500 0.65 0.076457571 2592.7016 94.731712 -4.0156706 3.0490137 -1070.6882 -1067.6392 + 6550 0.655 0.076457601 2601.6484 95.02635 -4.0381241 3.0584968 -1070.6977 -1067.6392 + 6600 0.66 0.076457634 2566.7083 95.637112 -4.0616073 3.0781547 -1070.7174 -1067.6392 + 6650 0.665 0.076457648 2514.9403 96.272248 -4.0866876 3.098597 -1070.7378 -1067.6392 + 6700 0.67 0.076457667 2469.8797 96.811623 -4.1148391 3.1159572 -1070.7552 -1067.6392 + 6750 0.675 0.076457679 2455.7631 97.232703 -4.1435988 3.12951 -1070.7687 -1067.6392 + 6800 0.68 0.076457673 2468.7416 97.598183 -4.1658052 3.1412733 -1070.7805 -1067.6392 + 6850 0.685 0.076457641 2449.95 98.364331 -4.1815152 3.1659323 -1070.8052 -1067.6392 + 6900 0.69 0.076457591 2353.8808 100.13602 -4.1974936 3.2229556 -1070.8622 -1067.6392 + 6950 0.695 0.076457574 2209.815 103.01374 -4.2144943 3.3155771 -1070.9548 -1067.6392 + 7000 0.7 0.07645757 2076.4955 106.68046 -4.2313525 3.4335935 -1071.0728 -1067.6392 + 7050 0.705 0.076457532 2018.5608 110.71726 -4.2520006 3.5635208 -1071.2028 -1067.6392 + 7100 0.71 0.076457492 2066.0289 114.55462 -4.2812097 3.6870294 -1071.3263 -1067.6392 + 7150 0.715 0.07645748 2155.5953 117.31153 -4.3158511 3.7757627 -1071.415 -1067.6392 + 7200 0.72 0.076457494 2209.404 118.11478 -4.3476294 3.8016159 -1071.4408 -1067.6392 + 7250 0.725 0.076457549 2217.455 116.73546 -4.3751645 3.7572213 -1071.3965 -1067.6392 + 7300 0.73 0.076457599 2194.7896 113.55484 -4.4007803 3.6548507 -1071.2941 -1067.6392 + 7350 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1132.7705 338.0335 -18.108395 10.879871 -1078.5191 -1067.6392 + 48300 4.83 0.076458983 1104.4857 340.31669 -18.122648 10.953357 -1078.5926 -1067.6392 + 48350 4.835 0.076458942 1068.6895 341.52058 -18.147861 10.992105 -1078.6313 -1067.6392 + 48400 4.84 0.076458895 1050.2826 340.59905 -18.165876 10.962445 -1078.6017 -1067.6392 + 48450 4.845 0.076458979 1048.172 336.60118 -18.175839 10.83377 -1078.473 -1067.6392 + 48500 4.85 0.076458957 1026.5586 330.00847 -18.186406 10.621579 -1078.2608 -1067.6392 + 48550 4.855 0.076458886 999.91162 322.83938 -18.201023 10.390836 -1078.0301 -1067.6392 + 48600 4.86 0.076458961 989.90718 317.46387 -18.226455 10.217821 -1077.8571 -1067.6392 + 48650 4.865 0.076459015 982.96635 315.18649 -18.260376 10.144522 -1077.7838 -1067.6392 + 48700 4.87 0.076458922 987.30339 316.51586 -18.291398 10.187309 -1077.8265 -1067.6392 + 48750 4.875 0.076458754 1001.7173 321.20925 -18.314994 10.338369 -1077.9776 -1067.6392 + 48800 4.88 0.07645878 1018.8788 327.87563 -18.327226 10.552932 -1078.1922 -1067.6392 + 48850 4.885 0.076458771 1034.4957 334.62729 -18.332453 10.770239 -1078.4095 -1067.6392 + 48900 4.89 0.076458899 1028.6393 339.07218 -18.341739 10.913301 -1078.5525 -1067.6392 + 48950 4.895 0.076459103 1007.6856 338.61189 -18.356096 10.898487 -1078.5377 -1067.6392 + 49000 4.9 0.076459192 999.24745 332.23323 -18.365334 10.693184 -1078.3324 -1067.6392 + 49050 4.905 0.076459086 996.76706 322.52584 -18.367263 10.380744 -1078.02 -1067.6392 + 49100 4.91 0.076459029 995.85019 315.08451 -18.370824 10.14124 -1077.7805 -1067.6392 + 49150 4.915 0.076459032 983.16555 314.29119 -18.382926 10.115706 -1077.7549 -1067.6392 + 49200 4.92 0.076459075 965.8709 319.65382 -18.396231 10.288306 -1077.9275 -1067.6392 + 49250 4.925 0.076459124 962.09918 328.07092 -18.405747 10.559217 -1078.1984 -1067.6392 + 49300 4.93 0.076459019 986.327 337.01122 -18.409264 10.846968 -1078.4862 -1067.6392 + 49350 4.935 0.076458927 1004.57 345.36436 -18.407413 11.11582 -1078.7551 -1067.6392 + 49400 4.94 0.076458977 993.98483 352.63606 -18.40944 11.349865 -1078.9891 -1067.6392 + 49450 4.945 0.076459082 991.26185 357.60801 -18.416364 11.509891 -1079.1491 -1067.6392 + 49500 4.95 0.076459093 1024.0819 359.05103 -18.425791 11.556336 -1079.1956 -1067.6392 + 49550 4.955 0.076458927 1033.8368 356.67554 -18.441932 11.479879 -1079.1191 -1067.6392 + 49600 4.96 0.076458838 1019.5756 350.49667 -18.455292 11.281007 -1078.9202 -1067.6392 + 49650 4.965 0.076458925 1015.2811 341.2581 -18.44834 10.983657 -1078.6229 -1067.6392 + 49700 4.97 0.076458904 1000.5326 331.64361 -18.423481 10.674207 -1078.3134 -1067.6392 + 49750 4.975 0.076458763 997.47426 325.30523 -18.400499 10.470201 -1078.1094 -1067.6392 + 49800 4.98 0.076458774 1001.6165 323.8013 -18.387438 10.421796 -1078.061 -1067.6392 + 49850 4.985 0.076458923 1003.6919 325.43465 -18.371483 10.474367 -1078.1136 -1067.6392 + 49900 4.99 0.076458997 1014.0371 327.90126 -18.352198 10.553757 -1078.193 -1067.6392 + 49950 4.995 0.076458983 1024.0345 329.92754 -18.340929 10.618974 -1078.2582 -1067.6392 + 50000 5 0.076458894 1024.5951 330.62163 -18.327421 10.641314 -1078.2805 -1067.6392 +Loop time of 104.807 on 4 procs for 50000 steps with 250 atoms + +Performance: 4.122 ns/day, 5.823 hours/ns, 477.068 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.436 | 16.633 | 16.862 | 4.5 | 15.87 +Neigh | 0.16699 | 0.17008 | 0.17166 | 0.4 | 0.16 +Comm | 4.1416 | 4.3331 | 4.5047 | 7.9 | 4.13 +Output | 10.767 | 11.845 | 12.706 | 20.7 | 11.30 +Modify | 70.815 | 71.648 | 72.683 | 8.2 | 68.36 +Other | | 0.1775 | | | 0.17 + +Nlocal: 62.5 ave 65 max 60 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 757.75 ave 776 max 743 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 1932.75 ave 2015 max 1844 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +FullNghs: 3865.5 ave 4024 max 3710 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 15462 +Ave neighs/atom = 61.848 +Neighbor list builds = 612 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:45 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 new file mode 100644 index 0000000000..ee1e71131e --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 @@ -0,0 +1,161 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.0527296 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 250 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 + 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 + 100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 + 150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 + 200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 + 250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 + 300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 + 350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 + 400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 + 450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 + 500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 + 550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 + 600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 + 650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 + 700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 + 750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 + 800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 + 850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 + 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 + 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 + 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 + 1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364 + 1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364 + 1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364 + 1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364 + 1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364 + 1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364 + 1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364 + 1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364 + 1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364 + 1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364 + 1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364 + 1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364 + 1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364 + 1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364 + 1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364 + 1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364 + 1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364 + 1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364 + 1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364 + 2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364 +Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms + +Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 60.584 | 60.584 | 60.584 | 0.0 | 23.85 +Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14 +Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79 +Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69 +Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38 +Other | | 0.4024 | | | 0.16 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1419 ave 1419 max 1419 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7878 ave 7878 max 7878 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15756 ave 15756 max 15756 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15756 +Ave neighs/atom = 63.024 +Neighbor list builds = 12 +Dangerous builds = 0 +# min_style spin +# min_modify alpha_damp 1.0 discrete_factor 10 +# minimize 1.0e-16 1.0e-16 10000 10000 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:04:16 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 new file mode 100644 index 0000000000..677805d26a --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 @@ -0,0 +1,161 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000627756 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 250 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 + 50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364 + 100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364 + 150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364 + 200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364 + 250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364 + 300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364 + 350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364 + 400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364 + 450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364 + 500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364 + 550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364 + 600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364 + 650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364 + 700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364 + 750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364 + 800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364 + 850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364 + 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 + 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 + 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 + 1050 0.105 -1 0 0 1 0 -55.562156 -1123.9898 -1122.364 + 1100 0.11 -1 0 0 1 0 -55.562594 -1124.1174 -1122.364 + 1150 0.115 -1 0 0 1 0 -55.562944 -1124.2349 -1122.364 + 1200 0.12 -1 0 0 1 0 -55.563163 -1124.3115 -1122.364 + 1250 0.125 -1 0 0 1 0 -55.563193 -1124.3273 -1122.364 + 1300 0.13 -1 0 0 1 0 -55.562982 -1124.2776 -1122.364 + 1350 0.135 -1 0 0 1 0 -55.562513 -1124.1744 -1122.364 + 1400 0.14 -1 0 0 1 0 -55.561812 -1124.0433 -1122.364 + 1450 0.145 -1 0 0 1 0 -55.560956 -1123.9169 -1122.364 + 1500 0.15 -1 0 0 1 0 -55.560057 -1123.8268 -1122.364 + 1550 0.155 -1 0 0 1 0 -55.559235 -1123.7951 -1122.364 + 1600 0.16 -1 0 0 1 0 -55.55859 -1123.8282 -1122.364 + 1650 0.165 -1 0 0 1 0 -55.558174 -1123.9155 -1122.364 + 1700 0.17 -1 0 0 1 0 -55.557974 -1124.0311 -1122.364 + 1750 0.175 -1 0 0 1 0 -55.557913 -1124.1409 -1122.364 + 1800 0.18 -1 0 0 1 0 -55.55788 -1124.212 -1122.364 + 1850 0.185 -1 0 0 1 0 -55.557753 -1124.2208 -1122.364 + 1900 0.19 -1 0 0 1 0 -55.557448 -1124.1596 -1122.364 + 1950 0.195 -1 0 0 1 0 -55.556942 -1124.0384 -1122.364 + 2000 0.2 -1 0 0 1 0 -55.556288 -1123.883 -1122.364 +Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms + +Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.64527 | 0.6695 | 0.71114 | 3.3 | 15.23 +Neigh | 0.0032711 | 0.0034365 | 0.0036387 | 0.3 | 0.08 +Comm | 0.14872 | 0.19108 | 0.21485 | 6.1 | 4.35 +Output | 0.40622 | 0.43119 | 0.45149 | 2.5 | 9.81 +Modify | 3.0688 | 3.0921 | 3.1179 | 1.0 | 70.36 +Other | | 0.007548 | | | 0.17 + +Nlocal: 62.5 ave 67 max 57 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 850.5 ave 856 max 847 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 1968.75 ave 2101 max 1792 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +FullNghs: 3937.5 ave 4217 max 3583 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 15750 +Ave neighs/atom = 63 +Neighbor list builds = 12 +Dangerous builds = 0 +# min_style spin +# min_modify alpha_damp 1.0 discrete_factor 10 +# minimize 1.0e-16 1.0e-16 10000 10000 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 similarity index 89% rename from examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 rename to examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 index 82f54f4e6b..8d7284f5e2 100644 --- a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 @@ -1,7 +1,9 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task # fcc nickel in a 3d periodic box clear + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - Time spent = 0.000804186 secs + create_atoms CPU = 0.000835896 secs # setting mass, mag. moments, and interactions for cobalt @@ -45,7 +47,7 @@ timestep 0.0001 # compute and output options -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng 1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018 1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018 2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018 -Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms +Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms -Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.909 | 3.909 | 3.909 | 0.0 | 38.96 -Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.31 -Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 0.46 -Output | 2.4087 | 2.4087 | 2.4087 | 0.0 | 24.01 -Modify | 3.625 | 3.625 | 3.625 | 0.0 | 36.13 -Other | | 0.01268 | | | 0.13 +Pair | 5.8677 | 5.8677 | 5.8677 | 0.0 | 36.84 +Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.33 +Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.56 +Output | 4.7019 | 4.7019 | 4.7019 | 0.0 | 29.52 +Modify | 5.199 | 5.199 | 5.199 | 0.0 | 32.65 +Other | | 0.01632 | | | 0.10 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -154,4 +156,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:16 diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 similarity index 89% rename from examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 rename to examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 index 373271459f..a186253db3 100644 --- a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 @@ -1,7 +1,9 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task # fcc nickel in a 3d periodic box clear + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - Time spent = 0.000523567 secs + create_atoms CPU = 0.000492096 secs # setting mass, mag. moments, and interactions for cobalt @@ -45,7 +47,7 @@ timestep 0.0001 # compute and output options -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng 1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018 1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018 2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018 -Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms +Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms -Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s -98.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.0289 | 1.0467 | 1.0811 | 2.0 | 26.49 -Neigh | 0.0079527 | 0.0081946 | 0.0084369 | 0.2 | 0.21 -Comm | 0.094456 | 0.13311 | 0.15138 | 6.2 | 3.37 -Output | 0.69702 | 0.71998 | 0.74483 | 2.1 | 18.22 -Modify | 2.0107 | 2.0383 | 2.0598 | 1.3 | 51.59 -Other | | 0.004668 | | | 0.12 +Pair | 1.5623 | 1.5999 | 1.6541 | 2.7 | 20.80 +Neigh | 0.012559 | 0.013043 | 0.013682 | 0.4 | 0.17 +Comm | 0.1843 | 0.24254 | 0.27935 | 7.2 | 3.15 +Output | 1.4749 | 1.5228 | 1.5694 | 2.9 | 19.80 +Modify | 4.2492 | 4.3019 | 4.3507 | 1.8 | 55.94 +Other | | 0.009925 | | | 0.13 Nlocal: 125 ave 132 max 120 min Histogram: 2 0 0 0 0 1 0 0 0 1 @@ -154,4 +156,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:07 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 new file mode 100644 index 0000000000..425572dedf --- /dev/null +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 @@ -0,0 +1,160 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00068903 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905 + 50 0.005 0.028732021 0.11535308 101.47887 -34407.888 -2218.0904 + 100 0.01 0.0287304 -0.665283 101.73105 6238.4535 -2218.09 + 150 0.015 0.028729403 -1.8105707 99.629794 2452.7607 -2218.0896 + 200 0.02 0.028731067 -3.224763 94.849715 1501.8625 -2218.0895 + 250 0.025 0.028732765 -4.8207784 88.447019 1110.3291 -2218.0895 + 300 0.03 0.028728169 -6.5331538 82.697813 905.2202 -2218.0896 + 350 0.035 0.02871707 -8.3059526 80.122838 772.40218 -2218.0896 + 400 0.04 0.028706605 -10.077613 82.389555 672.72236 -2218.0895 + 450 0.045 0.028701727 -11.78634 89.823176 595.82956 -2218.0894 + 500 0.05 0.028706691 -13.380919 101.39804 536.65866 -2218.0894 + 550 0.055 0.028714065 -14.824128 115.07511 491.25787 -2218.0893 + 600 0.06 0.028713691 -16.093505 128.58093 459.82107 -2218.089 + 650 0.065 0.028713232 -17.181217 140.22137 441.15183 -2218.089 + 700 0.07 0.02871245 -18.113035 149.60156 426.80154 -2218.0889 + 750 0.075 0.028712431 -18.954952 157.56849 413.61924 -2218.0891 + 800 0.08 0.02872489 -19.762756 164.91833 408.49483 -2218.0892 + 850 0.085 0.028733709 -20.538757 171.69348 407.47868 -2218.0894 + 900 0.09 0.028737031 -21.256095 177.71981 400.24086 -2218.0894 + 950 0.095 0.028743446 -21.908156 183.31613 390.46773 -2218.089 + 1000 0.1 0.028751809 -22.516179 189.01672 383.80802 -2218.0888 + 1050 0.105 0.028761625 -23.084057 194.48882 376.54433 -2218.089 + 1100 0.11 0.028768138 -23.565036 198.12295 366.13309 -2218.0891 + 1150 0.115 0.028770301 -23.937136 198.95102 354.82763 -2218.089 + 1200 0.12 0.028771334 -24.273509 198.31348 347.20512 -2218.0891 + 1250 0.125 0.028769662 -24.672789 198.26173 344.02095 -2218.0889 + 1300 0.13 0.028774175 -25.13917 199.48259 337.81596 -2218.0889 + 1350 0.135 0.028795936 -25.594094 201.33509 329.891 -2218.0889 + 1400 0.14 0.028824328 -25.978285 203.4984 328.81092 -2218.0886 + 1450 0.145 0.028846467 -26.299501 206.52931 328.61151 -2218.0886 + 1500 0.15 0.028858261 -26.605847 211.09044 324.29045 -2218.0888 + 1550 0.155 0.028852825 -26.92321 216.70656 317.24339 -2218.0888 + 1600 0.16 0.02885238 -27.232535 221.73117 312.50182 -2218.0888 + 1650 0.165 0.028857985 -27.513725 224.82466 312.32346 -2218.0887 + 1700 0.17 0.028863985 -27.764471 225.85697 312.80779 -2218.0887 + 1750 0.175 0.028868714 -27.983273 225.71411 315.37238 -2218.0888 + 1800 0.18 0.028871144 -28.187572 225.78979 319.44034 -2218.0888 + 1850 0.185 0.028865191 -28.395615 226.7477 321.25107 -2218.0889 + 1900 0.19 0.028855316 -28.597095 227.90237 319.98739 -2218.0889 + 1950 0.195 0.028853072 -28.79277 228.54008 313.04557 -2218.0886 + 2000 0.2 0.028855814 -29.015073 228.8643 300.40018 -2218.0885 +Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms + +Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.8835 | 5.8835 | 5.8835 | 0.0 | 35.47 +Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 0.32 +Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.56 +Output | 5.213 | 5.213 | 5.213 | 0.0 | 31.43 +Modify | 5.3275 | 5.3275 | 5.3275 | 0.0 | 32.12 +Other | | 0.01636 | | | 0.10 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19507 ave 19507 max 19507 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39014 ave 39014 max 39014 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39014 +Ave neighs/atom = 78.028 +Neighbor list builds = 21 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:16 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 new file mode 100644 index 0000000000..fd9ce80533 --- /dev/null +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 @@ -0,0 +1,160 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000639439 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905 + 50 0.005 0.028732088 0.2980989 98.74184 -13360.862 -2218.0904 + 100 0.01 0.02873076 -0.32911738 97.074246 12749.405 -2218.09 + 150 0.015 0.028730298 -1.3537059 94.073558 3353.8731 -2218.0897 + 200 0.02 0.028733079 -2.6807428 89.419616 1868.0661 -2218.0895 + 250 0.025 0.028735725 -4.2256641 84.074249 1317.4563 -2218.0893 + 300 0.03 0.028728939 -5.9209085 80.063263 1033.1632 -2218.0893 + 350 0.035 0.028716731 -7.6957087 79.36782 849.1925 -2218.0893 + 400 0.04 0.02871114 -9.4720832 83.055773 718.36408 -2218.0893 + 450 0.045 0.02870879 -11.19254 91.28713 624.04151 -2218.0891 + 500 0.05 0.028708873 -12.832707 103.50343 551.85983 -2218.0892 + 550 0.055 0.028710315 -14.370603 118.16778 497.19527 -2218.0893 + 600 0.06 0.028707016 -15.769641 132.83264 462.57721 -2218.089 + 650 0.065 0.028706727 -17.018362 145.39247 445.40608 -2218.0888 + 700 0.07 0.028710482 -18.137792 154.80131 439.71677 -2218.0889 + 750 0.075 0.028705169 -19.130471 160.53663 437.67621 -2218.0892 + 800 0.08 0.028695336 -19.988452 162.95918 430.42912 -2218.089 + 850 0.085 0.028688393 -20.758389 164.33238 420.42991 -2218.0889 + 900 0.09 0.028684101 -21.521505 167.76167 412.29955 -2218.089 + 950 0.095 0.028684705 -22.314351 174.918 403.31757 -2218.0891 + 1000 0.1 0.028691284 -23.080026 184.60192 391.677 -2218.0893 + 1050 0.105 0.028687846 -23.714845 193.76312 379.81345 -2218.0893 + 1100 0.11 0.028682371 -24.191738 200.43041 372.65414 -2218.0893 + 1150 0.115 0.028684765 -24.569816 204.39323 368.53291 -2218.0891 + 1200 0.12 0.028678139 -24.892093 205.879 364.46365 -2218.0892 + 1250 0.125 0.028669738 -25.160227 205.09197 361.98015 -2218.0893 + 1300 0.13 0.028666626 -25.367813 202.69136 360.10649 -2218.0891 + 1350 0.135 0.028665511 -25.520784 199.79027 359.68033 -2218.0892 + 1400 0.14 0.02866749 -25.655936 197.91217 361.218 -2218.0892 + 1450 0.145 0.028666916 -25.80086 198.1933 361.5167 -2218.0889 + 1500 0.15 0.028660248 -25.953194 200.8243 356.0167 -2218.089 + 1550 0.155 0.028641778 -26.137444 205.80307 349.94961 -2218.0887 + 1600 0.16 0.028626894 -26.393372 212.6879 347.30341 -2218.0888 + 1650 0.165 0.028619835 -26.707923 219.63834 340.80511 -2218.0885 + 1700 0.17 0.028615681 -27.023214 224.25635 329.60947 -2218.0882 + 1750 0.175 0.02861597 -27.301445 225.47908 321.35253 -2218.0884 + 1800 0.18 0.028614544 -27.53764 224.03527 320.92639 -2218.0884 + 1850 0.185 0.02860894 -27.741581 221.74286 323.07034 -2218.0884 + 1900 0.19 0.028604135 -27.943034 220.659 322.60989 -2218.0884 + 1950 0.195 0.028602672 -28.160901 221.85908 318.8957 -2218.0885 + 2000 0.2 0.028597155 -28.365986 224.55298 311.53587 -2218.0886 +Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms + +Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6337 | 1.6726 | 1.7259 | 2.7 | 23.18 +Neigh | 0.013023 | 0.01361 | 0.014188 | 0.4 | 0.19 +Comm | 0.19005 | 0.24933 | 0.2905 | 7.5 | 3.45 +Output | 1.4595 | 1.5171 | 1.5725 | 3.4 | 21.02 +Modify | 3.6943 | 3.7537 | 3.8093 | 2.3 | 52.01 +Other | | 0.01025 | | | 0.14 + +Nlocal: 125 ave 132 max 121 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Nghost: 1099 ave 1103 max 1092 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 4877 ave 5097 max 4747 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +FullNghs: 9754 ave 10298 max 9440 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 39016 +Ave neighs/atom = 78.032 +Neighbor list builds = 21 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:07 From 30dc7f70b5a849f2aafd92c79df9329bc592ea14 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 May 2019 17:13:46 -0400 Subject: [PATCH 5/6] correct repeated words in docs --- doc/src/Examples.txt | 2 +- doc/src/Howto_drude2.txt | 2 +- doc/src/Install_git.txt | 2 +- doc/src/Install_svn.txt | 2 +- doc/src/Packages_details.txt | 6 +++--- doc/src/Python_library.txt | 2 +- doc/src/Run_options.txt | 2 +- doc/src/Run_output.txt | 2 +- doc/src/compute_chunk_atom.txt | 2 +- doc/src/compute_chunk_spread_atom.txt | 2 +- doc/src/compute_voronoi_atom.txt | 2 +- doc/src/dihedral_spherical.txt | 2 +- doc/src/dihedral_table_cut.txt | 2 +- doc/src/dump.txt | 6 +++--- doc/src/dump_modify.txt | 2 +- doc/src/fix_ave_chunk.txt | 2 +- doc/src/fix_halt.txt | 11 +++++------ doc/src/fix_hyper_global.txt | 2 +- doc/src/fix_hyper_local.txt | 2 +- doc/src/lattice.txt | 2 +- doc/src/molecule.txt | 2 +- doc/src/neigh_modify.txt | 6 +++--- doc/src/neighbor.txt | 2 +- doc/src/package.txt | 2 +- doc/src/pair_fep_soft.txt | 4 ++-- doc/src/pair_lj_long.txt | 2 +- doc/src/pair_vashishta.txt | 2 +- doc/src/python.txt | 2 +- doc/src/read_data.txt | 2 +- doc/src/server_md.txt | 2 +- doc/src/tad.txt | 2 +- doc/src/variable.txt | 6 +++--- doc/src/velocity.txt | 2 +- doc/src/write_data.txt | 2 +- 34 files changed, 47 insertions(+), 48 deletions(-) diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt index e26e6abd99..daf9966155 100644 --- a/doc/src/Examples.txt +++ b/doc/src/Examples.txt @@ -11,7 +11,7 @@ Section"_Tools.html :c Example scripts :h3 The LAMMPS distribution includes an examples sub-directory with many -sample problems. Many are 2d models that run quickly are are +sample problems. Many are 2d models that run quickly and are straightforward to visualize, requiring at most a couple of minutes to run on a desktop machine. Each problem has an input script (in.*) and produces a log file (log.*) when it runs. Some use a data file diff --git a/doc/src/Howto_drude2.txt b/doc/src/Howto_drude2.txt index afb528eb4a..376ecb0292 100644 --- a/doc/src/Howto_drude2.txt +++ b/doc/src/Howto_drude2.txt @@ -274,7 +274,7 @@ crash. Even without reaching this extreme case, the correlation between nearby dipoles on the same molecule may be exaggerated. Often, special bond relations prevent bonded neighboring atoms to see the charge of each other's DP, so that the problem does not always appear. -It is possible to use screened dipole dipole interactions by using the +It is possible to use screened dipole-dipole interactions by using the "{pair_style thole}"_pair_thole.html. This is implemented as a correction to the Coulomb pair_styles, which dampens at short distance the interactions between the charges representing the induced dipoles. diff --git a/doc/src/Install_git.txt b/doc/src/Install_git.txt index bae5bef94f..19decde516 100644 --- a/doc/src/Install_git.txt +++ b/doc/src/Install_git.txt @@ -52,7 +52,7 @@ as if you unpacked a current LAMMPS tarball, with the exception, that the HTML documentation files are not included. They can be fetched from the LAMMPS website by typing "make fetch" in the doc directory. Or they can be generated from the content provided in doc/src by -typing "make html" from the the doc directory. +typing "make html" from the doc directory. After initial cloning, as bug fixes and new features are added to LAMMPS, as listed on "this page"_Errors_bugs.html, you can stay diff --git a/doc/src/Install_svn.txt b/doc/src/Install_svn.txt index 84a46865f3..b701c0b04d 100644 --- a/doc/src/Install_svn.txt +++ b/doc/src/Install_svn.txt @@ -40,7 +40,7 @@ as if you unpacked a current LAMMPS tarball, with the exception, that the HTML documentation files are not included. They can be fetched from the LAMMPS website by typing "make fetch" in the doc directory. Or they can be generated from the content provided in doc/src by -typing "make html" from the the doc directory. +typing "make html" from the doc directory. After initial checkout, as bug fixes and new features are added to LAMMPS, as listed on "this page"_Errors_bugs.html, you can stay diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index ae967c0927..4f9bcc1910 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -706,7 +706,7 @@ PERI package :link(PKG-PERI),h4 An atom style, several pair styles which implement different Peridynamics materials models, and several computes which calculate -diagnostics. Peridynamics is a a particle-based meshless continuum +diagnostics. Peridynamics is a particle-based meshless continuum model. [Authors:] The original package was created by Mike Parks (Sandia). @@ -1229,7 +1229,7 @@ isothermal, isoenergetic, isobaric and isenthalpic conditions are included. These enable long timesteps via the Shardlow splitting algorithm. -[Authors:] Jim Larentzos (ARL), Tim Mattox (Engility Corp), and and John +[Authors:] Jim Larentzos (ARL), Tim Mattox (Engility Corp), and John Brennan (ARL). [Supporting info:] @@ -1537,7 +1537,7 @@ USER-MESO package :link(PKG-USER-MESO),h4 [Contents:] -Several extensions of the the dissipative particle dynamics (DPD) +Several extensions of the dissipative particle dynamics (DPD) method. Specifically, energy-conserving DPD (eDPD) that can model non-isothermal processes, many-body DPD (mDPD) for simulating vapor-liquid coexistence, and transport DPD (tDPD) for modeling diff --git a/doc/src/Python_library.txt b/doc/src/Python_library.txt index e76af83962..d9ddbe0cbb 100644 --- a/doc/src/Python_library.txt +++ b/doc/src/Python_library.txt @@ -180,7 +180,7 @@ doubles is returned, one value per atom, which you can use via normal Python subscripting. The values will be zero for atoms not in the specified group. -The get_thermo() method returns returns the current value of a thermo +The get_thermo() method returns the current value of a thermo keyword as a float. The get_natoms() method returns the total number of atoms in the diff --git a/doc/src/Run_options.txt b/doc/src/Run_options.txt index 1c3cb60c5f..87b272a866 100644 --- a/doc/src/Run_options.txt +++ b/doc/src/Run_options.txt @@ -242,7 +242,7 @@ processors. Running with multiple partitions can be useful for running "multi-replica simulations"_Howto_replica.html, where each replica -runs on on one or a few processors. Note that with MPI installed on a +runs on one or a few processors. Note that with MPI installed on a machine (e.g. your desktop), you can run on more (virtual) processors than you have physical processors. diff --git a/doc/src/Run_output.txt b/doc/src/Run_output.txt index 7d5a9e6ae6..70eecff20d 100644 --- a/doc/src/Run_output.txt +++ b/doc/src/Run_output.txt @@ -93,7 +93,7 @@ monitor thread utilization and load balance is provided. A new {Thread timings} section is also added, which lists the time spent in reducing the per-thread data elements to the storage for non-threaded computation. These thread timings are measured for the first MPI rank -only and and thus, because the breakdown for MPI tasks can change from +only and thus, because the breakdown for MPI tasks can change from MPI rank to MPI rank, this breakdown can be very different for individual ranks. Here is an example output for this section: diff --git a/doc/src/compute_chunk_atom.txt b/doc/src/compute_chunk_atom.txt index b924f90da8..c6dfddbd55 100644 --- a/doc/src/compute_chunk_atom.txt +++ b/doc/src/compute_chunk_atom.txt @@ -468,7 +468,7 @@ property/chunk"_compute_property_chunk.html command. NOTE: The compression operation requires global communication across all processors to share their chunk ID values. It can require large memory on every processor to store them, even after they are -compressed, if there are are a large number of unique chunk IDs with +compressed, if there are a large number of unique chunk IDs with atoms assigned to them. It uses a STL map to find unique chunk IDs and store them in sorted order. Each time an atom is assigned a compressed chunk ID, it must access the STL map. All of this means diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt index 5f65900a49..4afb62683e 100644 --- a/doc/src/compute_chunk_spread_atom.txt +++ b/doc/src/compute_chunk_spread_atom.txt @@ -49,7 +49,7 @@ For inputs that are computes, they must be a compute that calculates per-chunk values. These are computes whose style names end in "/chunk". -For inputs that are fixes, they should be a a fix that calculates +For inputs that are fixes, they should be a fix that calculates per-chunk values. For example, "fix ave/chunk"_fix_ave_chunk.html or "fix ave/time"_fix_ave_time.html (assuming it is time-averaging per-chunk data). diff --git a/doc/src/compute_voronoi_atom.txt b/doc/src/compute_voronoi_atom.txt index d01f4df712..4d7bd56838 100644 --- a/doc/src/compute_voronoi_atom.txt +++ b/doc/src/compute_voronoi_atom.txt @@ -96,7 +96,7 @@ group. The argument {maxedge} of the this keyword is the largest number of edges on a single Voronoi cell face expected to occur in the sample. This keyword adds the generation of a global vector with {maxedge}+1 entries. The last entry in the vector contains the number of -faces with with more than {maxedge} edges. Since the polygon with the +faces with more than {maxedge} edges. Since the polygon with the smallest amount of edges is a triangle, entries 1 and 2 of the vector will always be zero. diff --git a/doc/src/dihedral_spherical.txt b/doc/src/dihedral_spherical.txt index 61949174df..62ba6cf9e5 100644 --- a/doc/src/dihedral_spherical.txt +++ b/doc/src/dihedral_spherical.txt @@ -47,7 +47,7 @@ division by sin(74.4)*sin(48.1) (the minima positions for theta1 and theta2). The following coefficients must be defined for each dihedral type via the "dihedral_coeff"_dihedral_coeff.html command as in the example above, or in -the Dihedral Coeffs section of a data file file read by the +the Dihedral Coeffs section of a data file read by the "read_data"_read_data.html command: n (integer >= 1) diff --git a/doc/src/dihedral_table_cut.txt b/doc/src/dihedral_table_cut.txt index 6f3f6edbcc..b72f34e36e 100644 --- a/doc/src/dihedral_table_cut.txt +++ b/doc/src/dihedral_table_cut.txt @@ -174,7 +174,7 @@ radians instead of degrees. (Note: This changes the way the forces are scaled in the 4th column of the data file.) The optional "CHECKU" keyword is followed by a filename. This allows -the user to save all of the the {Ntable} different entries in the +the user to save all of the {Ntable} different entries in the interpolated energy table to a file to make sure that the interpolated function agrees with the user's expectations. (Note: You can temporarily increase the {Ntable} parameter to a high value for this diff --git a/doc/src/dump.txt b/doc/src/dump.txt index a776ff70fc..ff1b2dc3a6 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -21,7 +21,7 @@ dump ID group-ID style N file args :pre ID = user-assigned name for the dump :ulb,l group-ID = ID of the group of atoms to be dumped :l -style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or {cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or or {local} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l +style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or {cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or {local} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l N = dump every this many timesteps :l file = name of file to write dump info to :l args = list of arguments for a particular style :l @@ -196,7 +196,7 @@ For post-processing purposes the {atom}, {local}, and {custom} text files are self-describing in the following sense. The dimensions of the simulation box are included in each snapshot. -For an orthogonal simulation box this information is is formatted as: +For an orthogonal simulation box this information is formatted as: ITEM: BOX BOUNDS xx yy zz xlo xhi @@ -619,7 +619,7 @@ should be replaced by the actual name of the variable that has been defined previously in the input script. Only an atom-style variable can be referenced, since it is the only style that generates per-atom values. Variables of style {atom} can reference individual atom -attributes, per-atom atom attributes, thermodynamic keywords, or +attributes, per-atom attributes, thermodynamic keywords, or invoke other computes, fixes, or variables when they are evaluated, so this is a very general means of creating quantities to output to a dump file. diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index 9a35956055..6be0d26463 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -310,7 +310,7 @@ NOTE: Atom and molecule IDs are stored internally as 4-byte or 8-byte signed integers, depending on how LAMMPS was compiled. When specifying the {format int} option you can use a "%d"-style format identifier in the format string and LAMMPS will convert this to the -corresponding 8-byte form it it is needed when outputting those +corresponding 8-byte form if it is needed when outputting those values. However, when specifying the {line} option or {format M string} option for those values, you should specify a format string appropriate for an 8-byte signed integer, e.g. one with "%ld", if diff --git a/doc/src/fix_ave_chunk.txt b/doc/src/fix_ave_chunk.txt index 4e036367e2..a8bdef0425 100644 --- a/doc/src/fix_ave_chunk.txt +++ b/doc/src/fix_ave_chunk.txt @@ -361,7 +361,7 @@ computes that calculate a temperature to see which ones implement a bias. The {adof} and {cdof} keywords define the values used in the degree of -freedom (DOF) formula described above for for temperature calculation +freedom (DOF) formula described above for temperature calculation for each chunk. They are only used when the {temp} value is calculated. They can be used to calculate a more appropriate temperature for some kinds of chunks. Here are 3 examples: diff --git a/doc/src/fix_halt.txt b/doc/src/fix_halt.txt index 87ad97accf..8e85dc7ea5 100644 --- a/doc/src/fix_halt.txt +++ b/doc/src/fix_halt.txt @@ -113,12 +113,11 @@ state of the system, e.g. via a "write_dump"_write_dump.html or "write_restart"_write_restart.html command. If its value is {continue}, the behavior is the same as for {soft}, -except subsequent subsequent "run"_run.html or -"minimize"_minimize.html commands are executed. This allows your -script to remedy the condition that triggered the halt, if necessary. -Note that you may wish use the "unfix"_unfix.html command on the fix -halt ID, so that the same condition is not immediately triggered in a -subsequent run. +except subsequent "run"_run.html or "minimize"_minimize.html commands +are executed. This allows your script to remedy the condition that +triggered the halt, if necessary. Note that you may wish use the +"unfix"_unfix.html command on the fix halt ID, so that the same +condition is not immediately triggered in a subsequent run. The optional {message} keyword determines whether a message is printed to the screen and logfile when the halt condition is triggered. If diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index 81404ac6a2..bfe8203b50 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -188,7 +188,7 @@ No information about this fix is written to "binary restart files"_restart.html. The "fix_modify"_fix_modify.html {energy} option is supported by this -fix to add the energy of the bias potential to the the system's +fix to add the energy of the bias potential to the system's potential energy as part of "thermodynamic output"_thermo_style.html. This fix computes a global scalar and global vector of length 12, which diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt index 185fa8f20b..daf861db92 100644 --- a/doc/src/fix_hyper_local.txt +++ b/doc/src/fix_hyper_local.txt @@ -301,7 +301,7 @@ No information about this fix is written to "binary restart files"_restart.html. The "fix_modify"_fix_modify.html {energy} option is supported by this -fix to add the energy of the bias potential to the the system's +fix to add the energy of the bias potential to the system's potential energy as part of "thermodynamic output"_thermo_style.html. This fix computes a global scalar and global vector of length 21, diff --git a/doc/src/lattice.txt b/doc/src/lattice.txt index 6f16dc5432..3b50dc044b 100644 --- a/doc/src/lattice.txt +++ b/doc/src/lattice.txt @@ -124,7 +124,7 @@ so that they describe a tilted parallelepiped. Via the {basis} keyword you add atoms, one at a time, to the unit cell. Its arguments are fractional coordinates (0.0 <= x,y,z < 1.0). The position vector x of a basis atom within the unit cell is thus a linear combination of -the the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3, +the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3, where bx,by,bz are the 3 values specified for the {basis} keyword. :line diff --git a/doc/src/molecule.txt b/doc/src/molecule.txt index 4c066b5e2e..e8b6bd8a7e 100644 --- a/doc/src/molecule.txt +++ b/doc/src/molecule.txt @@ -396,7 +396,7 @@ If flag = 0, no a,b,c,d values are listed on the line, just the If flag = 1, a,b,c are listed, where a = ID of central atom in the angle, and b,c the other two atoms in the angle. -If flag = 2, a,b are listed, where a = ID of atom in bond with the the +If flag = 2, a,b are listed, where a = ID of atom in bond with the lowest ID, and b = ID of atom in bond with the highest ID. If flag = 3, a,b,c are listed, where a = ID of central atom, diff --git a/doc/src/neigh_modify.txt b/doc/src/neigh_modify.txt index 6c4218cff5..e81393aa01 100644 --- a/doc/src/neigh_modify.txt +++ b/doc/src/neigh_modify.txt @@ -187,9 +187,9 @@ used in neighbor list construction to sort and find neighboring atoms. By default, for "neighbor style bin"_neighbor.html, LAMMPS uses bins that are 1/2 the size of the maximum pair cutoff. For "neighbor style multi"_neighbor.html, the bins are 1/2 the size of the minimum pair -cutoff. Typically these are good values values for minimizing the -time for neighbor list construction. This setting overrides the -default. If you make it too big, there is little overhead due to +cutoff. Typically these are good values for minimizing thetime for +neighbor list construction. This setting overrides the default. +If you make it too big, there is little overhead due to looping over bins, but more atoms are checked. If you make it too small, the optimal number of atoms is checked, but bin overhead goes up. If you set the binsize to 0.0, LAMMPS will use the default diff --git a/doc/src/neighbor.txt b/doc/src/neighbor.txt index 3e590eaff1..4a60f957d4 100644 --- a/doc/src/neighbor.txt +++ b/doc/src/neighbor.txt @@ -56,7 +56,7 @@ bin size is set to 1/2 of the shortest cutoff distance and multiple sets of bins are defined to search over for different atom types. This imposes some extra setup overhead, but the searches themselves may be much faster for the short-cutoff cases. See the "comm_modify -mode multi"_comm_modify.html command for a communication option option +mode multi"_comm_modify.html command for a communication option that may also be beneficial for simulations of this kind. The "neigh_modify"_neigh_modify.html command has additional options diff --git a/doc/src/package.txt b/doc/src/package.txt index a9412447b8..9e32afae0a 100644 --- a/doc/src/package.txt +++ b/doc/src/package.txt @@ -622,7 +622,7 @@ except "omp" and "mode", are ignored if LAMMPS was not built with Xeon Phi co-processor support. These settings are made automatically if the "-sf intel" "command-line switch"_Run_options.html is used. If it is not used, you must invoke the package intel command in your input -script or or via the "-pk intel" "command-line +script or via the "-pk intel" "command-line switch"_Run_options.html. For the KOKKOS package, the option defaults for GPUs are neigh = full, diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt index d5e848cd1e..0cf2519c73 100644 --- a/doc/src/pair_fep_soft.txt +++ b/doc/src/pair_fep_soft.txt @@ -201,7 +201,7 @@ model. The usage of the TIP4P pair style is documented in the "pair_lj"_pair_lj.html styles. In the soft version the parameters n, alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html command, after the specific parameters of the TIP4P water model and before the cutoffs. The -activation parameter lambda is supplied as an argument of the the +activation parameter lambda is supplied as an argument of the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and before the optional cutoffs. @@ -210,7 +210,7 @@ Style {lj/charmm/coul/long/soft} implements a soft-core version of the modified "pair_lj_charmm"_pair_charmm.html style. In the soft version the parameters n, alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html command, before the global cutoffs. The activation parameter lambda is introduced as an argument -of the the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and +of the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and before the optional eps14 and sigma14. Style {lj/class2/soft} implements a soft-core version of the 9-6 potential in diff --git a/doc/src/pair_lj_long.txt b/doc/src/pair_lj_long.txt index 4e8410d062..e371030a76 100644 --- a/doc/src/pair_lj_long.txt +++ b/doc/src/pair_lj_long.txt @@ -91,7 +91,7 @@ is to enable LAMMPS to "find" the 2 H atoms associated with each O atom. For example, if the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H atoms must have IDs 501 and 502. -See the the "Howto tip4p"_Howto_tip4p.html doc page for more +See the "Howto tip4p"_Howto_tip4p.html doc page for more information on how to use the TIP4P pair style. Note that the neighbor list cutoff for Coulomb interactions is effectively extended by a distance 2*qdist when using the TIP4P pair style, to account for diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt index 01d089b4de..7ffb16cc83 100644 --- a/doc/src/pair_vashishta.txt +++ b/doc/src/pair_vashishta.txt @@ -63,7 +63,7 @@ equally spaced in R^2 space from cutinner^2 to cutoff^2. For the two-body term in the above equation, a linear interpolation for each pairwise distance between adjacent points in the table. In practice the tabulated version can run 3-5x faster than the analytic version -with with moderate to little loss of accuracy for Ntable values +with moderate to little loss of accuracy for Ntable values between 10000 and 1000000. It is not recommended to use less than 5000 tabulation points. diff --git a/doc/src/python.txt b/doc/src/python.txt index 54d18d2f60..851183ddf4 100644 --- a/doc/src/python.txt +++ b/doc/src/python.txt @@ -480,7 +480,7 @@ information on those settings. If you use Python code which calls back to LAMMPS, via the SELF input argument explained above, there is an extra step required when building LAMMPS. LAMMPS must also be built as a shared library and -your Python function must be able to to load the Python module in +your Python function must be able to load the Python module in python/lammps.py that wraps the LAMMPS library interface. These are the same steps required to use Python by itself to wrap LAMMPS. Details on these steps are explained on the "Python"_Python_head.html diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 30ee1201d9..62112ea886 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -701,7 +701,7 @@ of 0 means the atom is still inside the box when unwrapped. A value of 2 means add 2 box lengths to get the unwrapped coordinate. A value of -1 means subtract 1 box length to get the unwrapped coordinate. LAMMPS updates these flags as atoms cross periodic boundaries during -the simulation. The "dump"_dump.html command can output atom atom +the simulation. The "dump"_dump.html command can output atom coordinates in wrapped or unwrapped form, as well as the 3 image flags. diff --git a/doc/src/server_md.txt b/doc/src/server_md.txt index 03f3db7e19..495c890c59 100644 --- a/doc/src/server_md.txt +++ b/doc/src/server_md.txt @@ -65,7 +65,7 @@ in this pseudo code is a pointer to an instance of the CSlib. See the src/MESSAGE/server_md.cpp and src/MESSAGE/fix_client_md.cpp files for details on how LAMMPS uses these messages. See the examples/COUPLE/lammps_vasp/vasp_wrapper.py file for an example of how -a quantum code (VASP) can use use these messages. +a quantum code (VASP) can use these messages. The following pseudo-code uses these values, defined as enums. diff --git a/doc/src/tad.txt b/doc/src/tad.txt index effb998f94..62407532d6 100644 --- a/doc/src/tad.txt +++ b/doc/src/tad.txt @@ -62,7 +62,7 @@ results at a specified lower temperature. A good overview of accelerated dynamics methods for such systems is given in "this review paper"_#Voter2002 from the same group. In general, these methods assume that the long-time dynamics is dominated by infrequent events i.e. the -system is is confined to low energy basins for long periods, +system is confined to low energy basins for long periods, punctuated by brief, randomly-occurring transitions to adjacent basins. TAD is suitable for infrequent-event systems, where in addition, the transition kinetics are well-approximated by harmonic diff --git a/doc/src/variable.txt b/doc/src/variable.txt index 77c1f6eeb0..e90e9bd04b 100644 --- a/doc/src/variable.txt +++ b/doc/src/variable.txt @@ -293,7 +293,7 @@ list of runs (e.g. 1000) without having to list N strings in the input script. For the {string} style, a single string is assigned to the variable. -Two differences between this this and using the {index} style exist: +Two differences between this style and using the {index} style exist: a variable with {string} style can be redefined, e.g. by another command later in the input script, or if the script is read again in a loop. The other difference is that {string} performs variable substitution even if the @@ -359,7 +359,7 @@ per-atom values is read, a non-blank line is searched for in the file. A comment character "#" can be used anywhere on a line; text starting with the comment character is stripped. Blank lines are skipped. The first "word" of a non-blank line, delimited by white-space, is read as -the count N of per-atom lines to immediately follow. N can be be the +the count N of per-atom lines to immediately follow. N can be the total number of atoms in the system, or only a subset. The next N lines have the following format @@ -931,7 +931,7 @@ with ID = 243. Or they can take a variable name, specified as v_name, where name is the name of the variable, like x\[v_myIndex\]. The variable can be of any style except {vector} or {atom} or {atomfile} variables. The variable is evaluated and the result is expected to be -numeric and is cast to an integer (i.e. 3.4 becomes 3), to use an an +numeric and is cast to an integer (i.e. 3.4 becomes 3), to use an index, which must be a value from 1 to N. Note that a "formula" cannot be used as the argument between the brackets, e.g. x\[243+10\] or x\[v_myIndex+1\] are not allowed. To do this a single variable can diff --git a/doc/src/velocity.txt b/doc/src/velocity.txt index decdf2a923..4bbbc5ad45 100644 --- a/doc/src/velocity.txt +++ b/doc/src/velocity.txt @@ -157,7 +157,7 @@ is issued. The {bias} keyword with a {yes} setting is used by {create} and {scale}, but only if the {temp} keyword is also used to specify a "compute"_compute.html that calculates temperature in a desired way. -If the temperature compute also calculates a velocity bias, the the +If the temperature compute also calculates a velocity bias, the bias is subtracted from atom velocities before the {create} and {scale} operations are performed. After the operations, the bias is added back to the atom velocities. See the "Howto diff --git a/doc/src/write_data.txt b/doc/src/write_data.txt index a8168b70a0..79e855dff3 100644 --- a/doc/src/write_data.txt +++ b/doc/src/write_data.txt @@ -106,7 +106,7 @@ written for all I,J pairs where I <= J. These coefficients will include any specific settings made in the input script up to that point. The presence of these I != J coefficients in the data file will effectively turn off the default mixing rule for the pair style. -Again, the coefficient values in the data file can can be overridden +Again, the coefficient values in the data file can be overridden in the input script after reading the data file, by specifying additional "pair_coeff"_pair_coeff.html commands for any desired I,J pairs. From 6e842ba84a8ec87ddfaa10b407d662186dd98693 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 May 2019 17:36:26 -0400 Subject: [PATCH 6/6] fix typo --- doc/src/neigh_modify.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/neigh_modify.txt b/doc/src/neigh_modify.txt index e81393aa01..c97cb53e43 100644 --- a/doc/src/neigh_modify.txt +++ b/doc/src/neigh_modify.txt @@ -187,7 +187,7 @@ used in neighbor list construction to sort and find neighboring atoms. By default, for "neighbor style bin"_neighbor.html, LAMMPS uses bins that are 1/2 the size of the maximum pair cutoff. For "neighbor style multi"_neighbor.html, the bins are 1/2 the size of the minimum pair -cutoff. Typically these are good values for minimizing thetime for +cutoff. Typically these are good values for minimizing the time for neighbor list construction. This setting overrides the default. If you make it too big, there is little overhead due to looping over bins, but more atoms are checked. If you make it too