diff --git a/examples/USER/misc/meam_spline/Si_1.meam.spline b/examples/USER/misc/meam_spline/Si_1.meam.spline new file mode 100644 index 0000000000..1ebd09cf84 --- /dev/null +++ b/examples/USER/misc/meam_spline/Si_1.meam.spline @@ -0,0 +1,63 @@ +DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000) +10 +-4.266966781858503300e+01 0.000000000000000000e+00 +1 0 1 0 +1.500000000000000000e+00 6.929943430771341000e+00 1.653321602557917600e+02 +1.833333333333333300e+00 -4.399503747408950400e-01 3.941543472528634600e+01 +2.166666666666666500e+00 -1.701233725061446700e+00 6.871065423413908100e+00 +2.500000000000000000e+00 -1.624732919215791800e+00 5.340648014033163800e+00 +2.833333333333333000e+00 -9.969641728342462100e-01 1.534811309391571000e+00 +3.166666666666667000e+00 -2.739141845072665100e-01 -6.334706186546093900e+00 +3.500000000000000000e+00 -2.499156963774082700e-02 -1.798864729909626500e+00 +3.833333333333333500e+00 -1.784331481529976400e-02 4.743496636420091500e-01 +4.166666666666666100e+00 -9.612303290166881000e-03 -4.006506271304824400e-02 +4.500000000000000000e+00 0.000000000000000000e+00 -2.394996574779807200e-01 +11 +-1.000000000000000000e+00 0.000000000000000000e+00 +1 0 0 0 +1.500000000000000000e+00 1.374674212682983900e-01 -3.227795813279568500e+00 +1.700000000000000000e+00 -1.483141815327918000e-01 -6.411648793604404900e+00 +1.899999999999999900e+00 -5.597204896096039700e-01 1.003068519633888300e+01 +2.100000000000000100e+00 -7.310964379372824100e-01 2.293461970618954700e+00 +2.299999999999999800e+00 -7.628287071954063000e-01 1.742018781618444500e+00 +2.500000000000000000e+00 -7.291769685066557000e-01 5.460640949384478700e-01 +2.700000000000000200e+00 -6.662022220044453400e-01 4.721760106467195500e-01 +2.899999999999999900e+00 -5.732830582550895200e-01 2.056894449546524200e+00 +3.100000000000000100e+00 -4.069014309729406300e-01 2.319615721086100800e+00 +3.299999999999999800e+00 -1.666155295956388300e-01 -2.497162196179187900e-01 +3.500000000000000000e+00 0.000000000000000000e+00 -1.237130660986393100e+01 +8 +7.351364478015182100e-01 6.165217237728655200e-01 +1 1 1 1 +-1.770934559908718700e+00 -1.074925682941420000e+00 -1.482768170233858500e-01 +-3.881557649503457600e-01 -2.004503493658201000e-01 -1.492100354067345500e-01 +9.946230300080272100e-01 4.142241371345077300e-01 -7.012475119623896900e-02 +2.377401824966400000e+00 8.793892953828742500e-01 -3.944355024164965900e-02 +3.760180619924772900e+00 1.266888024536562100e+00 -1.581431192239436000e-02 +5.142959414883146800e+00 1.629979548834614900e+00 2.611224310900800400e-02 +6.525738209841518900e+00 1.977379549636293600e+00 -1.378738550324104500e-01 +7.908517004799891800e+00 2.396177220616657200e+00 7.494253977092666400e-01 +10 +-3.618936018538757300e+00 0.000000000000000000e+00 +1 0 1 0 +1.500000000000000000e+00 1.250311510312851300e+00 2.790400588857243500e+01 +1.722222222222222300e+00 8.682060369372680600e-01 -4.522554291731776900e+00 +1.944444444444444400e+00 6.084604017544847900e-01 5.052931618779816800e+00 +2.166666666666666500e+00 4.875624808097850400e-01 1.180825096539679600e+00 +2.388888888888888800e+00 4.416345603457190700e-01 -6.673769465415171400e-01 +2.611111111111111200e+00 3.760976313325982700e-01 -8.938118490837722000e-01 +2.833333333333333000e+00 2.714524157414608400e-01 -5.090324763524399800e-01 +3.055555555555555400e+00 1.481440300150710900e-01 6.623665830603995300e-01 +3.277777777777777700e+00 4.854596610856590900e-02 7.403702452268122700e-01 +3.500000000000000000e+00 0.000000000000000000e+00 2.578982318481970500e+00 +8 +-1.395041572145673000e+01 1.134616739799360700e+00 +1 1 1 1 +-1.000000000000000900e+00 5.254163992149617700e+00 1.582685381253900500e+01 +-7.428367052748285900e-01 2.359149452448745100e+00 3.117611233789983400e+01 +-4.856734105496561800e-01 1.195946960915646100e+00 1.658962813584905800e+01 +-2.285101158244838800e-01 1.229952028074150000e+00 1.108360928564026400e+01 +2.865317890068852500e-02 2.035650777568434500e+00 9.088861456447702400e+00 +2.858164736258610400e-01 3.424741418405580000e+00 5.489943377538379500e+00 +5.429797683510331200e-01 4.948585892304984100e+00 -1.882291580187675700e+01 +8.001430630762056400e-01 5.617988713941801200e+00 -7.718625571850646200e+00 diff --git a/examples/USER/misc/meam_spline/TiO.meam.spline b/examples/USER/misc/meam_spline/TiO.meam.spline new file mode 100644 index 0000000000..ed2a67a962 --- /dev/null +++ b/examples/USER/misc/meam_spline/TiO.meam.spline @@ -0,0 +1,130 @@ +# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +meam/spline 2 Ti O +spline3eq +13 +-20 0 +1.742692837 3.744277175966 99.4865081627958 +2.05580176725 0.910839730906 10.8702523265355 +2.3689106975 0.388045896634 -1.55322418749562 +2.68201962775 -0.018840906533 2.43630041329215 +2.995128558 -0.248098929639 2.67912713976835 +3.30823748825 -0.264489550297 -0.125056384603077 +3.6213464185 -0.227196189283 1.10662555360438 +3.93445534875 -0.129293090176 -0.592053676745914 +4.247564279 -0.059685366933 -0.470123414607672 +4.56067320925 -0.031100025561 -0.0380739973059663 +4.8737821395 -0.013847363202 -0.0711547960695406 +5.18689106975 -0.003203412728 -0.081768292420175 +5.5 0 -0.0571422964883619 +spline3eq +5 +0.155001355787331 0 +1.9 0.533321679606674 0 +2.8 0.456402081843862 -1.60311717015859 +3.7 -0.324281383502201 1.19940299483249 +4.6 -0.474029826906675 1.47909794595154 +5.5 0 -2.49521499855605 +spline3eq +13 +0 0 +1.742692837 0 0 +2.05580176725 0 0 +2.3689106975 0 0 +2.68201962775 0 0 +2.995128558 0 0 +3.30823748825 0 0 +3.6213464185 0 0 +3.93445534875 0 0 +4.247564279 0 0 +4.56067320925 0 0 +4.8737821395 0 0 +5.18689106975 0 0 +5.5 0 0 +spline3eq +11 +-1 0 +2.055801767 1.7475279661 -525.869786904802 +2.2912215903 -5.8677963945 252.796316927755 +2.5266414136 -8.3376288737 71.7318388721015 +2.7620612369 -5.8398712842 -1.93587742753693 +2.9974810602 -3.1140648231 -39.2999192667503 +3.2329008835 -1.7257245065 14.3424136002004 +3.4683207068 -0.4428977017 -29.4925534559498 +3.7037405301 -0.1466643003 -3.18010534572236 +3.9391603534 -0.2095507945 3.33490838803603 +4.1745801767 -0.1442384563 3.71918691359508 +4.41 0 -9.66717019857564 +spline3eq +5 +-61.9827585211652 0 +1.9 11.2293641315584 0 +2.8 -27.9976343076148 122.648031332411 +3.7 -8.32979773113248 -54.3340881766381 +4.6 -1.00863195297399 3.23150064581724 +5.5 0 -5.3514242228123 +spline3eq +4 +0.00776934946045395 0.105197706160344 +-55.14233165 -0.29745568008 0.00152870603877451 +-44.7409899033333 -0.15449458722 0.00038933722543571 +-34.3396481566667 0.05098657168 0.00038124926922248 +-23.93830641 0.57342694704 0.0156639264890892 +spline3eq +5 +-0.00676745157022662 -0.0159520381982146 +-23.9928 0.297607384684645 0 +-15.9241175 0.216691597077105 -0.0024248755353942 +-7.855435 0.0637598673719069 0.00306245895013358 +0.213247499999998 -0.00183450621970427 -0.00177588407633909 +8.28193 -0.111277018874367 0 +spline3eq +10 +2.77327511656661 0 +2.055801767 -0.1485215264 72.2010867146919 +2.31737934844444 1.6845304918 -47.2744689053404 +2.57895692988889 2.0113365977 -15.1859578405326 +2.84053451133333 1.1444092747 3.33978204841873 +3.10211209277778 0.2861606803 2.587867603808 +3.36368967422222 -0.3459281126 6.14070694084556 +3.62526725566667 -0.6257480601 3.7397696717154 +3.88684483711111 -0.6119510826 4.64749084871402 +4.14842241855556 -0.3112059651 2.83275746415936 +4.41 0 -15.0612086827734 +spline3eq +5 +12.3315547862781 0 +1.9 2.62105440156724 0 +2.8 10.2850803058354 -25.439802988016 +3.7 3.23933763743897 -7.20203673434025 +4.6 -5.79049355858613 39.5509978688682 +5.5 0 -41.221771373642 +spline3eq +8 +8.33642274810572 -60.4024574736564 +-1 0.07651409193 -110.652321293778 +-0.724509054371429 0.14155824541 44.8853405500508 +-0.449018108742857 0.75788697341 -25.3065115342002 +-0.173527163114286 0.63011570378 -2.48510144915082 +0.101963782514286 0.09049597305 2.68769386908235 +0.377454728142857 -0.35741586657 -1.01558570129633 +0.652945673771428 -0.65293217647 13.4224786001212 +0.9284366194 -6.00912190653 -452.752542694929 +spline3eq +5 +0.137191606537625 -1.55094230968985 +-1 0.0513843442016519 0 +-0.5 0.0179024412245673 -2.44986494990154 +0 -0.260650876879273 3.91774583656401 +0.5 -0.190163791764901 -4.84414871911743 +1 -0.763795416646599 0 +spline3eq +8 +0 0 +-1 0 0 +-0.724509054371429 0 0 +-0.449018108742857 0 0 +-0.173527163114286 0 0 +0.101963782514286 0 0 +0.377454728142857 0 0 +0.652945673771428 0 0 +0.9284366194 0 0 diff --git a/examples/USER/misc/meam_spline/in.meam-spline.Si b/examples/USER/misc/meam_spline/in.meam-spline.Si new file mode 100644 index 0000000000..7f270ccecd --- /dev/null +++ b/examples/USER/misc/meam_spline/in.meam-spline.Si @@ -0,0 +1,22 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +create_atoms 1 box + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 + diff --git a/examples/USER/misc/meam_spline/in.meam-spline.TiO2 b/examples/USER/misc/meam_spline/in.meam-spline.TiO2 new file mode 100644 index 0000000000..06c8b7f8cd --- /dev/null +++ b/examples/USER/misc/meam_spline/in.meam-spline.TiO2 @@ -0,0 +1,92 @@ +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable by equal ${a}*${ny} +variable bz equal ${c}*${nz} +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +create_box 2 box_vide + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 & + orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 & + a1 1.0 0.0 0.0 & + a2 0.0 1.0 0.0 & + a3 0.0 0.0 ${ca} & + basis 0.0 0.0 0.0 & + basis 0.5 0.5 0.5 + +create_atoms 2 region box_vide + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 & + orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 & + a1 1.0 0.0 0.0 & + a2 0.0 1.0 0.0 & + a3 0.0 0.0 ${ca} & + basis 0.30478 0.30478 0.0 & + basis 0.69522 0.69522 0.0 & + basis 0.19522 0.80478 0.5 & + basis 0.80478 0.19522 0.5 + +create_atoms 1 region box_vide + + +mass 1 16.00 +group Oxy type 1 + +mass 2 47.867 +group Ti type 2 + +velocity all create ${T_depart} 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 + diff --git a/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.1 b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.1 new file mode 100644 index 0000000000..ebf0855029 --- /dev/null +++ b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.1 @@ -0,0 +1,88 @@ +LAMMPS (13 Apr 2017) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +Lattice spacing in x,y,z = 3.98 3.98 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading potential file Si_1.meam.spline with DATE: 2012-02-01 +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.892 | 3.892 | 3.892 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 500 -1847.729 0 -1815.4786 1813162.7 + 50 1934.0932 -1940.8016 0 -1816.051 -48657.676 + 100 2570.1286 -1984.8725 0 -1819.0971 8002.4248 + 150 2566.7917 -1990.2724 0 -1824.7123 16819.447 + 200 2555.1319 -1995.2233 0 -1830.4152 5891.5313 + 250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172 + 300 2381.4836 -1994.2492 0 -1840.6415 16508.04 + 350 2330.8663 -1996.6588 0 -1846.3161 24194.447 + 400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709 + 450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019 + 500 2211.4385 -2006.9846 0 -1864.345 4152.4867 +Loop time of 5.13837 on 1 procs for 500 steps with 500 atoms + +Performance: 8.407 ns/day, 2.855 hours/ns, 97.307 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0952 | 5.0952 | 5.0952 | 0.0 | 99.16 +Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.51 +Comm | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 0.12 +Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 +Modify | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.16 +Other | | 0.00187 | | | 0.04 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1767 ave 1767 max 1767 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18059 ave 18059 max 18059 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 36118 ave 36118 max 36118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36118 +Ave neighs/atom = 72.236 +Neighbor list builds = 14 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.4 b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.4 new file mode 100644 index 0000000000..3f059d7cee --- /dev/null +++ b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.4 @@ -0,0 +1,88 @@ +LAMMPS (13 Apr 2017) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +Lattice spacing in x,y,z = 3.98 3.98 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading potential file Si_1.meam.spline with DATE: 2012-02-01 +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.861 | 3.861 | 3.861 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 500 -1847.729 0 -1815.4786 1813162.7 + 50 1923.4262 -1940.0936 0 -1816.0311 -38700.835 + 100 2535.2542 -1982.6249 0 -1819.0989 10216.821 + 150 2592.8247 -1992.1569 0 -1824.9176 4839.3385 + 200 2484.7391 -1990.8452 0 -1830.5775 14040.141 + 250 2597.4401 -2003.1619 0 -1835.625 1261.5199 + 300 2513.0793 -2002.942 0 -1840.8463 6690.9815 + 350 2390.933 -2001.0761 0 -1846.859 -4880.1146 + 400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391 + 450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151 + 500 2303.0918 -2014.0693 0 -1865.518 -9995.1789 +Loop time of 1.46588 on 4 procs for 500 steps with 500 atoms + +Performance: 29.470 ns/day, 0.814 hours/ns, 341.093 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4273 | 1.4292 | 1.432 | 0.1 | 97.50 +Neigh | 0.0068567 | 0.0070301 | 0.0073655 | 0.2 | 0.48 +Comm | 0.019111 | 0.022127 | 0.024148 | 1.2 | 1.51 +Output | 0.00023174 | 0.00024784 | 0.00029206 | 0.0 | 0.02 +Modify | 0.005043 | 0.0052016 | 0.0054417 | 0.2 | 0.35 +Other | | 0.002066 | | | 0.14 + +Nlocal: 125 ave 131 max 118 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 979.25 ave 986 max 975 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 4541.75 ave 4712 max 4362 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +FullNghs: 9083.5 ave 9485 max 8601 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 36334 +Ave neighs/atom = 72.668 +Neighbor list builds = 14 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 new file mode 100644 index 0000000000..aaeadec668 --- /dev/null +++ b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 @@ -0,0 +1,248 @@ +LAMMPS (13 Apr 2017) + using 1 OpenMP thread(s) per MPI task +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti +Reading potential file TiO.meam.spline with DATE: 2016-06-05 + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 +Neighbor list info ... + update every 2 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 10 10 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 + 10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15 + 20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15 + 30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15 + 40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15 + 50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15 + 60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15 + 70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15 + 80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15 + 90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15 + 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 +Loop time of 38.7948 on 1 procs for 100 steps with 2376 atoms + +Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 38.774 | 38.774 | 38.774 | 0.0 | 99.95 +Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 0.03 +Comm | 0.0039313 | 0.0039313 | 0.0039313 | 0.0 | 0.01 +Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 +Modify | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.01 +Other | | 0.001809 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4479 ave 4479 max 4479 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106396 ave 106396 max 106396 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212792 ave 212792 max 212792 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212792 +Ave neighs/atom = 89.5589 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 + 101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 +Loop time of 0.814693 on 1 procs for 1 steps with 2376 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14511.4866189 -14511.4866189 -14517.4235162 + Force two-norm initial, final = 5602.25 5486.97 + Force max component initial, final = 5232.05 5109.43 + Final line search alpha, max atom move = 1.9113e-07 0.000976563 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 99.95 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003347 | | | 0.04 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4449 ave 4449 max 4449 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105639 ave 105639 max 105639 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 211278 ave 211278 max 211278 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 211278 +Ave neighs/atom = 88.9217 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 + 50 1155.2849 30650.319 -14678.807 354.6642 -14324.143 27.608688 27.60914 32.375311 24678.15 + 100 790.03926 99869.991 -14678.858 242.5364 -14436.322 27.777994 27.77799 32.017001 24704.857 + 150 938.86463 -21488.442 -14803.782 288.22472 -14515.557 27.996584 27.995139 31.67008 24822.003 + 200 420.11331 -790.80799 -14671.687 128.97178 -14542.715 28.126911 28.125909 31.431033 24864.93 + 250 352.18149 -3244.2491 -14665.007 108.1172 -14556.889 28.222686 28.223673 31.238649 24883.078 + 300 622.91245 3657.7097 -14758.201 191.22967 -14566.972 28.301771 28.30503 31.07216 24891.363 + 350 888.25374 26274.358 -14852.568 272.68754 -14579.881 28.370312 28.375107 30.937051 24904.656 + 400 735.44163 63109.066 -14823.872 225.77532 -14598.097 28.446905 28.45227 30.838015 24959.642 + 450 804.81905 6221.0364 -14861.113 247.07369 -14614.039 28.543942 28.548719 30.775793 25078.977 + 500 628.19106 -33912.026 -14814.726 192.85016 -14621.876 28.611997 28.615169 30.74081 25168.642 +Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms + +Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 175.9 | 175.9 | 175.9 | 0.0 | 99.85 +Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.10 +Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.01 +Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 +Modify | 0.067142 | 0.067142 | 0.067142 | 0.0 | 0.04 +Other | | 0.00828 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4358 ave 4358 max 4358 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 102634 ave 102634 max 102634 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 205268 ave 205268 max 205268 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 205268 +Ave neighs/atom = 86.3923 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:03:37 diff --git a/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 new file mode 100644 index 0000000000..6c2c949acb --- /dev/null +++ b/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 @@ -0,0 +1,248 @@ +LAMMPS (13 Apr 2017) + using 1 OpenMP thread(s) per MPI task +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti +Reading potential file TiO.meam.spline with DATE: 2016-06-05 + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 +Neighbor list info ... + update every 2 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 10 10 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.922 | 3.922 | 3.922 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 + 10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15 + 20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15 + 30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15 + 40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15 + 50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15 + 60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15 + 70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15 + 80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15 + 90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15 + 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 +Loop time of 8.92317 on 4 procs for 100 steps with 2376 atoms + +Performance: 0.194 ns/day, 123.933 hours/ns, 11.207 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.8912 | 8.9 | 8.9064 | 0.2 | 99.74 +Neigh | 0.0027034 | 0.0028808 | 0.0032032 | 0.4 | 0.03 +Comm | 0.010964 | 0.017648 | 0.026568 | 5.0 | 0.20 +Output | 0.00037575 | 0.00047809 | 0.00053835 | 0.0 | 0.01 +Modify | 0.00099134 | 0.001001 | 0.0010085 | 0.0 | 0.01 +Other | | 0.001162 | | | 0.01 + +Nlocal: 594 ave 599 max 589 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 2290.25 ave 2296 max 2282 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 26671.5 ave 26934 max 26495 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 53343 ave 53828 max 52922 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 213372 +Ave neighs/atom = 89.803 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 + 101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 +Loop time of 0.193516 on 4 procs for 1 steps with 2376 atoms + +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14509.46351 -14509.46351 -14515.3978891 + Force two-norm initial, final = 5602.69 5487.77 + Force max component initial, final = 5235.27 5113.06 + Final line search alpha, max atom move = 1.91012e-07 0.000976657 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.19287 | 0.19299 | 0.19318 | 0.0 | 99.73 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00014043 | 0.00033247 | 0.00045896 | 0.0 | 0.17 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001886 | | | 0.10 + +Nlocal: 594 ave 601 max 586 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 2263.25 ave 2271 max 2251 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 26425.8 ave 26807 max 26121 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 52851.5 ave 53580 max 52175 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 211406 +Ave neighs/atom = 88.9756 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 3.937 | 3.937 | 3.937 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 + 50 1157.347 29332.549 -14679.321 355.29725 -14324.024 27.60903 27.609325 32.375509 24678.772 + 100 777.55858 101883.12 -14674.854 238.70492 -14436.149 27.778518 27.777373 32.017262 24704.976 + 150 945.49014 -18305.383 -14806.687 290.25871 -14516.428 27.998313 27.99535 31.670225 24823.838 + 200 427.46608 -4045.0095 -14674.887 131.22903 -14543.658 28.130283 28.127147 31.431578 24869.438 + 250 362.82166 -7283.1332 -14669.07 111.38365 -14557.687 28.225232 28.222707 31.238451 24884.314 + 300 626.2858 7228.0309 -14760.128 192.26526 -14567.862 28.302384 28.299949 31.070038 24885.734 + 350 859.84293 30084.735 -14845.064 263.96563 -14581.099 28.372349 28.369334 30.934424 24899.261 + 400 755.26136 54745.408 -14830.701 231.85983 -14598.842 28.450301 28.448361 30.836159 24957.691 + 450 802.52344 5690.2863 -14860.193 246.36895 -14613.824 28.542311 28.541672 30.773339 25069.354 + 500 631.84734 -31473.795 -14816.101 193.97261 -14622.128 28.605857 28.605891 30.737955 25152.746 +Loop time of 39.7881 on 4 procs for 500 steps with 2376 atoms + +Performance: 0.217 ns/day, 110.522 hours/ns, 12.567 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 39.617 | 39.633 | 39.653 | 0.2 | 99.61 +Neigh | 0.043624 | 0.046792 | 0.051708 | 1.4 | 0.12 +Comm | 0.05215 | 0.072616 | 0.092142 | 5.6 | 0.18 +Output | 0.00042915 | 0.00045079 | 0.00051546 | 0.0 | 0.00 +Modify | 0.029836 | 0.030341 | 0.03094 | 0.2 | 0.08 +Other | | 0.004489 | | | 0.01 + +Nlocal: 594 ave 606 max 582 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 2226 ave 2238 max 2214 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 25652.8 ave 26129 max 25153 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +FullNghs: 51305.5 ave 52398 max 50251 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 205222 +Ave neighs/atom = 86.3729 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:00:49