diff --git a/examples/PACKAGES/meam_spline/Si_1.meam.spline b/examples/PACKAGES/meam_spline/Si_1.meam.spline deleted file mode 100644 index 1ebd09cf84..0000000000 --- a/examples/PACKAGES/meam_spline/Si_1.meam.spline +++ /dev/null @@ -1,63 +0,0 @@ -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/PACKAGES/meam_spline/Si_1.meam.spline b/examples/PACKAGES/meam_spline/Si_1.meam.spline new file mode 120000 index 0000000000..579ab4941b --- /dev/null +++ b/examples/PACKAGES/meam_spline/Si_1.meam.spline @@ -0,0 +1 @@ +../../../potentials/Si_1.meam.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline deleted file mode 100644 index 78db9aeabc..0000000000 --- a/examples/PACKAGES/meam_spline/TiO.meam.spline +++ /dev/null @@ -1,130 +0,0 @@ -# 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/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline new file mode 120000 index 0000000000..dbc2a1c059 --- /dev/null +++ b/examples/PACKAGES/meam_spline/TiO.meam.spline @@ -0,0 +1 @@ +../../../potentials/TiO.meam.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_spline/in.meam-spline.Si b/examples/PACKAGES/meam_spline/in.meam-spline.Si index 7f270ccecd..d0ca807209 100644 --- a/examples/PACKAGES/meam_spline/in.meam-spline.Si +++ b/examples/PACKAGES/meam_spline/in.meam-spline.Si @@ -1,13 +1,13 @@ # Si fcc phase -units metal -boundary p p p +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 +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 diff --git a/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 b/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 index 06c8b7f8cd..05e3a1ed24 100644 --- a/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 +++ b/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 @@ -1,4 +1,4 @@ -# +# variable T_depart equal 300 @@ -17,13 +17,13 @@ variable by equal ${a}*${ny} variable bz equal ${c}*${nz} # ======================================================================= -units metal -atom_style atomic +units metal +atom_style atomic dimension 3 boundary p p p -lattice sc 1.0 +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 @@ -31,15 +31,15 @@ create_box 2 box_vide #region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} # titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 & +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 + basis 0.5 0.5 0.5 -create_atoms 2 region box_vide +create_atoms 2 region box_vide # Oxygen atoms lattice custom ${a} origin 0.0 0.0 0.0 & @@ -49,42 +49,42 @@ lattice custom ${a} origin 0.0 0.0 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 + basis 0.19522 0.80478 0.5 & + basis 0.80478 0.19522 0.5 + +create_atoms 1 region box_vide -create_atoms 1 region box_vide - mass 1 16.00 group Oxy type 1 -mass 2 47.867 -group Ti type 2 +mass 2 47.867 +group Ti type 2 -velocity all create ${T_depart} 277387 +velocity all create ${T_depart} 277387 -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes +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 +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 +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z -fix 3 all nve -run 100 +fix 3 all nve +run 100 -unfix 3 +unfix 3 fix 1 all box/relax tri 0.0 vmax 0.001 minimize 1.0e-3 1.0e-5 1000 10000 -unfix 1 +unfix 1 reset_timestep 0 thermo 50 fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 new file mode 100644 index 0000000000..37c24cb574 --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + 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 + using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9) + create_atoms CPU = 0.000 seconds + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading meam/spline 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 = 0 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) = 3.902 | 3.902 | 3.902 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 3.06076 on 1 procs for 500 steps with 500 atoms + +Performance: 14.114 ns/day, 1.700 hours/ns, 163.358 timesteps/s, 81.679 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.03 | 3.03 | 3.03 | 0.0 | 99.00 +Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.68 +Comm | 0.0045293 | 0.0045293 | 0.0045293 | 0.0 | 0.15 +Output | 0.00020334 | 0.00020334 | 0.00020334 | 0.0 | 0.01 +Modify | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.13 +Other | | 0.001352 | | | 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: 0:00:03 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 new file mode 100644 index 0000000000..23edd44d4b --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + 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 + using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9) + create_atoms CPU = 0.000 seconds + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading meam/spline 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 = 0 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) = 3.866 | 3.866 | 3.866 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 0.845261 on 4 procs for 500 steps with 500 atoms + +Performance: 51.108 ns/day, 0.470 hours/ns, 591.533 timesteps/s, 295.767 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.82311 | 0.82403 | 0.82556 | 0.1 | 97.49 +Neigh | 0.0054304 | 0.0055826 | 0.0058949 | 0.2 | 0.66 +Comm | 0.0095108 | 0.011321 | 0.012448 | 1.0 | 1.34 +Output | 0.00019703 | 0.0002108 | 0.00024574 | 0.0 | 0.02 +Modify | 0.0026442 | 0.002759 | 0.0028243 | 0.1 | 0.33 +Other | | 0.001353 | | | 0.16 + +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: 0:00:00 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 new file mode 100644 index 0000000000..5a96bb3d98 --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 @@ -0,0 +1,253 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + 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 + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +# 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 + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + + +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 meam/spline 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) = 5.175 | 5.175 | 5.175 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 25.3398 on 1 procs for 100 steps with 2376 atoms + +Performance: 0.068 ns/day, 351.941 hours/ns, 3.946 timesteps/s, 9.377 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.324 | 25.324 | 25.324 | 0.0 | 99.94 +Neigh | 0.0079644 | 0.0079644 | 0.0079644 | 0.0 | 0.03 +Comm | 0.0030695 | 0.0030695 | 0.0030695 | 0.0 | 0.01 +Output | 0.00032829 | 0.00032829 | 0.00032829 | 0.0 | 0.00 +Modify | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.01 +Other | | 0.00137 | | | 0.01 + +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 = 89.558923 +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 +Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization +Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 0.515558 on 1 procs for 1 steps with 2376 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14511.4866189158 -14511.4866189158 -14517.4235162115 + Force two-norm initial, final = 5602.2481 5486.9746 + Force max component initial, final = 5232.0514 5109.4284 + Final line search alpha, max atom move = 1.9112962e-07 0.00097656312 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.51518 | 0.51518 | 0.51518 | 0.0 | 99.93 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 6.888e-05 | 6.888e-05 | 6.888e-05 | 0.0 | 0.01 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003093 | | | 0.06 + +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 = 88.921717 +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) = 5.19 | 5.19 | 5.19 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 1155.2878 30637.502 -14678.803 354.6651 -14324.138 27.608715 27.609165 32.375366 24678.238 + 100 790.04907 99856.609 -14678.837 242.53941 -14436.297 27.777983 27.777976 32.017141 24704.942 + 150 938.88715 -21502.296 -14803.769 288.23164 -14515.537 27.996567 27.995118 31.67022 24822.079 + 200 420.1181 -791.77075 -14671.671 128.97325 -14542.698 28.126851 28.125845 31.431177 24864.936 + 250 352.17802 -3234.483 -14664.99 108.11613 -14556.874 28.222575 28.223558 31.238791 24882.993 + 300 622.92198 3667.4381 -14758.193 191.23259 -14566.96 28.301663 28.304917 31.072279 24891.264 + 350 888.27299 26277.515 -14852.568 272.69345 -14579.875 28.370265 28.375054 30.937123 24904.626 + 400 735.44199 63107.92 -14823.872 225.77543 -14598.097 28.44692 28.452281 30.838022 24959.67 + 450 804.82182 6213.5499 -14861.115 247.07454 -14614.04 28.543993 28.548769 30.775738 25079.021 + 500 628.1908 -33923.393 -14814.724 192.85008 -14621.874 28.612082 28.615255 30.740711 25168.712 +Loop time of 112.349 on 1 procs for 500 steps with 2376 atoms + +Performance: 0.077 ns/day, 312.081 hours/ns, 4.450 timesteps/s, 10.574 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.82 +Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.12 +Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.01 +Output | 0.00029334 | 0.00029334 | 0.00029334 | 0.0 | 0.00 +Modify | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.05 +Other | | 0.005153 | | | 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 = 86.392256 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:02:19 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 new file mode 100644 index 0000000000..f5ec6e5d8e --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 @@ -0,0 +1,253 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + 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 + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +# 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 + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + + +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 meam/spline 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) = 3.934 | 3.934 | 3.934 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 6.2168 on 4 procs for 100 steps with 2376 atoms + +Performance: 0.278 ns/day, 86.344 hours/ns, 16.085 timesteps/s, 38.219 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.1958 | 6.2012 | 6.2089 | 0.2 | 99.75 +Neigh | 0.0021079 | 0.0021422 | 0.0021639 | 0.0 | 0.03 +Comm | 0.0038617 | 0.011586 | 0.017042 | 4.9 | 0.19 +Output | 0.00027671 | 0.00029064 | 0.00032183 | 0.0 | 0.00 +Modify | 0.00078288 | 0.0008221 | 0.00085066 | 0.0 | 0.01 +Other | | 0.0007406 | | | 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 0 1 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 = 89.80303 +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 +Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization +Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 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 0.129231 on 4 procs for 1 steps with 2376 atoms + +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14509.4635100091 -14509.4635100091 -14515.3978891321 + Force two-norm initial, final = 5602.6938 5487.7658 + Force max component initial, final = 5235.2654 5113.0611 + Final line search alpha, max atom move = 1.9101228e-07 0.00097665746 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12891 | 0.12896 | 0.129 | 0.0 | 99.79 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 5.5406e-05 | 9.5992e-05 | 0.00015051 | 0.0 | 0.07 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001737 | | | 0.13 + +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 = 88.975589 +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) = 3.95 | 3.95 | 3.95 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 1157.3495 29319.762 -14679.318 355.29803 -14324.02 27.609057 27.60935 32.375563 24678.86 + 100 777.56728 101869.39 -14674.833 238.70759 -14436.125 27.778509 27.77736 32.017401 24705.064 + 150 945.51255 -18319.494 -14806.675 290.26559 -14516.409 27.998296 27.995331 31.670366 24823.916 + 200 427.47153 -4045.9984 -14674.872 131.2307 -14543.641 28.130223 28.127085 31.431723 24869.445 + 250 362.817 -7274.2701 -14669.054 111.38222 -14557.672 28.225123 28.222595 31.238594 24884.233 + 300 626.29209 7236.0808 -14760.119 192.26719 -14567.852 28.302278 28.299838 31.070157 24885.639 + 350 859.86407 30087.808 -14845.065 263.97212 -14581.093 28.372301 28.369278 30.934494 24899.226 + 400 755.2581 54745.968 -14830.701 231.85883 -14598.842 28.450314 28.448368 30.836162 24957.71 + 450 802.52878 5682.9998 -14860.196 246.37059 -14613.826 28.542362 28.541716 30.773281 25069.392 + 500 631.84048 -31484.881 -14816.098 193.97051 -14622.127 28.605943 28.605973 30.737856 25152.813 +Loop time of 27.3207 on 4 procs for 500 steps with 2376 atoms + +Performance: 0.316 ns/day, 75.891 hours/ns, 18.301 timesteps/s, 43.484 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.21 | 27.221 | 27.237 | 0.2 | 99.64 +Neigh | 0.036501 | 0.036849 | 0.037083 | 0.1 | 0.13 +Comm | 0.02089 | 0.036492 | 0.047866 | 5.1 | 0.13 +Output | 0.00023096 | 0.00024391 | 0.00027788 | 0.0 | 0.00 +Modify | 0.022565 | 0.022706 | 0.022764 | 0.1 | 0.08 +Other | | 0.003102 | | | 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 = 86.372896 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:00:33 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 deleted file mode 100644 index ebf0855029..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 +++ /dev/null @@ -1,88 +0,0 @@ -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/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 deleted file mode 100644 index 3f059d7cee..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 +++ /dev/null @@ -1,88 +0,0 @@ -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/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 deleted file mode 100644 index aaeadec668..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 +++ /dev/null @@ -1,248 +0,0 @@ -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/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 deleted file mode 100644 index 6c2c949acb..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 +++ /dev/null @@ -1,248 +0,0 @@ -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 diff --git a/potentials/TiO.meam.spline b/potentials/TiO.meam.spline index e2b2bd7a53..1de0f7eb49 100644 --- a/potentials/TiO.meam.spline +++ b/potentials/TiO.meam.spline @@ -1,4 +1,4 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 UNITS: metal CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +# Ti-O cubic spline potential where O is in the dilute limit. UNITS: metal DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle meam/spline 2 Ti O spline3eq 13