diff --git a/examples/crack/in.crack b/examples/crack/in.crack index 9771b5d348..4618e317ec 100644 --- a/examples/crack/in.crack +++ b/examples/crack/in.crack @@ -3,7 +3,7 @@ dimension 2 boundary s s p -atom_style atomic +atom_style hybrid atomic neighbor 0.3 bin neigh_modify delay 5 @@ -46,7 +46,7 @@ set upper atom 5 # initial velocities -temperature new mobile full +compute new mobile temp velocity mobile create 0.01 887723 temp new velocity upper set 0.0 0.02 0.0 velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes diff --git a/examples/flow/in.flow.couette b/examples/flow/in.flow.couette index ed9cb5ebc8..561150b749 100644 --- a/examples/flow/in.flow.couette +++ b/examples/flow/in.flow.couette @@ -3,7 +3,7 @@ dimension 2 boundary p s p -atom_style atomic +atom_style hybrid atomic neighbor 0.3 bin neigh_modify delay 5 @@ -37,7 +37,7 @@ set upper atom 3 # initial velocities -temperature mobile flow full +compute mobile flow temp velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 diff --git a/examples/flow/in.flow.poiss b/examples/flow/in.flow.poiss index 799166db3b..3a0ce9c95d 100644 --- a/examples/flow/in.flow.poiss +++ b/examples/flow/in.flow.poiss @@ -3,7 +3,7 @@ dimension 2 boundary p s p -atom_style atomic +atom_style hybrid atomic neighbor 0.3 bin neigh_modify delay 5 @@ -37,7 +37,7 @@ set upper atom 3 # initial velocities -temperature mobile flow full +compute mobile flow temp velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 diff --git a/examples/friction/in.friction b/examples/friction/in.friction index f62e422368..0057a476dd 100644 --- a/examples/friction/in.friction +++ b/examples/friction/in.friction @@ -3,7 +3,7 @@ dimension 2 boundary p s p -atom_style atomic +atom_style hybrid atomic neighbor 0.3 bin neigh_modify delay 5 @@ -59,7 +59,7 @@ set hi-fixed atom 4 # initial velocities -temperature new mobile partial 0 1 0 +compute new mobile temp/partial 0 1 0 velocity mobile create 0.1 482748 temp new velocity hi set 1.0 0.0 0.0 sum yes diff --git a/examples/indent/in.indent b/examples/indent/in.indent index 19bc47e12d..c88143c92e 100644 --- a/examples/indent/in.indent +++ b/examples/indent/in.indent @@ -3,7 +3,7 @@ dimension 2 boundary p s p -atom_style atomic +atom_style hybrid atomic neighbor 0.3 bin neigh_modify delay 5 @@ -31,7 +31,7 @@ set lower atom 2 # initial velocities -temperature new mobile full +compute new mobile temp velocity mobile create 0.2 482748 temp new fix 1 all nve fix 2 lower setforce 0.0 0.0 0.0 diff --git a/examples/meam/data.sic b/examples/meam/data.sic new file mode 100644 index 0000000000..fa50c14803 --- /dev/null +++ b/examples/meam/data.sic @@ -0,0 +1,138 @@ +Position data for Silicon-Carbon system + + 128 atoms + 2 atom types + -6.00 5.97232152 xlo xhi + -6.00 5.97232152 ylo yhi + -6.00 5.97232152 zlo zhi + + Atoms + +1 2 -2.9378454 -4.4592615 -4.8109196 +2 2 5.6222143 -2.7335026 -1.7157569 +3 2 -2.6614623 -5.5431059 1.6353686 +4 2 -5.4326838 -4.6174577 5.9452279 +5 2 5.8679239 -0.1120535 -3.5839373 +6 2 -3.7174621 -0.6623311 -0.3714789 +7 2 -5.0724728 -2.5671623 4.4103461 +8 2 -3.3951436 0.9341126 4.9310702 +9 2 -5.4347593 1.9523767 -5.6180938 +10 2 -4.5884719 2.2904528 -1.0597739 +11 2 -5.9058662 0.6212406 2.0127574 +12 2 -4.7680660 0.1965740 4.3267764 +13 2 -5.4228882 5.2569673 -4.5162920 +14 2 -5.2683965 -5.9193658 -2.8648668 +15 2 -2.8610884 1.0484664 2.0299077 +16 2 -4.0711084 5.3133026 3.8009514 +17 2 -0.1947147 -4.1677696 -5.6950931 +18 2 -2.9892710 -3.1647368 -1.6173910 +19 2 -0.9129311 -4.3819066 -0.1601859 +20 2 -2.4513693 -5.2466501 4.8882912 +21 2 -2.8879952 -0.1633446 -3.3401150 +22 1 -4.6738762 -1.3807254 -2.2946777 +23 2 -0.6973948 -1.4885343 0.6005156 +24 1 -2.7392164 -2.4774843 0.2387186 +25 2 -2.6551254 -2.7229952 2.6350264 +26 1 -3.4644263 -4.6028144 3.3817786 +27 2 0.7227614 -2.0709446 2.9214737 +28 1 -2.1000577 -3.2131296 5.7273437 +29 2 -3.1057649 2.3204819 -2.2725622 +30 1 -2.2298751 0.7168389 -1.3107201 +31 2 -1.8698261 1.4006751 0.7265108 +32 1 -4.1103409 -0.7093340 1.9341753 +33 2 -0.3505581 3.2707182 -0.2880656 +34 1 -3.4045407 -1.4383961 4.3903527 +35 2 -3.0940529 1.4132478 -5.3635505 +36 1 -4.4560663 1.2072875 -3.7310176 +37 2 -2.6061002 4.6373499 -4.6903941 +38 1 -3.3477444 4.6768137 -2.6284678 +39 2 0.8121697 4.8602418 -4.6710946 +40 1 -2.5756922 3.3740738 -0.2136350 +41 2 -0.3867976 5.8745611 -2.1119905 +42 1 -1.6766249 1.3374292 3.8741477 +43 2 -0.8770613 3.3735941 4.3846975 +44 1 -1.8609254 3.3158245 -5.9786556 +45 1 -5.2732321 -4.6073253 -0.9581754 +46 1 -2.7888697 -5.6910152 -0.7922023 +47 1 -2.4717165 4.5801880 2.5083210 +48 1 -3.8819950 5.8456589 -5.7563384 +49 2 2.2314782 -2.7729214 -5.2356862 +50 2 0.2981976 -3.1385279 -3.1608167 +51 2 2.8810785 -3.4658695 -0.5823196 +52 2 0.2509625 -5.7595229 2.7389761 +53 2 -0.2934120 -0.8029431 -3.3698507 +54 1 -1.0075690 -2.0481922 -1.9419298 +55 2 2.0729069 1.4922441 -2.3898096 +56 1 1.1110944 -3.2004208 0.9491078 +57 2 1.6774298 -0.7901860 2.5158773 +58 1 -0.8342297 -4.3342518 2.0971458 +59 2 3.2747406 -1.3107897 4.7884706 +60 1 1.7126246 -3.3691471 4.5581012 +61 2 0.4770605 1.7769008 -5.3339915 +62 1 0.2944391 0.5892781 -2.2030106 +63 2 2.2039275 3.1557557 -2.0276796 +64 1 -0.0404494 0.4767818 1.0396418 +65 2 1.1395867 2.3763443 2.3481007 +66 1 -0.9738374 -1.6325161 3.7538567 +67 2 -0.3291998 0.2996990 5.2770809 +68 1 -1.6185604 -0.3964274 -5.1771220 +69 2 2.5999949 -5.1977715 5.8230717 +70 1 -1.6270675 2.3210900 -3.6299941 +71 2 3.6532700 4.9282597 -5.4319276 +72 1 0.0788934 4.0241037 -2.5011530 +73 2 2.8556507 2.6168653 2.1125546 +74 1 0.9738989 2.6255364 4.3412121 +75 2 3.7452938 3.4521356 4.5946426 +76 1 2.0805182 4.7039015 5.3280260 +77 1 -1.0324174 -5.8155041 -4.3265820 +78 1 0.7622442 -4.3631629 -1.3156572 +79 1 0.3263684 3.9937357 1.6172321 +80 1 -0.4350105 -5.7997058 4.5959134 +81 2 3.9161132 -4.6052788 -3.3191717 +82 2 1.9240657 5.7345079 -1.9754251 +83 2 -5.9794488 -4.2369359 1.8646522 +84 2 4.3339975 -4.4845227 5.3737440 +85 2 2.2755456 -0.6327737 -5.7931837 +86 1 1.8728190 -1.5504906 -3.4560010 +87 2 3.4558100 -1.1054068 -1.8333071 +88 1 4.3788172 -1.9466494 -0.3284637 +89 2 2.5999235 -3.7548996 2.5740569 +90 1 3.9983910 -4.4856603 1.1968663 +91 2 -5.7295580 -2.1475672 -5.9963645 +92 1 4.2664051 -2.6988975 -5.8005478 +93 2 4.5254685 2.2906832 -3.4765798 +94 1 2.3603088 1.3416442 -4.4173836 +95 2 4.7767057 1.4061217 -0.7524620 +96 1 1.8072666 -0.7835973 -0.4581995 +97 2 4.4745018 0.3736224 2.1068274 +98 1 3.6081170 -1.7315713 2.4019053 +99 2 4.6281423 -0.2865409 4.4756524 +100 1 1.7975239 0.2893530 4.2330830 +101 2 5.8341452 4.4986472 -5.9664541 +102 1 3.2401308 4.1655227 -3.5070029 +103 2 4.8720339 4.8709982 -2.3364366 +104 1 3.5526476 1.2262752 0.6926826 +105 2 -5.8173342 4.5420479 1.5578881 +106 1 3.9683224 1.5441137 3.8284375 +107 2 -5.5349308 1.9067049 3.7504113 +108 1 4.4728615 2.6415574 -5.5952809 +109 1 1.7000950 -4.8115440 -4.1953920 +110 1 1.7221527 4.1878404 -0.3712681 +111 1 3.9218156 4.5935583 1.3263407 +112 1 3.1310195 -5.8922481 3.6001155 +113 1 4.7558719 -2.2877771 -3.4742052 +114 1 -5.5050300 -2.7027381 0.8748867 +115 1 5.8418594 -4.6064370 3.8714113 +116 1 -4.7516868 -3.1691984 -4.4099768 +117 1 3.9404971 0.7188702 -2.2898786 +118 1 -5.6869740 0.2042380 -0.1916738 +119 1 5.8949589 -1.2422560 3.1201292 +120 1 5.9675804 -0.0712572 5.8964022 +121 1 -5.6208517 3.3600036 -2.9493510 +122 1 5.2065263 3.4517912 -0.3800894 +123 1 -4.6994522 2.5489583 1.8297431 +124 1 -4.0758407 3.0726196 5.0647973 +125 1 4.1587591 -5.0896820 -1.1443498 +126 1 -4.6963753 -5.7429833 1.1357818 +127 1 5.5994192 4.6887008 3.5948264 +128 1 5.0988369 -5.3774409 -4.9051267 diff --git a/examples/meam/in.shear_meam b/examples/meam/in.shear_meam new file mode 100644 index 0000000000..65ba73915b --- /dev/null +++ b/examples/meam/in.shear_meam @@ -0,0 +1,70 @@ +# 3d metal shear simulation with MEAM potential + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 & + origin 0.5 0 0 +create_atoms 1 + +pair_style meam +pair_coeff * * library.meam Ni4 ni.meam Ni4 Ni4 Ni4 + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +group upper region upper +group boundary union lower upper +group mobile subtract all boundary + +set lower atom 2 +set upper atom 3 + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d + +timestep 0.001 +run 100 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +dump 1 all atom 10 dump.shear +thermo 100 +thermo_modify temp new2d + +reset_timestep 0 +run 3000 diff --git a/examples/meam/in.sic b/examples/meam/in.sic new file mode 100644 index 0000000000..cf3cee03ad --- /dev/null +++ b/examples/meam/in.sic @@ -0,0 +1,22 @@ +# Test of MEAM potential for Si-C system + +units metal +boundary p p p + +atom_style atomic + +read_data data.sic + +pair_style meam +pair_coeff * * library.meam Si C sic.meam Si C + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +run 100 + + diff --git a/examples/meam/library.meam b/examples/meam/library.meam new file mode 100644 index 0000000000..7dae0e8292 --- /dev/null +++ b/examples/meam/library.meam @@ -0,0 +1,162 @@ +# meam data from vax files fcc,bcc,dia 11/4/92 +# elt lat z ielement atwt +# alpha b0 b1 b2 b3 alat esub asub +# t0 t1 t2 t3 rozero ibar + +'Sn5' 'dia' 4. 50 118. +5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00 +1.0 2.00 5.756 -0.30 1. 0 +'Sn' 'dia' 4. 50 118. +5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12 +1.0 3.0 5.707 +0.30 1. 0 +'Cu' 'fcc' 12. 29 63.54 +5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07 +1.0 3.13803254 2.49438711 2.95269237 1. 0 +'Ag' 'fcc' 12. 47 107.870 +5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06 +1.0 5.54097609 2.45015783 1.28843988 1. 0 +'Au' 'fcc' 12. 79 196.967 +6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04 +1.0 1.58956328 1.50776392 2.60609758 1. 0 +'Ni1' 'fcc' 12. 28 58.71 +4.99 2.45 2.20 6 2.20 3.52 4.45 1.10 +1.0 3.57 1.60 3.70 1.0 0 +'Ni2' 'fcc' 12. 28 58.71 +4.99 2.45 2.20 6 2.20 3.52 4.45 1.10 +1.0 3.57 1.60 3.70 1.0 3 +'Ni3' 'fcc' 12. 28 58.71 +4.99 2.45 1.50 6 1.50 3.52 4.45 1.10 +1.0 3.57 1.60 3.70 1.0 3 +'Ni4' 'fcc' 12. 28 58.71 +4.99 2.45 1.50 6 1.50 3.52 4.45 1.10 +1.0 3.57 1.60 3.70 1.0 0 +'Ni' 'fcc' 12. 28 58.71 +4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10 +1.0 1.692 4.987 3.683 1.0 1 +'Nix' 'fcc' 12. 28 58.71 +4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10 +1.0 0.00 0.000 3.683 1.0 1 +'Ni' 'fcc' 12. 28 58.71 +4.99 3.25 0.80 4 1.50 3.52 4.45 1.07 +1.0 -4.052 13.14 3.786 1.0 1 +'Pd' 'fcc' 12. 46 106.4 +6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01 +1.0 2.33573516 1.38343023 4.47989049 1. 0 +'Pt' 'fcc' 12. 78 195.09 +6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04 +1.0 2.73335406 -1.3759593 3.29322278 1. 0 +'Al' 'fcc' 12. 13 26.9815 +4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07 +1.0 -1.78 -2.21 8.01 0.6 0 +'Al' 'fcc' 12. 13 26.9815 +4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09 +1.0 -0.251 -3.450 8.298 0.6 1 +'Al' 'fcc' 12. 13 26.9815 +4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09 +1.0 -0.808 -2.614 8.298 0.6 1 +'Pb' 'fcc' 12. 82 207.19 +6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01 +1.0 2.74022352 3.06323991 1.2 1. 0 +'Rh' 'fcc' 12. 45 102.905 +6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05 +1.0 2.9900 4.60231784 4.8 1. 0 +'Ir' 'fcc' 12. 77 192.2 +6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05 +1.0 1.50000 8.09942666 4.8 1. 0 +'Li' 'bcc' 8. 3 6.939 +2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87 +1.0 0.26395017 0.44431129 -0.2 1. 0 +'Na' 'bcc' 8. 11 22.9898 +3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9 +1.0 3.55398839 0.68807569 -0.2 1. 0 +'K' 'bcc' 8. 19 39.102 +3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92 +1.0 5.09756981 0.69413264 -0.2 1. 0 +'V' 'bcc' 8. 23 50.942 +4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1 +1.0 4.20161301 4.09946561 -1 1. 0 +'Nb' 'bcc' 8. 41 92.906 +4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1 +1.0 3.75762849 3.82514598 -1 1. 0 +'Ta' 'bcc' 8. 73 180.948 +4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99 +1.0 6.08617812 3.35255804 -2.9 1. 0 +'Cr' 'bcc' 8. 24 51.996 +5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94 +1.0 -0.207535 12.2600006 -1.9 1. 0 +'Mo' 'bcc' 8. 42 95.94 +5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99 +1.0 3.47727181 9.48582009 -2.9 1. 0 +'W' 'bcc' 8. 74 183.85 +5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98 +1.0 3.16353338 8.24586928 -2.7 1. 0 +'WL' 'bcc' 8 74 183.85 +5.6831 6.54 1 1 1 3.1639 8.66 0.4 +1 -0.6 0.3 -8.7 1 3 +'Fe' 'bcc' 8. 26 55.847 +5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89 +1.0 5.13579244 4.12042448 -2.7 1. 0 +'Si' 'dia' 4. 14 28.086 +4.87 4.8 4.8 4.8 4.8 5.431 4.63 1. +1.0 3.30 5.105 -0.80 1. 1 +'Si97' 'dia' 4. 14 28.086 +4.87 4.4 5.5 5.5 5.5 5.431 4.63 1. +1.0 3.13 4.47 -1.80 2.05 0 +'Si92' 'dia' 4. 14 28.086 +4.87 4.4 5.5 5.5 5.5 5.431 4.63 1. +1.0 3.13 4.47 -1.80 2.35 0 +'Six' 'dia' 4 14 28.086 +4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0 +1.0 2.05 4.47 -1.8 2.05 0 +'Sixb' 'dia' 4 14 28.086 +4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0 +1.0 2.05 4.47 -1.8 2.5 0 +'Mg' 'hcp' 12. 12 24.305 +5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11 +1.0 8.00 04.1 -02.0 1.0 0 +'C' 'dia' 4. 6 12.0111 +4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000 +1.0 5.0 9.34 -1.00 2.25 1 +'C' 'dia' 4. 6 12.0111 +4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278 +1.0 15. 2.09 -6.00 2.5 1 +'C' 'dia' 4. 6 12.0111 +4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00 +1.0 10.5 1.54 -8.75 3.2 1 +'C' 'dia' 4. 6 12.0111 +4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00 +1.0 10.3 1.54 -8.80 2.5 1 +'C' 'dia' 4. 6 12.0111 +4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061 +1.0 15.0 1.74 -8.00 2.5 1 +'C' 'dia' 4. 6 12.0111 +4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00 +1.0 10.5 1.54 -8.75 3.2 1 +'h' 'dim' 1. 1 1.0079 +2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27 +1.0 0.19 0.00 0.00 20.00 0 +'h' 'dim' 1. 1 1.0079 +2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00 +1.0 -0.60 -0.80 -0.0 01.0 1 +'H' 'dim' 1. 1 1.0079 +2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50 +1.0 0.20 -0.10 0.0 0.5 0 +'H' 'dim' 1. 1 1.0079 +2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00 +1.0 -0.5 -1.00 0.0 0.15 1 +'H' 'dim' 1. 1 1.0079 +2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00 +1.0 -0.60 -0.80 -0.0 01.0 2 +'Hni' 'dim' 1. 1 1.0079 +2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50 +1.0 0.2 -0.1 0.0 0.5 0 +'Hni' 'dim' 1. 1 1.0079 +2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4 +1.0 0.2 6.0 0.0 22.8 0 +'Vac' 'fcc' 12. 1 1. +0 0 0.0 0 0.0 1E+08 0 1 +0 0 0 0 1. 0 +'zz' 'zzz' 99. 1 1. +0 0 0.0 0 0.0 0. 0. 0. +0 0 0 0 1. 0 + diff --git a/examples/meam/ni.meam b/examples/meam/ni.meam new file mode 100644 index 0000000000..ac119e6fe6 --- /dev/null +++ b/examples/meam/ni.meam @@ -0,0 +1,2 @@ +rc = 4.0 +delr = 0.1 diff --git a/examples/meam/sic.meam b/examples/meam/sic.meam new file mode 100644 index 0000000000..6c8bf44b59 --- /dev/null +++ b/examples/meam/sic.meam @@ -0,0 +1,11 @@ +lattce(1,2) = 'dia' +Ec(1,2) = 6.4325 +alpha(1,2) = 4.37 +re(1,2) = 1.8878 +rho0(2) = 2.25 +rc = 4.0 +delr = 0.1 +Cmax(1,2,1) = 4.0 +Cmax(1,2,2) = 4.0 +Cmax(2,2,1) = 4.0 +Cmax(1,1,2) = 4.0 diff --git a/examples/obstacle/in.obstacle b/examples/obstacle/in.obstacle index 81307d0610..3be4a468d3 100644 --- a/examples/obstacle/in.obstacle +++ b/examples/obstacle/in.obstacle @@ -3,7 +3,7 @@ dimension 2 boundary p s p -atom_style atomic +atom_style hybrid atomic neighbor 0.3 bin neigh_modify delay 5 @@ -37,7 +37,7 @@ set upper atom 3 # initial velocities -temperature mobile flow full +compute mobile flow temp velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 diff --git a/examples/shear/in.shear b/examples/shear/in.shear index 21d88148e3..175b63700e 100644 --- a/examples/shear/in.shear +++ b/examples/shear/in.shear @@ -3,7 +3,7 @@ units metal boundary s s p -atom_style atomic +atom_style hybrid atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box @@ -35,8 +35,8 @@ set upper atom 3 # temp controllers -temperature new3d mobile full -temperature new2d mobile partial 0 1 1 +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 # equilibrate diff --git a/examples/shear/in.shear.void b/examples/shear/in.shear.void index 75e7a231ad..d2c2533e0f 100644 --- a/examples/shear/in.shear.void +++ b/examples/shear/in.shear.void @@ -3,7 +3,7 @@ units metal boundary s s p -atom_style atomic +atom_style hybrid atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box @@ -35,8 +35,8 @@ delete_atoms region void # temp controllers -temperature new3d mobile full -temperature new2d mobile partial 0 1 1 +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 # equilibrate