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[求助]
計(jì)算W-Mo合金的熔點(diǎn)，程序lost atoms，請(qǐng)教能人解答 已有1人參與
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參照上海交大那個(gè)求Cu或Al熔點(diǎn)的例子，把lattice部分換成了我Mo-0.25W成分合金的原子分布，in文件如下： ++++++++++++++++++++++++++++++++++++++++++++++++++++++ in.melt_temp ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # LAMMPS Melt_Mo-W_temp units metal boundary p p p atom_style atomic variable x index 10 500 1000 1800 2000 variable y equal 3.1466/15.733 variable z universe 15.733 lattice custom $z a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 $y basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 $y basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.2 basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 region box block -4.0 4.0 -3.0 3.0 0.1 45.0 create_box 2 box region Mo-0.25W block -4.0 4.0 -3.0 3.0 0.1 45.0 create_atoms 2 region Mo-0.25W basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1 basis 9 1 basis 10 1 basis 11 1 basis 12 1 basis 13 1 basis 14 1 basis 15 1 basis 16 2 basis 17 2 basis 18 2 basis 19 2 basis 20 2 group Mo-0.25W region Mo-0.25W region Mo-0.25W11 block -4.0 4.0 -3.0 3.0 43.0 45.0 region Mo-0.25W22 block -4.0 4.0 -3.0 3.0 0.1 3.0 group Mo-0.25W11 region Mo-0.25W11 group Mo-0.25W22 region Mo-0.25W22 fix region Mo-0.25W11 setforce 0 0 0 fix region Mo-0.25W22 setforce 0 0 0 mass 1 95.941 mass 2 183.841 #fix wall all wall/reflect zlo zhi timestep 0.01 thermo 100 pair_style hybrid morse 10.0 pair_coeff 1 1 morse 0.77019 1.434 3.012 pair_coeff 1 2 morse 13.68932 1.82699 2.30154 pair_coeff 2 2 morse 0.969483 1.385 3.053 neighbor 0.6 bin neigh_modify every 5 delay 0 check yes velocity all create $x 825577 dist gaussian fix 1 all npt $x $x 2.0 xyz 0.0 0.0 45.0 drag 0.2 #在x溫度下保持外壓為零弛豫 compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 run 10000 unfix 1 fix 1 all nvt $x $x 2.0 drag 0.2 #NVT控溫 dump 1 all custom 50 dump_$x.atom id xs ys zs c_3 c_4 c_5 fix 2 all msd 1 msd_Mo-W_$x.dat #輸出MSD文件 run 10000 clear next x jump in.melt_Mo-W_temp +++++++++++++++++++++++++++++++++++++++++++++++++++= 以下是log文件 +++++++++++++++++++++++++++++++++++++++++++++++++++++ LAMMPS (7 Jul 2009) jump in.melt_temp # LAMMPS Melt_Mo-W_temp units metal boundary p p p atom_style atomic variable x index 10 500 1000 1800 2000 variable y equal 3.1466/15.733 variable z universe 15.733 Initial ${z} setting: value 1 on partition 0 lattice custom $z a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 $y basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 $y basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.2 basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 Lattice spacing in x,y,z = 6.2932 15.733 3.1466 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 $y basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.2 basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 Lattice spacing in x,y,z = 6.2932 15.733 3.1466 lattice custom 15.733 a1 0.4 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.2 basis 0.0 0.0 0.0 basis 0.25 0.1 0.5 basis 0.0 0.2 0.0 basis 0.0 0.4 0.0 basis 0.0 0.6 0.0 basis 0.0 0.8 0.0 basis 0.25 0.9 0.5 basis 0.5 0.0 0.0 basis 0.75 0.1 0.5 basis 0.75 0.5 0.5 basis 0.5 0.8 0.0 basis 0.75 0.9 0.5 basis 0.5 0.4 0.0 basis 0.5 0.6 0.0 basis 0.5 0.2 0.0 basis 0.25 0.5 0.5 basis 0.25 0.3 0.5 basis 0.25 0.7 0.5 basis 0.75 0.7 0.5 basis 0.75 0.3 0.5 Lattice spacing in x,y,z = 6.2932 15.733 3.1466 region box block -4.0 4.0 -3.0 3.0 0.1 45.0 create_box 2 box Created orthogonal box = (-25.1728 -47.199 0.31466) to (25.1728 47.199 141.597) 1 by 1 by 1 processor grid region Mo-0.25W block -4.0 4.0 -3.0 3.0 0.1 45.0 create_atoms 2 region Mo-0.25W basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1 basis 9 1 basis 10 1 basis 11 1 basis 12 1 basis 13 1 basis 14 1 basis 15 1 basis 16 2 basis 17 2 basis 18 2 basis 19 2 basis 20 2 Created 42720 atoms group Mo-0.25W region Mo-0.25W 42720 atoms in group Mo-0.25W region Mo-0.25W11 block -4.0 4.0 -3.0 3.0 43.0 45.0 region Mo-0.25W22 block -4.0 4.0 -3.0 3.0 0.1 3.0 group Mo-0.25W11 region Mo-0.25W11 1920 atoms in group Mo-0.25W11 group Mo-0.25W22 region Mo-0.25W22 2880 atoms in group Mo-0.25W22 fix region Mo-0.25W11 setforce 0 0 0 fix region Mo-0.25W22 setforce 0 0 0 mass 1 95.941 mass 2 183.841 #fix wall all wall/reflect zlo zhi timestep 0.01 thermo 100 pair_style hybrid morse 10.0 pair_coeff 1 1 morse 0.77019 1.434 3.012 pair_coeff 1 2 morse 13.68932 1.82699 2.30154 pair_coeff 2 2 morse 0.969483 1.385 3.053 neighbor 0.6 bin neigh_modify every 5 delay 0 check yes velocity all create $x 825577 dist gaussian velocity all create 10 825577 dist gaussian fix 1 all npt $x $x 2.0 xyz 0.0 0.0 45.0 drag 0.2 #在x溫度下保持外壓為零弛豫 fix 1 all npt 10 $x 2.0 xyz 0.0 0.0 45.0 drag 0.2 fix 1 all npt 10 10 2.0 xyz 0.0 0.0 45.0 drag 0.2 compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 run 10000 Memory usage per processor = 40.9131 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 10 -1187595.7 0 -1187540.5 -3305841.1 671447.7 ERROR: Lost atoms: original 42720 current 41050 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 請(qǐng)教一下大神們，這個(gè)問(wèn)題要怎么解決啊？我試圖加一段能量最小化的代碼，可是運(yùn)行后是各種數(shù)據(jù)都輸出為0……同樣不知道怎么解決~ 請(qǐng)教大神，望各位能積極援助，不勝感激~~~ @老虎大王 @月只藍(lán) |
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老虎大王
木蟲(chóng) (著名寫(xiě)手)
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
ytudou: 金幣+20, ★★★很有幫助, 原程序計(jì)算Cu的熔點(diǎn)運(yùn)行沒(méi)問(wèn)題，又因?yàn)橛蠱o-0.25W的構(gòu)型和熔點(diǎn)信息，就計(jì)算了這個(gè)成分的，但是出錯(cuò)~其實(shí)這個(gè)成分的合金的構(gòu)型我也不確定對(duì)不對(duì)，大王能受累幫忙指正下嗎？拜托~ 2014-09-28 10:40:55
感謝參與，應(yīng)助指數(shù) +1
ytudou: 金幣+20, ★★★很有幫助, 原程序計(jì)算Cu的熔點(diǎn)運(yùn)行沒(méi)問(wèn)題，又因?yàn)橛蠱o-0.25W的構(gòu)型和熔點(diǎn)信息，就計(jì)算了這個(gè)成分的，但是出錯(cuò)~其實(shí)這個(gè)成分的合金的構(gòu)型我也不確定對(duì)不對(duì)，大王能受累幫忙指正下嗎？拜托~ 2014-09-28 10:40:55
| 丟失原子了。主要檢查勢(shì)函數(shù)和初始構(gòu)型。先做一個(gè)簡(jiǎn)單的合金構(gòu)型，比如B2，L12之類(lèi)的，看看能不能正常運(yùn)算，能量是否正確。 |
2樓2014-09-27 19:40:33
《一厶
新蟲(chóng) (小有名氣)
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你好，我現(xiàn)在也出現(xiàn)了同樣的問(wèn)題，我想問(wèn)問(wèn)是什么原因呢，你解決了嗎 發(fā)自小木蟲(chóng)Android客戶(hù)端 |
3樓2018-10-25 10:33:05
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