±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3284  |  »Ø¸´: 9

·ç´µÒ¶123

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ¡¾ÇóÖú¡¿¹ØÓÚLAMMPS½¨Ä£

¸÷λ°æÖ÷¡¢´óÉñ£º

   ÄãÃǺá£ÎÒÏëÎʼ¸¸ö¹ØÓÚLAMMPS½¨Ä£µÄ»ù±¾ÎÊÌâ¡£ÎÒÖªµÀ¿ÉÄÜÓеã¼òµ¥£¬µ«ÎÒÕæµÄÊÇÈÏÕæ²é¿´¹ýManualÖÐÏà¹ØµÄÃüÁî˵Ã÷Ö®ºó£¬ÈÔÓÐһЩÒÉÎÊ¡£ÎÒ×Ô¼ºÏëÁ˺ܾã¬Ò²ÎʹýºÜ¶àÈË£¬µ«ÊÇ»¹ÊÇûÓнâ¾ö¡£

   ÃüÁîÀ´×ÔÒ»¸öºÜ»ù´¡µÄLAMMPSÀý×Ó£¬¸ÃÀý×ÓµÄÈ«²¿ÃüÁîÈçÏ£º

# Find minimum energy fcc configuration
# Mark Tschopp, 2010
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
# ---------- Create Atoms ---------------------
lattice  fcc 4
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
lattice fcc 4 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1  
create_atoms 1 box
replicate 1 1 1
# ---------- Define Interatomic Potential ---------------------
pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al
neighbor 2.0 bin
neigh_modify delay 10 check yes

# ---------- Define Settings ---------------------
compute eng all pe/atom
compute eatoms all reduce sum c_eng
# ---------- Run Minimization ---------------------
reset_timestep 0
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
min_style cg
minimize 1e-25 1e-25 5000 10000
variable natoms equal "count(all)"
variable teng equal "c_eatoms"
variable length equal "lx"
variable ecoh equal "v_teng/v_natoms"
print "Total energy (eV) = ${teng};"
print "Number of atoms = ${natoms};"
print "Lattice constant (Angstoms) = ${length};"
print "Cohesive energy (eV) = ${ecoh};"
print "All done!"

       ÎÒµÄÎÊÌâÊÇ£º

  £¨1£©lattice fcc 4 ºÍ lattice fcc 4 orient x 100 orient y 0 1 0 orient z 0 0 1ÕâÁ½¾äÓÐÊ²Ã´Çø±ð£¿Ð§¹û²»ÊÇÒ»ÑùµÄô£¿ÎªÊ²Ã´ÔÚlattice fcc 4½¨Á¢¸ñ×ÓÖ®ºó£¬»¹ÒªÓÐlattice fcc 4 orient x 100 orient y 0 1 0 orient z 0 0 1Õâ¾ä£¿ÒâÒåºÎÔÚ£¿

  £¨2£©replicate 1 1 1Õâ¾ä²»Ï൱ÓÚûÓи´ÖÆÃ´£¿ÎªÊ²Ã´ÒªÐ´ÕâÌõÃüÁîÄØ£¿ÒâÒåºÎÔÚ£¿

  £¨3£©Èç¹ûÎÒÖ»Ï뽨죬²»½øÐÐÈκμÆË㣬ȻºóÏëÔÚLAMMPSÖе¼³ö¸ÃÄ£ÐÍ£¬×îºóÔÚVMDÖв鿴¸ÃÄ£ÐÍ¡£ÄÇôÔÚÕû¸ö´úÂëµÄ×îºóÒ»ÐÐÐèÒªÌí¼ÓÒ»¸öÔõÑùµÄdumpÓï¾ä£¿£¨ÎÒ²é¹ýÊÖ²áÖеÄdumpÓï¾ä£¬Ò²ÊÔ¹ýºÜ¶à´Î×Ô¼ºÐ´£¬µ«ÊǶ¼²»¶Ô¡££©

   ¹òÇó¸÷·´óÉñ°ïÖú¡£Ð¡µÜÔÚ´Ëл¹ý£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·ç´µÒ¶123

½ð³æ (СÓÐÃûÆø)

×Ô¼º¶¨£¬ÀÏÌì±£ÓÓ²»Òª³Á¡£Ï£ÍûÓкÃÐÄÈ˳öÏÖ¡£
2Â¥2013-10-14 19:15:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÌìµÀand³êÇÚ

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¶ÔÓÚÎÊÌâ1£ººÃºÃ¿´¿´Êֲᣬ˵µÄÂùÏêϸ¡£The other 3 arguments are the crystallographic direction in the lattice that you want to orient along that axis, specified as integers. E.g. "orient x 2 1 0" means the x-axis in the simulation box will be the [210] lattice direction. Á½ÌõÃüÁîÓвî±ð£»
¶ÔÓÚÎÊÌâ2£ºÎÒ¾õµÃ¿ÉÒÔÈ¥µô£»
¶ÔÓÚÎÊÌâ3£ºdump 1 all atom 1 dump.lammpstrj  ¾Í¿ÉÒÔÁË£¬ÆäÖеÄ1²»¿ÉÒÔºÍÆäËûµÄdumpÖØ¸´£»1000Ϊÿ¶àÉÙ²½Êä³öÒ»´Î£¬¿ÉÒÔ×Ô¼ºÉ趨£¬¿´ÊÖ²á¾ÍÖªµÀɶÒâ˼ÁË¡£¹Ø¼üÔÚÓÚÎļþÃûºó׺Ϊlammpstrj¡£
PS£ºÎÒû×Ðϸ¿´ÄãµÄ³ÌÐò£¬Ö»ÊÇÕë¶ÔÄãµÄÎÊÌâ¡£Äã¿ÉÒÔÊÔÏ£¡
ÓÎ×ßÔÚѧÊõº£ÑóµÄСÓã
3Â¥2013-10-16 17:31:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·ç´µÒ¶123

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by ÌìµÀand³êÇÚ at 2013-10-16 17:31:04
¶ÔÓÚÎÊÌâ1£ººÃºÃ¿´¿´Êֲᣬ˵µÄÂùÏêϸ¡£The other 3 arguments are the crystallographic direction in the lattice that you want to orient along that axis, specified as integers. E.g. "orient x 2 1 0& ...

²»ºÃÒâ˼ѽ£¬²Å¿´µ½ÄãµÄ»Ø¸´¡£Ð»Ð»Á˹þ¡£
4Â¥2013-10-27 09:20:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ergon

½ð³æ (ÖøÃûдÊÖ)

Â¥Ö÷ÄúµÄÀý×ÓÊÇÔÚÄÄÀïÕҵ쬏ÕѧlammpsÏëÕÒЩÀý×ÓÀ´Ñ§¡£
ÈÏÕæÉú»î
5Â¥2015-05-23 16:05:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

FunWithFan

½û³æ (³õÈëÎÄ̳)

±¾ÌûÄÚÈݱ»ÆÁ±Î

6Â¥2015-11-20 22:07:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xyq028565

¾èÖú¹ó±ö (СÓÐÃûÆø)

LZÇóÎÊ£¬ÄǸöÊÆº¯ÊýÔõôÌí¼Ó°¡£¬ÎÒÊÇС°×Ò»¸öÎÒð¤ÌùÄãµÄinÎļþÖ®ºóÊäÈë³öÏÖ
Cannot open EAM potential file Al99.eam.alloy
7Â¥2016-01-04 09:29:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÍêÈ«ÊÇ»ð

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by xyq028565 at 2016-01-04 09:29:47
LZÇóÎÊ£¬ÄǸöÊÆº¯ÊýÔõôÌí¼Ó°¡£¬ÎÒÊÇС°×Ò»¸öÎÒð¤ÌùÄãµÄinÎļþÖ®ºóÊäÈë³öÏÖ
Cannot open EAM potential file Al99.eam.alloy

ÍøÉÏÕÒÒ»ÏÂÕâ¸öÊÆº¯Êý£¬È»ºó·ÅÔÚ¼ÆËãµÄÎļþ¼ÐÀï¡£ÎÒÒ²ÐÂÊÖ£¬¶à½»Á÷
8Â¥2016-01-10 22:18:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ruibingqilin

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
8Â¥: Originally posted by ÍêÈ«ÊÇ»ð at 2016-01-10 22:18:28
ÍøÉÏÕÒÒ»ÏÂÕâ¸öÊÆº¯Êý£¬È»ºó·ÅÔÚ¼ÆËãµÄÎļþ¼ÐÀï¡£ÎÒÒ²ÐÂÊÖ£¬¶à½»Á÷...

ÄãºÃ£¬ÎÒ´ÓNIST¹ÙÍøÉϸ´ÖÆÁËÕâ¸öÊÆº¯Êýµ½textÎļþÀÃüÃûΪAl99.eam.alloy£¬·ÅÔÚ¼ÆËãµÄÎļþ¼ÐÀïÁË£¬µ«ÔËÐкó»¹ÊdzöÏÖCannot open EAM potential file Al99.eam.alloy Õâ¸ö´íÎó¡£ÇëÎÊÓ¦¸ÃÔõô½â¾ö£¿ лл£¡
9Â¥2019-02-10 15:26:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

raolixiang

гæ (ÕýʽдÊÖ)

µÚÒ»¸öÎÊÌ⣬lattice fcc 4 orient x 100 orient y 0 1 0 orient z 0 0 1¿ÉÒÔɾ³ý£¬ÓÐûÓÐÒ»Ñù£¬ÕâÊǹ涨¾§ÃæÈ¡Ïò£¬µÚ¶þ¸öÎÊÌ⣬¿ÉÒÔ²»Ð´
µÚÈý¸öÎÊÌ⣬ÔÚÄÜÁ¿×îС»¯ºó£¬Ð´Ò»¸öwrite_date¾Í¿ÉÒÔÁË£¬×£ºÃÔË
10Â¥2019-09-15 16:05:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ·ç´µÒ¶123 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏר˶283Çóµ÷¼Á +14 ÊÔÊÔ¿´ß 2026-04-04 15/750 2026-04-05 19:21 by jkddd
[¿¼ÑÐ] 283Çóµ÷¼Á +4 baiiyu 2026-04-05 5/250 2026-04-05 18:35 by TangTang...
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬085600£¬344·ÖÇóµ÷¼Á +4 µ÷¼ÁÉϰ¶«^ 2026-04-05 4/200 2026-04-05 18:31 by imissbao
[¿¼ÑÐ] 0817»¯Ñ§¹¤³ÌÓë¼¼ÊõÇóµ÷¼Á£¬Ò»Ö¾Ô¸Öк£Ñó319 +13 lv945 2026-04-04 13/650 2026-04-05 18:14 by Öí»á·É
[¿¼ÑÐ] µç×ÓÐÅÏ¢µ÷¼Á½»²æÑ§¿ÆÓÐÍÆ¼öÂð +6 jhtfeybgj 2026-04-01 9/450 2026-04-05 11:13 by Öí»á·É
[¿¼ÑÐ] 288»·¾³×¨Ë¶,Çóµ÷²ÄÁÏ·½Ïò +13 lllllos 2026-04-04 14/700 2026-04-04 23:34 by lqwchd
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ËÄ´¨ÍõÌÎ 2026-04-04 5/250 2026-04-04 22:18 by à£à£à£0119
[¿¼ÑÐ] 340Çóµ÷¼Á +4 jhx777 2026-03-29 4/200 2026-04-04 20:08 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 268Çóµ÷¼Á +8 ÄãºÃtg 2026-04-03 9/450 2026-04-04 05:08 by gswylq
[¿¼ÑÐ] 282Çóµ÷¼Á +20 ycy1201 2026-04-01 22/1100 2026-04-04 00:42 by userper
[¿¼ÑÐ] 311Çóµ÷¼Á +20 zchqwer 2026-04-01 22/1100 2026-04-03 22:09 by lglzsd
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬×Ü·Ö320Çóµ÷¼Á +7 À§À§À§À§À¤À¤ 2026-04-02 7/350 2026-04-03 17:26 by Yuena_Wang
[¿¼ÑÐ] 274Çóµ÷¼Á +9 ˳Àí³ÉÕÅ 2026-04-03 10/500 2026-04-03 15:10 by °¡¿¡£¡
[¿¼ÑÐ] ¹¤¿Æ 267Çóµ÷¼Á +5 wanwan00 2026-04-02 7/350 2026-04-03 14:14 by zhangdingwa
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] ũѧ¿¼ÑÐÇóµ÷¼Á +3 dkdkxm 2026-04-01 3/150 2026-04-02 16:04 by wangjagri
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö +3 ÄÏɽÄÏ@ 2026-04-01 3/150 2026-04-02 12:09 by xiaoranmu
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +7 Ë«ÂíβƦÀϰå2 2026-03-31 7/350 2026-03-31 19:49 by Dyhoer
[¿¼ÑÐ] Çóµ÷¼Á +8 11ggg 2026-03-30 8/400 2026-03-31 13:56 by nanaliuyun
[¿¼ÑÐ] 293Çóµ÷¼Á +3 ĩδmm 2026-03-30 5/250 2026-03-30 17:23 by Íõ±£½Ü33
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û