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ÎÒÓÃLAMMPSÄ£ÄâGaussian core model £¬·¢ÏÖÄ£ÄâºóÁ£×Ó¶¼¼¯ÖÐÔÚÒ»¸ö·Ç³£Ð¡µÄÇøÓò£¬¶¼ÖصþÔÚÒ»ÆðÁË¡£²»ÖªµÀÊÇΪʲô¡£Çë¸÷λָµãÒ»ÏÂ
ÏÂÃæÊÇÎÒµÄLAMMPSÄ£ÄâµÄin Îļþ
#GCM AT 0.04
units  lj
boundary  p p p
atom_style  atomic

lattice   fcc   3.419952
region   box block 0 8.0 0 8.0 0 8.0
create_box  1 box
create_atoms  1 box

pair_style  gauss  3.2
pair_coeff  * * 1.0 0.9
mass        1 1.0

timestep  0.05
thermo  100

neighbor  0.5 bin
neigh_modify  every 4 delay 0 check yes

velocity  all create 0.04 4928459 rot yes dist gaussian
fix        1 all nvt temp 0.04 0.04 1.5 drag 0.3
thermo_style custom step temp press vol etotal
log        log_1.gcm
run      500000

dump  1 all custom 100 dump_1.gcm id x y z
#fix      3 all msd 100 msd_1.gcm
run      10000
unfix       1
clear
next     x
jump     in.eam
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ghcacj(½ð±Ò+2):лл 2010-11-26 12:55:03
cxz314(½ð±Ò+1):лл£¡ÊÇÕâÑùµÄGaussian core model µÄÔ¼»¯µ¥Î»ºÍLJÊÆµÄÔ¼»¯µ¥Î»Ò»ÑùµÄ 2010-11-26 13:07:46
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cxz314(½ð±Ò+5):·Ç³£¸Ðл£¡ÎÒÔÚºËʵһÏ 2010-11-27 19:57:37
ghcacj(½ð±Ò+4):лл 2010-11-29 18:23:05
cxz314(½ð±Ò+1):лл£¡ÊÇÕâÑùµÄGaussian core model µÄÔ¼»¯µ¥Î»ºÍLJÊÆµÄÔ¼»¯µ¥Î»Ò»ÑùµÄ


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