²é¿´: 2095  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

lczaisj

гæ (³õÈëÎÄ̳)

[ÇóÖú] LAMMPS²¢ÐеÄÎÊÌ⣬²¢ÐÐÔËÐйý³Ì³ö´í¡£

СµÜ¸Õ¸Õ¿ªÊ¼½Ó´¥lammpsÓÐЩµØ·½ÅªµÄ²»Ì«¶®£¬×Ô¼ºµÄдÁËÒ»¸öinÎļþ£¬µ«ÊDz¢ÐÐÔËËãµÄʱºòÈ´³ö´íÁË£¬¸Õ¸Õ°²×°ºÃµÄʱºòÓÃexamplesÊÔÊÔû³ö´í°¡
inÎļþ£º
units            real
atom_style       full
dimension        3
boundary         p p p
read_data       nacl.dat
mass             1 22.990
mass             2 35.45
mass             3 12.011

pair_style       lj/cut/coul/long 12.0 10.0
#pair_style lj/cut 10.0
pair_coeff       1 1  0.1247       2.8760   10.0
pair_coeff       1 2  0.1247       3.3305   10.0
pair_coeff       1 3  0.1715       3.0455   10.0
pair_coeff       2 2  0.1247       3.785    10.0
pair_coeff       2 3  0.2353       3.5      10.0
pair_coeff       3 3  0.23590      3.215   10.0
#pair_coeff       3 4  0.00000      0.0000   10.0
#pair_coeff       4 4  0.1554253    3.165492 10.0

#bond_style       harmonic
#bond_coeff       1  1059.162 1.0   
#angle_style      harmonic
#angle_coeff      1  75.90   109.47

kspace_style     pppm 1.0e-5  

#region           1  block -1.000  111.0729 -1.000 111.0729 -1.000 19.7200 units box  
#group            wall region 1
#group            boundary  union  wall
group            wall type 3
velocity         wall set 0.0 0.0 0.0 units box
fix             freeze wall setforce 0.0 0.0 0.0

#region           2  block 35.97588  74.18446 35.92865 74.42011 19.80574 57.4911 units box  
group            salt type 1 2
velocity         salt create 1500.0 4928459 dist gaussian
#fix   fixShake water shake 0.0001 20 0 b 1 a 1
#fix              1 wall nvt temp 0.00 0.00 0.05
fix              1 salt nvt temp 1500.0 1500.0 50
#fix              1 all wall/region 1 lj126 1.0 1.0 10.0
#fix              1 all wall/lj126 v_wiggle 23.2 1.0 1.0 10.0


thermo_style        custom step temp press  pe etotal ke enthalpy evdwl ecoul epair ebond eangle emol vol lx ly lz
thermo          100
timestep        0.5
compute 1 all temp
dump 1 salt custom 100 dump.atom id type mass x y z xs ys zs vx vy vz fx fy fz
#restart         100000 poly.restart
run                50000
²¢ÐгöÏֵĴíÎó£ºStep Temp Press PotEng TotEng KinEng Enthalpy E_vdwl E_coul E_pair E_bond E_angle E_mol Volume Lx Ly Lz
       0    371.45178          nan          nan          nan    11584.918          nan 2.2250234e+08   -122066.63          nan            0            0            0    1132876.4       101.88     109.1452       101.88
ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1905)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGE
µ«ÊÇ ÈÃСµÜÓÐÈË˵ÊÇtimesetpÌ«´ó£¬¸ÃÁËÖ®ºó»¹ÊDz»ÐУ¬µ«ÊÇÓõ¥»úµÄlmp¡ª¡ªserialÈ´ÊÇ¿ÉÒÔÅÜ£¡
ÄǾÍÊÇ˵ÊDz¢ÐÐÎÊÌ⣬µ«ÊǺöàÈ˶¼ËµÊÇÄ£ÐÍÎÊÌâ£¬ÕæÐÄÇó´óÉñ½âÊÍÏÂÊÇʲôԭÒò£¬Ôõô¸Ã²ÅºÃ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

½­ÏÄÇàÄê

Í­³æ (СÓÐÃûÆø)

ÎÒÏÖÔÚÒ²Óöµ½ÁËÕâ¸öÇé¿ö£¬Â¥Ö÷ÏÖÔÚ½â¾öÁËô£¿
4Â¥2016-02-27 16:35:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

mileyfan

гæ (СÓÐÃûÆø)

ÇëÎÊÂ¥Ö÷ÏÖÔÚ½â¾öÕâ¸öÎÊÌâÁËô£¿
2Â¥2015-07-18 17:27:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fenqin

Í­³æ (СÓÐÃûÆø)

ÎÒÒ²Óöµ½¹ý´®ÐÐÄÜË㣬²¢Ðв»ÄÜËãµÄÇé¿ö
3Â¥2015-07-27 10:02:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tyfx123

ľ³æ (ÕýʽдÊÖ)

ÎÒÒ²Óöµ½ÏàͬµÄÎÊÌ⣬ÇëÎÊÂ¥Ö÷Ôõô½â¾öµÄ£¿
5Â¥2018-06-26 19:32:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 312Çóµ÷¼Á +4 İå·Ï£ 2026-03-16 5/250 2026-03-17 17:09 by ruiyingmiao
[¿¼ÑÐ] ±¾ÈË¿¼085602 »¯Ñ§¹¤³Ì ר˶ +16 ²»ÖªµÀ½Ðʲô£¡ 2026-03-15 18/900 2026-03-17 17:05 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +6 ¿×Ö¾ºÆ 2026-03-12 11/550 2026-03-17 14:41 by ÖÜÖÛÖÛ77
[¿¼ÑÐ] 289Çóµ÷¼Á +6 ²½´¨¿á×Ï123 2026-03-11 6/300 2026-03-17 10:23 by Sammy2
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +6 ÄÝÄÝninicgb 2026-03-15 9/450 2026-03-16 16:40 by houyaoxu
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +5 dÈçÔ¸Éϰ¶ 2026-03-12 8/400 2026-03-16 15:19 by peike
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 0856ר˶279Çóµ÷¼Á +5 ¼ÓÓͼÓÓÍ£¡? 2026-03-15 5/250 2026-03-15 11:58 by 2020015
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ì315·ÖÇóµ÷¼Á +3 yang_0104 2026-03-15 3/150 2026-03-15 10:58 by peike
[¿¼ÑÐ] 328Çóµ÷¼Á +3 5201314Lsy£¡ 2026-03-13 6/300 2026-03-14 15:31 by hyswxzs
[¿¼ÑÐ] 290Çóµ÷¼Á +9 ADT 2026-03-11 9/450 2026-03-13 21:55 by JourneyLucky
[¿¼ÑÐ] £¨081700£©»¯Ñ§¹¤³ÌÓë¼¼Êõ-298·ÖÇóµ÷¼Á +12 11À²À²À² 2026-03-11 35/1750 2026-03-13 21:25 by JourneyLucky
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ¿ÆÑ§Ó빤³Ì/×Ü·Ö295/ÇóÊÕÁô +9 2026µ÷¼ÁÏÀ 2026-03-12 9/450 2026-03-13 20:46 by 18595523086
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 ·Ò´ï46 2026-03-12 4/200 2026-03-13 16:04 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶306Çóµ÷¼Á +9 42838695 2026-03-12 9/450 2026-03-13 10:16 by houyaoxu
[¿¼²©] 2026Ä격ʿÉêÇë +3 QwQwQW10 2026-03-11 3/150 2026-03-12 17:58 by gxch43
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û