²é¿´: 2530  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

gtssongchi

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] fix nvt ζÈÉèÖÃΪ300K£¬¿ÉÊǽá¹ûÈ´ÏÔʾֻÓÐ150K£¬ÊÇʲôԭÒòÄØ£¿ ÒÑÓÐ2È˲ÎÓë

´ó¼ÒºÃ£¬lammps³õѧ£¬ÇëÎÊÎÒÔÚÉèÖÃÖгöÁËʲôÎÊÌ⣬µ¼ÖÂ×îºóÈÈÁ¦Ñ§Êä³öµÄζÈÖ»ÓÐ150K
#lammps in file for melt of Cu

echo                        screen

units                        metal
boundary                p p p
atom_style                atomic

lattice                        fcc        3.61        #½¨Á¢Ò»¸ö¾§¸ñ²ÎÊýΪ3.61°£µÄfcc¾§Ìå
region                        box        block        0 10 0 10 0 10       
create_box                1        box       
create_atoms                1        box       

pair_style                eam
pair_coeff                * * ./potentials/Cu_u3.eam        #¸ñʽȷ±£ÕýÈ·


timestep                0.003        #µ¥Î»ÊÇps
neighbor                2.0        bin
neigh_modify                delay 0 every 5 check yes

velocity                all        create        300  474747 dist gaussian

#variable                N        equal        abs{floor(x[100]+10000)}
#velocity                all        create        N        dist gaussian

#fix                        1        all  nvt  temp  300  300  100.0        # 100ÊÇñîºÏϵÊý£¬¸ø³ö³Ûԥʱ¼ä100¡Áʱ¼äµ¥Î»
fix                        1         all        nve
fix                        2        all  temp/berendsen 300.0 300.0 100.0


thermo                        100       
#thermo_style                ĬÈÏ
#dump                        1        all        custom  100  dump.lammpstrj  id  type  x  y  z       

run                        10000
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

gtssongchi

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by cl1994861 at 2017-04-20 16:23:07
³Úԥʱ¼äÊDz»ÊÇÉèÖõIJ»ºÏÀí£¬¹ÙÍømannualÀï¸øµÄÒ»°ãÊÇ1000¸öʱ¼ä²½

ÎÒ·¢ÏÖÎÊÌâÔ­Òò¿ÉÄÜÊÇÅܵÃʱ¼ä²½²»¹»£¬ÕâÀïÖ®ÉèÖÃÁË10000²½£¬½«Ê±¼ä²½¸ÄΪ50000²½ºó£¬ºóÆÚζÈȷʵÎȶ¨ÔÚ300KÁË£¬Ö»ÊÇÎ񼆮æ¹Ö£¬ÎªÊ²Ã´lammps¸Õ¿ªÊ¼µÄζȻáÊÇ150KÄØ£¬Ëü´Ó150KÂýÂýÉÏÉýµ½300K£¬È»ºóÎȶ¨¡£
3Â¥2017-04-20 17:19:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

cl1994861

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gtssongchi: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2017-04-20 21:56:48
³Úԥʱ¼äÊDz»ÊÇÉèÖõIJ»ºÏÀí£¬¹ÙÍømannualÀï¸øµÄÒ»°ãÊÇ1000¸öʱ¼ä²½
2Â¥2017-04-20 16:23:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

brucefan

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gtssongchi: ½ð±Ò+15, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2017-04-20 21:56:31
ÒýÓûØÌû:
2Â¥: Originally posted by cl1994861 at 2017-04-20 16:23:07
³Úԥʱ¼äÊDz»ÊÇÉèÖõIJ»ºÏÀí£¬¹ÙÍømannualÀï¸øµÄÒ»°ãÊÇ1000¸öʱ¼ä²½

No, 100 here is too large in the "metal" unit system, where the unit of time is ps. Change it to 0.1.
Also, 10000 steps are too short to reach equilibrium.
4Â¥2017-04-20 17:22:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gtssongchi

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by brucefan at 2017-04-20 17:22:06
No, 100 here is too large in the "metal" unit system, where the unit of time is ps. Change it to 0.1.
Also, 10000 steps are too short to reach equilibrium....

¸Ðл£¬¿ÉÄÜÊÇÎÒÀí½âÓÐÎ󣬻»³É0.1Ö®ºó£¬µÄÈ·½â¾öÁËÕâ¸öÎÊÌâ¡£
5Â¥2017-04-20 21:12:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 263Çóµ÷¼Á +4 yqdszhdap£­ 2026-03-22 4/200 2026-03-22 21:20 by 1144970272
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] 293Çóµ÷¼Á +12 zjlµÄºÅ 2026-03-16 17/850 2026-03-22 16:51 by i_cooler
[¿¼ÑÐ] 306Çóµ÷¼Á +5 À´ºÃÔËÀ´À´À´ 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ 070300 ѧ˶ 336·Ö Çóµ÷¼Á +3 vvÃÔ 2026-03-22 3/150 2026-03-22 15:18 by ÑîÑîÑî×Ï
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +6 ½ð¶÷±´ 2026-03-21 6/300 2026-03-22 14:31 by ColorlessPI
[¿¼ÑÐ] 326Çóµ÷¼Á +5 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 8/400 2026-03-21 19:33 by ColorlessPI
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-20 7/350 2026-03-21 19:05 by 15709483992
[¿¼ÑÐ] 22 350 ±¾¿Æ985Çóµ÷¼Á£¬ÇóÀϵÇÊÕÁô +3 ÀîéóÄÐ003 2026-03-20 3/150 2026-03-21 13:28 by ²«»÷518
[¿¼ÑÐ] 332Çóµ÷¼Á +4 ydfyh 2026-03-17 4/200 2026-03-21 02:20 by JourneyLucky
[¿¼ÑÐ] 085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á +12 īīĮ 2026-03-18 13/650 2026-03-21 01:42 by JourneyLucky
[¿¼ÑÐ] 304Çóµ÷¼Á +6 ÂüÊâ2266 2026-03-18 6/300 2026-03-21 00:32 by JourneyLucky
[¿¼ÑÐ] 296Çóµ÷¼Á +6 www_q 2026-03-18 10/500 2026-03-20 23:56 by JourneyLucky
[¿¼ÑÐ] ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶337Çóµ÷¼Á +3 niko- 2026-03-19 6/300 2026-03-20 21:58 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +7 À§ÓÚÐdz¿ 2026-03-17 9/450 2026-03-20 17:38 by ÎÞи¿É»÷111
[¿¼ÑÐ] 08¹¤Ñ§µ÷¼Á +5 Óû§573181 2026-03-20 5/250 2026-03-20 15:47 by xia_2003
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ð÷ÐÒÓë×Ó 2026-03-17 6/300 2026-03-19 13:27 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û