²é¿´: 8592  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

°¢Èý°¢Àﱦ±¦

гæ (³õÈëÎÄ̳)


[½»Á÷] ¡¾ÇóÖú¡¿LAMMPSÔËÐдíÎó£ºOut of range atoms - cannot compute PPPM

ÔËÐÐLAMMPS³öÏÖÒÔÏÂÄÚÈÝ£º
LAMMPS (23 Aug 2010)
> Scanning data file ...
>   4 = max bonds/atom
>   6 = max angles/atom
> Reading data file ...
>   orthogonal box = (-3.3562 -3.181 -3.2099) to (26.4202 26.9708 26.1994)
>   1 by 1 by 1 processor grid
>   1388 atoms
>   960 bonds
>   688 angles
> Finding 1-2 1-3 1-4 neighbors ...
>   4 = max # of 1-2 neighbors
>   3 = max # of 1-3 neighbors
>   3 = max # of 1-4 neighbors
>   4 = max # of special neighbors
> 1388 atoms in group all
> 1128 atoms in group water
> 260 atoms in group methane
> Finding SHAKE clusters ...
>   0 = # of size 2 clusters
>   0 = # of size 3 clusters
>   0 = # of size 4 clusters
>   376 = # of frozen angles
> PPPM initialization ...
>   G vector = 0.30131
>   grid = 25 25 24
>   stencil order = 5
>   RMS precision = 7.38705e-06
>   brick FFT buffer size/proc = 38148 15000 17340
> Setting up run ...
> Memory usage per processor = 14.4062 Mbytes
> Step Temp Press Volume TotEng
>        0    356.69634         -nan    26404.024 6.5705214e+53
> ERROR: Out of range atoms - cannot compute PPPM
Á´½ÓÊÇdataÎļþhttp://www.rayfile.com/files/3cd ... -8eca-0015c55db73d/
ºÍinÎļþ http://www.rayfile.com/files/4ef ... -bc0d-0015c55db73d/


ÊÖ²áÉÏ˵Êdzõʼ½á¹¹µÄÎÊÌâµ¼ÖÂÁËÔ­×ÓÖØµþ¡£ÎÒ×öµÄÊÇNPTÄ£Ä⣬ÇëÎÊÓÐË­ÖªµÀÕâ¸öÎÊÌâÓ¦¸ÃÔõÑù¾ÀÕý°¡£¿Ð»Ð»ÁË£¬¸÷λ£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

qphll

½ð³æ (ÕýʽдÊÖ)


¡ï
°¢Èý°¢Àﱦ±¦(½ð±Ò+2): лл²ÎÓë
ºÜ¶àʱºò£¬ ÐèÒªÐÞ¸ÄÒ»ÏÂ
neighbor £¬ neigh_modify   

½«delayÊý×Ö¼õС
5Â¥2013-02-08 13:04:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

gmchenwei

гæ (³õÈëÎÄ̳)


¡ï
°¢Èý°¢Àﱦ±¦(½ð±Ò+2): лл²ÎÓë
ÇëÎÊ£¬Äúµ±Ê±Õâ¸öÎÊÌâÊÇÔõô½â¾öµÄ£¬Óöµ½ÏàͬµÄÎÊÌ⣬Íò·ÖµÄ¾À½áÖС£¡£¡£
2Â¥2012-09-15 10:31:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
°¢Èý°¢Àﱦ±¦(½ð±Ò+2): лл²ÎÓë
chaizhm: ½ð±Ò+5, лл~ 2012-09-17 09:21:16
This error occus because atoms are moving too far

½â¾ö°ì·¨£ºµ÷Сʱ¼ä²½³¤£¬

ÏÈÔËÐÐÒ»¸ö  energy minimization ÃüÁî


Ò»°ãÔËÐÐÒ»¶Îʱ¼äÖ®ºó£¬Èç¹ûζȱȽϸߣ¬ÔÙ³öÏÖÕâÑùµÄ±¨´íÐÅÏ¢£¬¾ÍÊÇbecause atoms are moving too far
µ«ÊÇÔÚµÚÒ»²½¾Í³öÏÖÕâÑù¡°Out of range atoms - cannot compute PPPM¡±£¬ÄÇô¾ÍÊÇÄ£Ðͽ¨Á¢µÄÓÐÎÊÌ⣬¼ì²éÄ£Ðͽ¨Á¢µÄ¹ý³Ì£¬»òÕßÖØÐ½¨Ä££¡
3Â¥2012-09-15 17:08:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄäÃû

Óû§×¢Ïú (ÎÄ̳¾«Ó¢)


¡ï
°¢Èý°¢Àﱦ±¦(½ð±Ò+2): лл²ÎÓë
±¾Ìû½öÂ¥Ö÷¿É¼û
4Â¥2013-01-30 21:46:37
ÒÑÔÄ   ÉêÇëÄ£ÄâEPI   »Ø¸´´ËÂ¥   ±à¼­   ²é¿´ÎÒµÄÖ÷Ò³
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-20 7/350 2026-03-21 16:36 by barlinike
[¿¼ÑÐ] 279·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +14 chaojifeixia 2026-03-19 15/750 2026-03-21 13:24 by zhukairuo
[¿¼ÑÐ] 330Çóµ÷¼Á0854 +3 assdll 2026-03-21 3/150 2026-03-21 13:01 by ²«»÷518
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
[¿¼ÑÐ] һ־Ըɽ´ó07»¯Ñ§ 332·Ö ËÄÁù¼¶Òѹý ±¾¿ÆÉ½¶«Ë«·Ç Çóµ÷¼Á£¡ +3 ²»ÏëÀíÄã 2026-03-16 3/150 2026-03-21 03:59 by JourneyLucky
[¿¼ÑÐ] »úеר˶299Çóµ÷¼ÁÖÁ²ÄÁÏ +3 kkcoco25 2026-03-16 4/200 2026-03-21 03:52 by JourneyLucky
[¿¼ÑÐ] ¶þ±¾¿ç¿¼Ö£´ó²ÄÁÏ306Ó¢Ò»Êý¶þ +3 z1z2z3879 2026-03-17 3/150 2026-03-21 02:29 by JourneyLucky
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +4 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 8/400 2026-03-21 02:12 by JourneyLucky
[¿¼ÑÐ] 296Çóµ÷¼Á +6 www_q 2026-03-18 10/500 2026-03-20 23:56 by JourneyLucky
[¿¼ÑÐ] 304Çóµ÷¼Á +7 ˾¿Õ. 2026-03-18 7/350 2026-03-20 23:08 by JourneyLucky
[¿¼ÑÐ] ¿¼Ñе÷¼ÁÇóÑ§Ð£ÍÆ¼ö +3 ²®ÀÖ29 2026-03-18 5/250 2026-03-20 22:59 by JourneyLucky
[¿¼ÑÐ] AÇøÏß²ÄÁÏѧµ÷¼Á +5 ÖÜÖÜÎÞ¼« 2026-03-20 5/250 2026-03-20 21:33 by laoshidan
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +8 ¼òľChuFront 2026-03-19 8/400 2026-03-20 20:44 by zhukairuo
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +7 heming3743 2026-03-16 7/350 2026-03-20 19:31 by zhukairuo
[¿¼ÑÐ] 08¹¤Ñ§µ÷¼Á +5 Óû§573181 2026-03-20 5/250 2026-03-20 15:47 by xia_2003
[¿¼ÑÐ] ÕÐÊÕµ÷¼Á˶ʿ +4 lidianxing 2026-03-19 12/600 2026-03-20 12:25 by lidianxing
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +10 Liwangman 2026-03-15 10/500 2026-03-19 10:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 288Çóµ÷¼Á +4 Ææµã0314 2026-03-14 4/200 2026-03-14 23:04 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û