Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3713  |  »Ø¸´: 22

tiechong

½ð³æ (ÖøÃûдÊÖ)

[½»Á÷] MolproÄÚ´æ²»×ã ÒÑÓÐ9È˲ÎÓë

±ÈÈçÿ¸öºËÓÐ2GBµÄÄڴ棬ÎÒÓÃÁË"memory,192,m"£¬°´ÕÕMolproµÄ˵Ã÷£¬ÊÇÿ¸öºËÓÃÁË192MW=1.5GBÄڴ棬¿ÉÊÇÿ´Î¶¼ÈÎÎñÖÕÖ¹£¬Ìáʾ"insufficient memory available - require 110715156  have  80466536"£¬ÄѵÀÊÇ˵ÎÒÖ»ÓÐ80MW=640MBÄڴ棿
ÓÚÊÇÎÒ¾ÍÔö¼ÓºËµÄ¸öÊý£¬ÓÃ64¸ö£¬128¸ö×ÜÐаɣ¿Ã¿¸öºË1.5G, ÎÒ64¸öºË96GÄÚ´æÁË¡£¿ÉÊÇ»¹ÊÇͬÑùµÄ´íÎóÐÅÏ¢¡£
ÓÚÊÇÎÒ¾ÍÎÊMolpro£¬È˼Ҵð¸´Ëµ£ºÄÚ´æµÄÐèÇó²»ÊÇËùÓк˵ÄÀۼƣ¬²»¹ÜÄãÓÃ1¸öºË»¹ÊÇ100¸öºË£¬Ã¿¸öºËËùÐèÒªµÄÄÚ´æ¶¼ÊÇÒ»ÑùµÄ¡£ÄѵÀÎÒµÃÔö¼Óµ¥¸öºËµÄÄڴ棿¿ÉÊǰ³ÃÇÕâÿ¸öºËÈ´Ö»ÓÐ2GBµÄÄÚ´æ°¡£¨ÒѾ­ÉèÁË1.5GBÁË£©

ÓùýMolproµÄ³æ×Ó³öÀ´ËµËµ¡£ÄѵÀËãMolproµÄµ¥ºË¶¼±ØÐëÓÐÔ¶´óÓÚ2GBµÄÄڴ棿±ÈÈçÈ«²¿ÊÇ5GBÉõÖÁ10GBÒ»¸öºË£¿

ÎÒÒ²¾ÍÊÇËãËãCASPT2(5,5),20¸öÔ­×Ó£¬Ò»¸ö¹ý¶É½ðÊôÔ­×Ó£¬Ã»ÓжԳÆÐÔ

[ Last edited by tiechong on 2014-2-17 at 06:55 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+2 2014-02-19 01:30:19
ÒýÓûØÌû:
7Â¥: Originally posted by tiechong at 2014-02-18 13:10:37
ÿ¸öcpuÓÐ2GBµÄÄڴ棬ÿ¸önodeÓÐ8¸öcpu...

´ÓÒ»¿ªÊ¼ÎÒ¾ÍºÜÆæ¹Ö¡°Ã¿¸öcpuÓÐ2GBµÄÄڴ桱ÕâÖÖ˵·¨...ÄÚ´æ¸úcpuÓÐÕâÖÖÁªÏµµÄÂð£¿ÔÚ×ÜÄÚ´æ×ã¹»µÄʱºò£¬·ÖÅ䏸µ¥¸öcpuµÄÄÚ´æÄѵÀ²»ÊÇÏë¶à´ó¾Í¶à´óÂð...
Â¥Ö÷µÄÒâ˼Èç¹ûÊÇָÿ¸önodeÓÐ8¸öcpuºÍ16GÄڴ棬ÄÇ¿ÉÒÔÊÔÊÔËĺ˻ò¸üÉÙºË...
9Â¥2014-02-18 13:38:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

qchem

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÇëmolproÊÇÔõô¹ºÂòµÄ£¬¶àÉÙÇ®£¿
Õâ¸ö¼ÆËãʵ¼ÊÐèÒª¶àÉÙÄÚ´æÄØ£¿ÏñGaussianÊÇ¿ÉÒÔ¹ÀËãµÄ
2Â¥2014-02-17 10:12:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kent1022

½ð³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÎÒÒ²ÊÇÒ»ÑùµÄÎÊÌ⣬²»ÊÇÉèСÁ˾ÍÊÇ´óÁË
3Â¥2014-02-17 15:51:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Ö÷ÁÐһϻúÆ÷µÄÅäÖã¬×ܹ²ÓжàÉÙ¸öcpu£¬¶àÉÙÄÚ´æ...
ÁíÍâÁÐÒ»ÏÂÊäÈëmolproÔËËãʱµÄÃüÁÒÔ¼°topÃüÁîÏ¿´µ½ÓÃÁ˼¸¸öcpu...
4Â¥2014-02-17 17:38:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+2 2014-02-19 01:30:34
Óõ¥ºËÊÔÊÔ°É¡£molproµÄ¶à²Î¿¼¼ÆËã²»ÄÜͨ¹ý²¢ÐÐÌá¸ßËÙ¶È£¬·´¶ø¸üÂý¡£ÁíÍ⣬Èç¹ûÓÃrs2cÄ£¿é×öcaspt2£¬»òÕßÔÙ¼ÓÉÏÃܶÈÄâºÏºÍ×é̬ɸѡ£¬¼ÆËãËÙ¶ÈÄÜÌá¸ßÒ»Á½¸öÊýÁ¿¼¶
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
5Â¥2014-02-17 20:52:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tiechong

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by qchem at 2014-02-17 10:12:19
ÇëmolproÊÇÔõô¹ºÂòµÄ£¬¶àÉÙÇ®£¿
Õâ¸ö¼ÆËãʵ¼ÊÐèÒª¶àÉÙÄÚ´æÄØ£¿ÏñGaussianÊÇ¿ÉÒÔ¹ÀËãµÄ

×éÀïÒÔǰÂòµÄ£¬ÎÒÒ²²»´óÇå³þ
6Â¥2014-02-18 13:09:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tiechong

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by fatpig8832 at 2014-02-17 17:38:18
Â¥Ö÷ÁÐһϻúÆ÷µÄÅäÖã¬×ܹ²ÓжàÉÙ¸öcpu£¬¶àÉÙÄÚ´æ...
ÁíÍâÁÐÒ»ÏÂÊäÈëmolproÔËËãʱµÄÃüÁÒÔ¼°topÃüÁîÏ¿´µ½ÓÃÁ˼¸¸öcpu...

ÿ¸öcpuÓÐ2GBµÄÄڴ棬ÿ¸önodeÓÐ8¸öcpu
7Â¥2014-02-18 13:10:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tiechong

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by beefly at 2014-02-17 20:52:02
Óõ¥ºËÊÔÊÔ°É¡£molproµÄ¶à²Î¿¼¼ÆËã²»ÄÜͨ¹ý²¢ÐÐÌá¸ßËÙ¶È£¬·´¶ø¸üÂý¡£ÁíÍ⣬Èç¹ûÓÃrs2cÄ£¿é×öcaspt2£¬»òÕßÔÙ¼ÓÉÏÃܶÈÄâºÏºÍ×é̬ɸѡ£¬¼ÆËãËÙ¶ÈÄÜÌá¸ßÒ»Á½¸öÊýÁ¿¼¶

rs2c²»ÄÜËãmulti-state caspt2°¡£¬ÎÒÊÇÒªÒ»Æð½â10¸ö̬£¬Õâ¸öµ¥¶À½âÈÝÒ×ÓöÉÏÊÕÁ²µÄÎÊÌâ°É
Èç¹ûµ¥¶À½âÒ»¸örs2cµÚ2¸ö̬¸ÃÓÃʲôcasscf²Î¿¼Ì¬£¬Ã²ËÆcasscf²»Äܵ¥¶À½âµÚ2¸ö̬£¬

[ Last edited by tiechong on 2014-2-18 at 13:16 ]
8Â¥2014-02-18 13:12:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ê®Èý¸öÎ÷¹Ï

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¼õÉÙºËÊý£¬Ôö´óÄÚ´æ
10Â¥2014-02-18 14:07:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ tiechong µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 275 Çóµ÷¼Á +4 Lei812514 2026-04-07 4/200 2026-04-07 20:55 by grlsj
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +13 ÄãºÃÃ÷ÌìÄãºÃ 2026-04-07 15/750 2026-04-07 19:41 by wenqingshen
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©273Çóµ÷¼Á +14 ÀóÌâÄÏǽ 2026-04-05 15/750 2026-04-07 16:29 by ¿É¿Ú¿ÉÀÖ²»¼Ó±ùØ
[¿¼ÑÐ] 081700»¯Ñ§¹¤³ÌÓë¼¼Êõ Ò»Ö¾Ô¸Öк£Ñó 323 Çóµ÷¼ÁѧУ +19 ÅûÐÇºÓ 2026-04-03 19/950 2026-04-07 15:14 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] ѧ˶»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Ò»Ö¾Ô¸Öйúº£Ñó´óѧ320+Çóµ÷¼Á +9 ÅûÐÇºÓ 2026-04-02 9/450 2026-04-07 12:53 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á Ò»Ö¾Ô¸°²»Õ´óѧ085601 +12 zyxÉϰ¶£¡ 2026-04-04 12/600 2026-04-07 02:09 by BruceLiu320
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©Çóµ÷¼Á +7 heguanhua 2026-04-05 8/400 2026-04-06 18:41 by macy2011
[¿¼ÑÐ] ¹¤¿Æ370Çóµ÷¼Á +3 äçÐļ弦µ° 2026-04-05 3/150 2026-04-06 10:55 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] Çóµ÷¼Á +5 chenxrlkx 2026-04-05 7/350 2026-04-06 07:54 by houyaoxu
[¿¼ÑÐ] 295Çóµ÷¼Á +8 FZAC123 2026-04-03 8/400 2026-04-05 17:46 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 7/350 2026-04-05 17:18 by Hdyxbekcb
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-04 4/200 2026-04-05 09:44 by zhq0425
[¿¼ÑÐ] 085400µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +5 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 6/300 2026-04-04 21:50 by hemengdong
[¿¼ÑÐ] 291Çóµ÷¼Á +4 ÃÔÃÉľľ 2026-04-01 5/250 2026-04-04 15:59 by sihailian3
[¿¼ÑÐ] 348·Ö»·¾³¹¤³Ì¡¤µ÷¼Á +10 ÎâÑå׿24k 2026-04-03 11/550 2026-04-04 14:19 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085701Çóµ÷¼Á +7 ¹¨ÓíÃú 2026-04-04 8/400 2026-04-04 13:49 by ССÊ÷2024
[¿¼ÑÐ] 265Çóµ÷¼Á +20 ÁºÁºÐ£Ð£ 2026-04-01 21/1050 2026-04-04 00:38 by userper
[¿¼ÑÐ] ±¾¿Æ985£¬×¨Òµ0812·Ö336Çóµ÷¼Á +4 ĪĪºÜÐÐ 2026-04-03 4/200 2026-04-03 21:31 by zhq0425
[¿¼ÑÐ] 289-Çóµ÷¼Á +4 ÕâÀïÊÇ_ 2026-04-03 4/200 2026-04-03 14:23 by 1753564080
[¿¼ÑÐ] 282Çóµ÷¼Á +13 ºôÎü¶¼ÊǼõ·Ê 2026-04-01 13/650 2026-04-02 14:10 by baoball
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û