Znn3bq.jpeg
²é¿´: 2694  |  »Ø¸´: 12
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

slz0811

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖúÍê½á¡¿LinuxϵͳÏÂMS5.5µÄ²¢ÐмÆËãµ÷¶ÈÎÊÌâ

ÏȽéÉÜÏÂÎÒÃÇ¿ÎÌâ×飬̫ԭÀí¹¤´óѧ ú¿ÆÑ§ÖصãʵÑéÊÒ Íõ±¦¿¡½ÌÊÚ
Ïêϸ¼û£ºhttp://qcc.tyut.edu.cn/

ÎÒÃÇÒÔǰÊÇÔÚwindowÏÂʹÓÃMS£¬ÐÂÂòÁËVASP£¬Í¬Ê±¹ºÂòÁË3̨32ºËµÄ·þÎñÆ÷£¨Linux£©£¬²¢ÐмÆËã¡£

ÏÖÔÚÎÒʹÓõÄÊÇLinuxϵͳϵÄMS5.5¡£Óöµ½Ò»Ð©ÎÊÌ⣬ÈçÏ£º

µ±ÎÒÔÚÌá½»Ò»¸öÈÎÎñ96¸öºË£¬3̨ÄܺܺõķÖÅäÔËÐС£

µ±ÎÒÌá½»6¸öÈÎÎñ£¬Ã¿¸öÈÎÎñ8ºË£¬48¸öºË¶¼ÔÚµÚһ̨ÉÏË㣬ÓÐ6¸öºËû×Ô¶¯·ÖÅäµ½µÚ¶þ̨ÔËÐС£ÕâÑùЧÂʺܵͣ¬µÚ¶þÈý̨¾Í¿Õ×ÅÄØ¡£

Ôõô²ÅÄÜʹ48ºËµÄÈÎÎñ£¬32ºËÔÚµÚһ̨£¬Ê£ÏÂ16ºËÔÚµÚ¶þ̨Ë㣬ÈçºÎÉèÖã¿

ÎÒÃÇÓÐÊï¹âµ÷¶Èϵͳ£¬Èçͼ£¬Õâ¸öÄܽâ¾öÎÊÌâ²»£¿
ÎÊÌâû½â¾ö°¡£¬¿´À´µÈÏ´ÎÅàѵʱÔÙ¿´°É¡£







[ Last edited by slz0811 on 2011-4-25 at 19:26 ]
»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
¡ï ¡ï
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-04-08 14:47:54
slz0811(½ð±Ò+60): ллָµã¡£ 2011-04-08 15:10:57
ÄãµÄǰÁ½¸öÎÊÌâÓ¦¸ÃÊDz¶àµÄ£¬msÈç¹ûÄãÒª¿ç½Úµã¼ÆË㣬×îºÃʹÓÃ×÷Òµµ÷¶Èϵͳ£¬MSºÃÏñ¶Ôgridviewµ÷¶Èϵͳ²»ÊǺÜÖ§³Ö£¬µ±È»ÄãÓýű¾µÄ»°Ó¦¸Ã¿ÉÒÔ£¬ÏñÄã˵µÄ6¸ö8ºËµÄ×÷ÒµÌá½»ÉϺó¶¼ÔÚµÚÒ»¸ö½ÚµãËã¾ÍÊÇÕâ¸öÔ­Òò£¬²¢ÇÒÄãµÄµÚÒ»¸ö½ÚµãµÄ6¸ö×÷Òµ¿ÉÄÜÕ¼ÓÃPCU¶¼²»µ½100%¡£

¹ØÓڽű¾£¬×îºÃ×ÉѯһÏÂÊï¹âµÄ¹¤³Ìʦ»òÊDzο¼Ò»Ð©Êï¹âµÄ×÷Òµµ÷¶ÈϵͳµÄһЩģ°å£¬È»ºó¸ù¾ÝÄã×Ô¼ºµÄÐèÒª£¬ÍøÉÏÒ²ÓÐһЩms×÷ÒµµÄÄ£°åµÄ£¬¿ÉÒԲο¼Ò»Ï£¬±ÈÈçÏÂÃæµÄ
http://www.linuxidc.com/Linux/2011-01/31234p2.htm
²»¹ýÐèÒª×Ô¼ºÐÞ¸ÄÒ»ÏÂ

×îºóÒ»¸ö£¬Ã»ÓÐ˵msµÄÉèÖÃÖ±½Óת»¯ÎªVASPµÄÊäÈëÕâôһ˵£¬ÒªÊÇ¿ÉÒÔÕâÑù£¬´ó¼Ò¶¼¶àʡʣ¬Èí¼þ²»Í¬£¬ÉèÖõIJÎÊýÒ²»á²»Í¬µÄ£¬²»ÊǼòµ¥µÄת»¯¾Í¿ÉÒԵģ¬Ò»°ãÌṩµÄת»¯Ò²¾ÍÍ£ÁôÔÚÊý¾Ý¸ñʽµÄת»¯ÉÏ£¬Ò²¾ÍÊÇ×ø±êÎļþµÄת»¯ÉÏ£¬VASPµÄÊäÈ뻹Êǽ¨Òé×Ô¼ºÃþË÷һϣ¬¶ÔÄãÒÔºóµÄ¼ÆËãºÜÓаïÖúµÄ£¬Â¥ÉϵľÍÊǸæËßÄãÈçºÎ×öPOSCARµÄ¹ý³Ì£¬Õ¾ÄÚ¹ØÓÚVASPµÄÊäÈëÓкܶàÌÖÂÛ£¬¿ÉÒÔ¿´¿´£¬»òÐí¶ÔÄãÓаïÖú

×îºó×£ÄãÔçÈÕ½â¾ö:
)
3Â¥2011-04-08 14:43:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð
¡ï ¡ï
slz0811(½ð±Ò+20): ллָµã£¡ 2011-04-08 13:41:59
zzy870720z(½ð±Ò+2): ллָ½Ì 2011-04-08 14:31:48
ûÔõôÓùýMS£¬¾Í˵Ôõôͨ¹ýMS½¨Ä£µ¼³övaspµÄPOSCAR°É
ÔÚMSϽ¨ºÃÄ£ÐÍ£¬µã»÷Modules->CASTEP->Files->save Files
È»ºóÔÚÎÒµÄÎĵµ->Materials Studio ProjectsÖнøÈëËù¶ÔÓ¦µÄproject£¬±ÈÈçÃû×ÖÊÇaaa£¬Ôò½øÈëaaa Files->Documents->xxx CASTEP Energy£¬È»ºó´ò¿ªÕâ¸öÃûΪxxxµÄcellÎļþ£¬ÕâÀïxxxÊÇÄã½á¹¹µÄÃû×Ö¡£×¢ÒâÕâ¸öÎļþÊÇÒþ²ØÎļþ
È»ºó¸ù¾ÝvaspµÄ¸ñʽÐ޸ĸÃÕâ¸öÎļþ¾Í¿ÉÒÔÓÃ×÷POSCAR
vaspÆäËûÊäÈëÎļþÓëmsûÓйØÏµ£¬×Ô¼ºÐ´¾Í¿ÉÒÔ

[ Last edited by sunyang1988 on 2011-4-8 at 13:43 ]
2Â¥2011-04-08 13:31:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

phys

ľ³æ (ÕýʽдÊÖ)


¡ï
slz0811(½ð±Ò+5): ¶àл½»Á÷¡£ 2011-04-08 15:11:34
zzy870720z(½ð±Ò+1): лл½¨Òé 2011-04-09 00:12:44
ÒýÓûØÌû:
Originally posted by sunyang1988 at 2011-04-08 13:31:59:
ûÔõôÓùýMS£¬¾Í˵Ôõôͨ¹ýMS½¨Ä£µ¼³övaspµÄPOSCAR°É
ÔÚMSϽ¨ºÃÄ£ÐÍ£¬µã»÷Modules->CASTEP->Files->save Files
È»ºóÔÚÎÒµÄÎĵµ->Materials Studio ProjectsÖнøÈëËù¶ÔÓ¦µÄproject£¬±ÈÈçÃû×ÖÊÇaaa ...

Ϊʲô²»±£´æÎªpdb¸ñÊ½ÄØ£¿ÄÇÑù²»ÊǸüÈÝÒ×Ð޸ijÉposcarÂð£¿
4Â¥2011-04-08 14:59:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

slz0811

ľ³æ (СÓÐÃûÆø)


×¼±¸×÷ÒµÌá½»½Å±¾£º

cat msi.pbs

#PBS -N model

#PBS -l nodes=2:ppn=8

#PBS -q high

project_name=model

cd $PBS_O_WORKDIR

rm .machine

rm APPFILE

rm $project_name.castep

NSLOTS=`cat ${PBS_NODEFILE} | wc -l`

$MS_INSTALL_ROOT/share/bin/create_appfile.sh -np $NSLOTS -list $PBS_NODEFILE -command "$MS_INSTALL_ROOT/bin/castepexe_mpi.exe $project_name"

/opt/hpmpi/bin/mpirun -ibv -e MPI_REMSH=/usr/bin/ssh -cpu_bind=v ¨Cprot -f ./APPFILE


Õâ¸ö½Å±¾ÔõôÐÞ¸ÄÄØ£¿ÐèÒªÐÞ¸ÄÄÄЩÐУ¿
5Â¥2011-04-08 16:23:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÀà284µ÷¼Á +40 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 48/2400 2026-04-10 23:28 by 314126402
[¿¼ÑÐ] 296Çóµ÷¼Á +11 Íô£¡£¿£¡ 2026-04-10 13/650 2026-04-10 23:16 by Ftglcn90
[¿¼ÑÐ] Çóµ÷¼Á +9 ÕÅ·¬ÇѲ»³´µ° 2026-04-10 10/500 2026-04-10 22:07 by СС³æ¹Ï
[¿¼ÑÐ] ²ÄÁÏרҵ344Çóµ÷¼Á +16 hualkop 2026-04-10 21/1050 2026-04-10 17:28 by laoshidan
[¿¼ÑÐ] ±¾9 Ò»Ö¾Ô¸Î÷¹¤´ó085601 324Çóµ÷¼Á +5 wysyjs25 2026-04-10 5/250 2026-04-10 16:57 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Ê¦·¶ÉúÎïѧ326·Ö£¬Çóµ÷¼Á +8 Áõīī 2026-04-09 8/400 2026-04-10 12:00 by pengliang8036
[¿¼ÑÐ] 0702ÎïÀíѧѧ˶299Çóµ÷¼Á +6 ÆîÆâÁ¬ 2026-04-06 6/300 2026-04-10 11:10 by Roomoo
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +20 xhhdjdjsjks 2026-04-09 20/1000 2026-04-10 10:25 by ËïСС12457
[¿¼ÑÐ] 08600ÉúÎïÓëÒ½Ò©-327 +10 18755400796 2026-04-05 10/500 2026-04-10 08:14 by kangsm
[¿¼ÑÐ] Çóµ÷¼Á +5 archer.. 2026-04-09 7/350 2026-04-09 22:18 by lbsjt
[¿¼ÑÐ] ³õÊÔ·Ö332£¬Ò»Ö¾Ô¸±¨¿¼Î÷±±¹¤Òµ´óѧ£¬ +11 ¹ÊÈË?? 2026-04-09 11/550 2026-04-09 21:54 by JineShine
[¿¼ÑÐ] 348Çóµ÷¼Á +3 candyyyi 2026-04-09 3/150 2026-04-09 17:20 by ¶ÎΰÑÞ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +13 ±ù±ù£¬£¬£¬ 2026-04-07 13/650 2026-04-09 17:01 by Lilly_Li
[¿¼ÑÐ] 283µç×ÓÐÅÏ¢Çóµ÷¼Á +4 ÈýʯWL 2026-04-08 4/200 2026-04-09 10:21 by wp06
[¿¼ÑÐ] ÉúÎïѧѧ˶£¬³õÊÔ351·Ö£¬Çóµ÷¼Á +4 ¡­¡«¡¢Íõ¡­¡« 2026-04-08 5/250 2026-04-08 21:49 by limeifeng
[¿¼ÑÐ] ÉúÎïÒ½Ò©µ÷¼Á£üSCIÖпÆÔºÈýÇøÒ»×÷+¶àÏî¿ÆÑгɹû +8 likangxing 2026-04-07 11/550 2026-04-08 00:02 by lys0704
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +18 Ò»ÑùYWY 2026-04-05 18/900 2026-04-07 15:49 by dxlg
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] ¿É¿çרҵµ÷¼Á +3 ÖÜµÄµÃµØ 2026-04-04 6/300 2026-04-04 22:21 by barlinike
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +6 ·¶¸ùÅà 2026-04-04 6/300 2026-04-04 14:27 by ÍÁľ˶ʿÕÐÉú
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û