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Gina88

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uuv2010(½ð±Ò+1): »¶Ó­²ÎÓëÌÖÂÛ£¡ 2012-02-07 10:44:02
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2Â¥2012-02-07 09:06:04
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Gina88

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ÒýÓûØÌû:
2Â¥: Originally posted by ºØÒÇ at 2012-02-07 09:06:04:
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¼ÆËã»·¾³Ó¦¸ÃÊÇÒ»ÑùµÄ£¬ÒòΪÎÒÊÇÓÃÏÂÃæÕâ¸öÎļþÅúÁ¿Ìá½»µÄ¡£
#!/bin/bash
APP_NAME=snode
NP=16
RUN="RAW"

CURDIR=$PWD
#start creating .nodelist
rm -rf $CURDIR/nodelist >& /dev/null
for i in `echo $LSB_HOSTS`
do
    echo "$i" >> $CURDIR/nodelist
done
#.nodelist done

rm WAVECAR >& /dev/null
for i in  0.94 0.96 0.98 1.00 1.02 1.04 1.06
do
c=`echo "9.405986241642619*$i" |bc`
cp CONTCAR$i POSCAR
echo "c=9.405986241642619*$i angstrom"
time mpirun -np $NP -machinefile $CURDIR/nodelist $HOME/vasp.5.2/vasp.5.2
#mpirun -np $NP -machinefile $CURDIR/nodelist /home/users/vasp.4.6.31/pgi7_acml/vasp_para
E=`grep "entropy=" OUTCAR|tail -1|awk '{printf "%12.6f \n",$7 }'`
V=`grep "volume" OUTCAR|tail -1|awk '{printf "%12.4f \n",$5 }'`
echo "$c $E" >>commentVE
cp CONTCAR CONTCAR$i
done
3Â¥2012-02-07 09:22:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ºØÒÇ

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by Gina88 at 2012-02-07 09:22:06:
¼ÆËã»·¾³Ó¦¸ÃÊÇÒ»ÑùµÄ£¬ÒòΪÎÒÊÇÓÃÏÂÃæÕâ¸öÎļþÅúÁ¿Ìá½»µÄ¡£
#!/bin/bash
APP_NAME=snode
NP=16
RUN="RAW"

CURDIR=$PWD
#start creating .nodelist
rm -rf $CURDIR/nodelist >& /dev/ ...

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4Â¥2012-02-08 10:57:04
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Gina88

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ºØÒÇ at 2012-02-08 10:57:04:
ÄǾͲ»Çå³þÁË¡­¡­
ÊÔûÊÔÖØËãÒ»´Î£¿Ê²Ã´½á¹ûÄØ£¿

Ëã¹ý£¬»¹ÊÇÒ»ÑùµÄ½á¹û£¡ÓеÄʱºò¾«¶Èµ÷¸ß£¬È»ºó¾ÍÏÂÈ¥ÁË£¬ÓеÄʱºò¾ÍÊǾ«¶Èµ÷¸ß£¬Ò²Ï²»È¥.
5Â¥2012-02-10 12:00:52
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ºØÒÇ

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by Gina88 at 2012-02-10 12:00:52:
Ëã¹ý£¬»¹ÊÇÒ»ÑùµÄ½á¹û£¡ÓеÄʱºò¾«¶Èµ÷¸ß£¬È»ºó¾ÍÏÂÈ¥ÁË£¬ÓеÄʱºò¾ÍÊǾ«¶Èµ÷¸ß£¬Ò²Ï²»È¥.

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6Â¥2012-02-10 13:12:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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