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¸÷λ¸ßÊÖ£¬´ó¼ÒºÃ£º ÎÒÏëдһ¸ö½Å±¾£¬Ä¿µÄÊǰÑTOTAL FORCEϵÄÁ¦µÄÊý¾Ý³ÊÏÖµ½commentÎļþÖС£Ò²¾ÍÊÇÎÒÏë°ÑOUTCARÀïµÄһϲ¿·Öͨ¹ý½Å±¾Ð´µ½commentÎļþÖС£ÈçÏ£º POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 4.05312 0.000010 -0.000006 -0.005155 0.00000 0.00000 10.13242 0.000022 -0.000013 -0.030471 1.24096 0.71646 2.02643 -0.000046 0.000027 -0.050123 1.24096 0.71646 8.10599 -0.000039 0.000023 0.059639 -0.00001 1.43293 0.00000 -0.000014 0.000008 0.029145 -0.00001 1.43293 6.07955 0.000067 -0.000039 -0.003035 ÎÒ×Ô¼ºÐ´µÄ½Å±¾ÈçÏ£º #!/bin/sh rm WAVECAR -rf source /opt/openmpi/openmpi-intel.sh source /etc/profile mpirun -np 16 -machinefile ma vasp E=`grep -A 7 TOTAL OUTCAR | tail -6 | awk '{printf "%12.6f \n"}'` echo $E >>comment ÆäÖÐsource /opt/openmpi/openmpi-intel.sh source /etc/profile mpirun -np 16 -machinefile ma vasp ÕâÈýÐÐÊÇÎÒÕâ¸ö»úÆ÷µÄÔËÐÐÖ¸ÁÕâ¸ö¾ø¶Ôû´í£¬µ«ÕâÖ®ÍâµÄ¾ÍÊÇÎÒϹдµÄÁË¡£ ×îºóµÄ½á¹û¾ÍÊÇcommentÎļþ¿Õ°×£¬»úÆ÷³öÏÖÈçÏÂÌáʾ£º fatal: not enough arguments to satisfy format string `%12.6f ' ^ ran out for this one Çó¸÷λǰ±²°ïÎÒ¸ÄÕýһϣ¬Ð»Ð»£¡ |
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jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï ¡ï
identation: ½ð±Ò+2, лл½»Á÷ 2014-02-25 15:53:44
identation: ½ð±Ò+2, лл½»Á÷ 2014-02-25 15:53:44
|
E=`grep -A 7 TOTAL OUTCAR | tail -6 | awk '{printf "%12.6f \n"}'` => E=`grep -A 7 TOTAL OUTCAR | tail -6 | awk '{printf "%12.6f %12.6f %12.6f \n",$4,$5,$6}'` |
2Â¥2014-02-21 22:59:53
ССöÎ000
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 6.6
- Ìû×Ó: 267
- ÔÚÏß: 111.8Сʱ
- ³æºÅ: 2648268
- ×¢²á: 2013-09-11
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ǰ±²£¬Ð»Ð»ÄúµÄÖ¸µ¼£¬×îºócommentµÄ½á¹ûÈçϳÊÏÖ£º 0.000010 -0.000006 -0.005155 0.000022 -0.000013 -0.030471 -0.000046 0.000027 -0.050123 -0.000039 0.000023 0.059639 -0.000014 0.000008 0.029145 0.000067 -0.000039 -0.003035 µ«ÎÒÓÖÏëÈÃËüÍêÈ«³ÊÏÖÏÂÃæµÄÈ«²¿ÄÚÈݼ°Ð´·¨ºÍ¸ñʽ£º POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 4.05312 0.000010 -0.000006 -0.005155 0.00000 0.00000 10.13242 0.000022 -0.000013 -0.030471 1.24096 0.71646 2.02643 -0.000046 0.000027 -0.050123 1.24096 0.71646 8.10599 -0.000039 0.000023 0.059639 -0.00001 1.43293 0.00000 -0.000014 0.000008 0.029145 -0.00001 1.43293 6.07955 0.000067 -0.000039 -0.003035 ²»ÒªÏñ0.000010 -0.000006 -0.005155 0.000022 -0.000013 -0.030471 -0.000046 0.000027 -0.050123 -0.000039 0.000023 0.059639 -0.000014 0.000008 0.029145 0.000067 -0.000039 -0.003035 ÕâÑùÔÓÂÒ£¬²¢ÇÒÓÐPOSITION TOTAL-FORCE (eV/Angst) ÕâÒ»ÐÐÒ²Òª¼ÓÉϰ¡!ǰ±²¸ÃÔõÂð¸Ä£¿ ![]() |

3Â¥2014-02-22 11:49:34
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï ¡ï
identation: ½ð±Ò+2, лл½»Á÷ 2014-02-25 15:53:51
identation: ½ð±Ò+2, лл½»Á÷ 2014-02-25 15:53:51
|
#!/bin/sh rm WAVECAR -rf source /opt/openmpi/openmpi-intel.sh source /etc/profile mpirun -np 16 -machinefile ma vasp grep -A 1 TOTAL OUTCAR > comment grep -A 7 TOTAL OUTCAR | tail -6 | \ awk '{printf "%12.6f %12.6f %12.6f %12.6f %12.6f %12.6f \n",$1,$2,$3,$4,$5,$6}' \ >> comment |
4Â¥2014-02-23 18:42:32
ССöÎ000
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 6.6
- Ìû×Ó: 267
- ÔÚÏß: 111.8Сʱ
- ³æºÅ: 2648268
- ×¢²á: 2013-09-11
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ǰ±²£¬ÕâÑùдµÄ»°»¹¶ÔÂ𣿠grep TOTAL OUTCAR |tail -1 >>comment grep -A 7 TOTAL OUTCAR | tail -6 | \ awk '{printf "%12.6f %12.6f %12.6f %12.6f %12.6f %12.6f \n",$1,$2,$3,$4,$5,$6}' \ >> comment »ògrep -A 1 TOTAL OUTCAR |tail -1 >>comment grep -A 7 TOTAL OUTCAR | tail -6 | \ awk '{printf "%12.6f %12.6f %12.6f %12.6f %12.6f %12.6f \n",$1,$2,$3,$4,$5,$6}' \ >> comment ÄÄ£¿ |

5Â¥2014-02-25 12:43:20
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï ¡ï
identation: ½ð±Ò+2, лл½»Á÷ 2014-02-25 15:53:59
identation: ½ð±Ò+2, лл½»Á÷ 2014-02-25 15:53:59
|
grep TOTAL OUTCAR |tail -1 >>comment Œ¦~ TOTAL ÔÚ OUTCAR ƒÈºÜ¶à´Î ‘ªÔ“Òª¼Ó tail ›]åe tail ÎÒ±ÈÝ^ϲšgŒ‘³É tail -n 1 Òòžé tail -1 ²»ÊÇÿһ̨™CÆ÷µÄ tail ¶¼¿ÉÒÔß@˜ÓŒ‘ ËùÒÔÍêÕûŒ‘·¨‘ªÔ“ÊÇ grep TOTAL OUTCAR | tail -n 1 >> comment |
6Â¥2014-02-25 14:14:26













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