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yh3166

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WIEN2KµÝ½»ÈÎÎñºó
µÚһȦֱ½Ó³ö´í   ÕÒÁ˺ܾà  ²»ÖªÔ­Òò¡£¡£¡£   µ«ÎÒµ¥»÷²âÊÔlapw0ûÎÊÌâ
   error: command   /opt/issp2/wien2k/lapw0para -up -c lapw0.def   failed
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likai0106

½ð³æ (СÓÐÃûÆø)

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yh3166(½ð±Ò+2): ÎÊÌâ½â¾öÁË£¬ÁªÏµ¹ÜÀíÔ±Á赀 2011-11-28 13:42:42
franch(½ð±Ò+5): лл»ØÌû½»Á÷ 2011-11-28 21:35:04
ÒýÓûØÌû:
3Â¥: Originally posted by yh3166 at 2011-11-28 08:47:02:
¶Ô  Îҵݽ»ÈÎÎñÑ¡µÄÊDz¢ÐÐ
¶à»úÔËÐÐÓÐ-pÑ¡Ïî      ÏÂÃæÊÇPBSµÝ½»ÈÎÎñ½Å±¾   °´Äã˵µÄÓ¦¸ÃûÎÊÌâ°É    ÎÒÕâ¸öÊDzâÊÔµÄ
EXEC="runsp_lapw -ec 0.00001 -cc 0.0001 -i 1 -p"

cat $PBS_NODEFILE > ...

ÊÇÕâÑùÎÒ²»ÖªµÀÄãµÄ²¢ÐбàÒëÖÐlapw0paraÕâ¸ö×é¿éÓÐûÓÐÎÊÌ⣿Èç¹ûÊÇËûÓÐÎÊÌâ¾Í²»Êǽű¾µÈÎÊÌâÁË¡£ËùÒÔÄã¿´¿´µÄ±àÒëÕâ¸öµØ·½ÓÐûÓдíÎó£¬Èç¹û²»ÊÇÄã±àÒëµÄÁªÏµÒ»Ï¹ÜÀíÔ±¡£
4Â¥2011-11-28 09:37:11
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

likai0106

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
1Â¥: Originally posted by yh3166 at 2011-11-27 19:41:55:
´ó¼ÒºÃ
WIEN2KµÝ½»ÈÎÎñºó
µÚһȦֱ½Ó³ö´í   ÕÒÁ˺ܾà  ²»ÖªÔ­Òò¡£¡£¡£   µ«ÎÒµ¥»÷²âÊÔlapw0ûÎÊÌâ
   error: command   /opt/issp2/wien2k/lapw0para -up -c lapw0.def   failed

ÄãµÄWIEN2KÊDZàÒë³É²¢ÐеÄô£¿»¹ÓÐÆäÔËÐжà»úµÄʱºòÒªÓÐ.machinesÎļþºÍ-pµÄÑ¡Ïî¡£
2Â¥2011-11-28 07:59:56
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yh3166

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by likai0106 at 2011-11-28 07:59:56:
ÄãµÄWIEN2KÊDZàÒë³É²¢ÐеÄô£¿»¹ÓÐÆäÔËÐжà»úµÄʱºòÒªÓÐ.machinesÎļþºÍ-pµÄÑ¡Ïî¡£

¶Ô  Îҵݽ»ÈÎÎñÑ¡µÄÊDz¢ÐÐ
¶à»úÔËÐÐÓÐ-pÑ¡Ïî      ÏÂÃæÊÇPBSµÝ½»ÈÎÎñ½Å±¾   °´Äã˵µÄÓ¦¸ÃûÎÊÌâ°É    ÎÒÕâ¸öÊDzâÊÔµÄ
EXEC="runsp_lapw -ec 0.00001 -cc 0.0001 -i 1 -p"

cat $PBS_NODEFILE > nodelist.$$
sed -i s/$/-ib/ nodelist.$$

echo "###################" > .machines
echo "granularity:1" >> .machines
echo "lapw0:"`sed -n 1p nodelist.$$` >> .machines

for i in `cat nodelist.$$`
do
        echo "1:"$i":1"  >> .machines
done
echo "extrafine:1"  >> .machines
rm -f nodelist.$$

$EXEC
3Â¥2011-11-28 08:47:02
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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