²é¿´: 2384  |  »Ø¸´: 7

зá¿Í

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] shell½Å±¾ÎÊÌâ

дshell½Å±¾Ìá½»sge£¬µ«Ìá½»¼¯ÈºÖ®ºóqstatÏÔʾrunÒ»»á¾ÍEqw¡£¸Õ¸Õ½Ó´¥shell½Å±¾£¬¸ú×ÅÊéѧÁËÒ»±é£¬sgeÒÔ¼°mpiÓ÷¨¶¼ÊÇÁÙʱ²éÍøÉϵġ£Ö÷ÒªÒÉÎÊÓÐÕ⼸¸ö£º
0£¬ÏÈ˵ÎÒÒª×öµÄ£¬¾ÍÊÇͨ¹ý²»Í¬´óСµÄkµãÊýÄ¿À´²âÊÔÆäÔÚ¶àÉÙkµãʱºòÄÜÁ¿ÒѾ­¿ªÊ¼ÊÕÁ²¡£ÎÒµÄ×ö·¨ÊǰÑpwscfµÄ½Å±¾K_POINTS²¿·ÖÏÈɾµô³Ébeta12.ktest.inÎļþ£¬È»ºó´´½¨Ò»¸ö$k_points.inµÄÎļþ´æ·Å²»Í¬µÄkµã£¬È»ºóÓÃcat½«Ô­À´pwscf½Å±¾beta12.ktest.inÎļþÁ¬½ÓÆðÀ´³ÉΪһ¸öнű¾conjunction.in¡£ÕâЩ¶¼Í¨¹ýfor(())Ñ­»·À´ÓÃpw.xÀ´Ö´ÐС£
1£¬shellËäÈ»¶¼µ±×÷×Ö·û´¦Àíµ«ÊÇÎÒµÄnpÒѾ­ÉùÃ÷declare¹ýÁËΪºÎ´íÎóÌáʾ»¹»á˵Unable to read script file because of error: Numerical value invalid!
The initial portion of string "$np" contains no decimal number·ÇÊ®½øÖÆ£¿£¿£¿
2£¬Èô°Ñ#$ -pe orte8x $np¶¨Òå²¢Ðл·¾³£¬ºó¸Ä³ÉÊý×־ͿÉÒÔ½»µ«ÔËÐкóEqw£¬Í¶µÝÈÎÎñ³ö´í£¬ÕâÊÇʲôÒâ˼£¿
4£¬ÎÒÔÙдsge»òÕßpbe»·¾³±äÁ¿Ê±µ½µ×ÐèÒª±àдÄÇЩ±ØÒª±äÁ¿£¨ÍøÉÏËäÈ»ÓÐһЩµ«ÊǶ¼±ØÒªµÄô£©¼¯ÈºÉϲ¢Ã»ÓÐÌáʾ¡£
5£¬mpirunµÄÓ÷¨ÉϵÄÀí½â£¬npÊǺËÊý¾ÍÊÇ×ܹ²ÓÃnp¸öºËÀ´¼ÆË㣬npoolÊÇͨÐųØÊý£¬¾ÍÊǰÑ×ܵÄkµã·Ö³Énpl¸ö¿éÀ´¼ÆËã¡£np¸öºË³ýÒÔnpl¸ö¿é¾ÍÊÇÿ¸ö¿éÓÃÀ´¼ÆËãµÄºËÊý¡£ÊÇÕâ¸öÒâ˼ô£¿»¹ÓÐÍøÉÏÖ»ÓÐfortranºÍcµÄmpi±àд£¬¶ÔÓÚshellÀ´Ëµµ÷ÓÃmpiʱºòÓÃʲô½âÊÍÆ÷ô£¿»¹ÊÇ˵ÆäÖеÄÄǸö#$ -S /bin/bash/¾Í¹»ÁË¡£
6£¬ÎÒÓÐÒ»¸ö¿ÉÒÔÐ޸ĵĽű¾£¬µ«ÎÒÏ£ÍûÄÜÓÐÅóÓÑÄܰïæ½â´ðÒ»ÏÂÎÊÌ⣬µ±È»ÄúÒªÊǸøÏֳɵĽű¾ÎÒҲлл£¬¿ÉÎÒ»¹ÊÇÏ£ÍûÄܵõ½´ð¸´¡£Ð»Ð»¡£


#! /bin/bash/
#$ -S /bin/bash/
declare -i np=128
declare -i npl=16
np=${np}*1
npl=${npl}*1
INPUT_PATH="pwd"

#$ -pe orte8x $np
#$ -N beta12.kpoints.in
#$ -cwd
#$ -o /home/oai/work/tmp/outdir/err.out
#$ -j y
#$ -l h_cpu=12:00:00
#$ -q para0.q

if [ -f conjunction* ]
then rm -f conjunction*  
fi      
         
for((k=10;k <=30;k=k+10))
do      

cat > $k.points.in << EOF
K_POINTS {automatic}
$k $k 1 1 1 1
EOF


cat  beta12.ktest.in  $k.points.in > conjunction_$k.in


mpirun -np ${np} home/oai/work/software/espresso-5.2.1/bin/pw.x -npool $npl <$INPUT_PATH/conjunction_$k.in >> $INPUT_PATH/beta12.vcrelax_$k.out
  qsub $INPUT_PATH/beta12.kpoints.in
done
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

pwscf

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

зá¿Í

ľ³æ (СÓÐÃûÆø)

#! /bin/sh
#$ -S /bin/sh
module load intel/intel-ll
module load openmpi/intel-ll
export workdir=/home/oai/work/tmp/
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1

#$ -pe orte 4
#$ -N beta12.kpoints.in
#$ -cwd
#$ -o /home/oai/work/tmp/outdir/err.out
#$ -j y
#$ -l h_cpu=12:00:00
#$ -q para0.q


declare -i np=128
declare -i npl=16
np=${np}*1
npl=${npl}*1
INPUT_PATH="pwd"


if [ -f conjunction* ]
then rm -f conjunction*
fi

for((k=10;k <=30;k=k+10))
do

cat > $k.points.in << EOF
K_POINTS {automatic}
$k $k 1 1 1 1
EOF

cat beta12.ktest.in $k.points.in > conjunction_$k.in

mpirun -np ${np} home/oai/work/software/espresso-5.1/bin/pw.x -npool $npl <$INPUT_PATH/conjunction_$k.in >> $INPUT_PATH/beta12.vcrelax_$k.out


qsub $INPUT_PATH/beta12.kpoints.in
done
ÕâÊǰ´ÕÕ¼¯ÈºÒªÇóÐÂÐ޸ĵÄ
2Â¥2016-05-09 12:09:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

зá¿Í

ľ³æ (СÓÐÃûÆø)

3Â¥2016-05-11 12:31:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

зá¿Í

ľ³æ (СÓÐÃûÆø)

Òѽâ¾ö
4Â¥2016-05-19 13:06:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cugmsn

ľ³æ (ÖøÃûдÊÖ)

Don't stay in step,the profect partner is waiting there.
5Â¥2016-05-19 19:59:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cugmsn

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by зá¿Í at 2016-05-19 13:06:12
Òѽâ¾ö

¿ÉÒÔ·ÖÏíÒ»ÏÂÕýÈ·µÄ½Å±¾Âð£¿

·¢×ÔСľ³æAndroid¿Í»§¶Ë
Don't stay in step,the profect partner is waiting there.
6Â¥2016-05-19 20:00:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

зá¿Í

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by cugmsn at 2016-05-19 20:00:29
¿ÉÒÔ·ÖÏíÒ»ÏÂÕýÈ·µÄ½Å±¾Âð£¿
...

Æäʵ°ÑifÒÔ¼°for¸ñʽдÕýÈ·¾Íûʲ´ó´íÎóÁË£¬Ð´³ÉÌá½»½Å±¾µÄÐÎʽ¸üºÃ
7Â¥2016-05-23 13:58:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

зá¿Í

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by cugmsn at 2016-05-19 20:00:29
¿ÉÒÔ·ÖÏíÒ»ÏÂÕýÈ·µÄ½Å±¾Âð£¿
...

#! /bin/sh
#$ -S /bin/sh
#module load intel/intel-11
#module load openmpi/intel-11
export workdir=`pwd`
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1

nps=32
npls=4

NAME=pai3
if [ -f ${NAME} ]
then
   rm -fr ${NAME}
else
   mkdir ${NAME}
fi

cp ${NAME}.ktest.in `pwd`/${NAME}
cd `pwd`/${NAME}
#echo `pwd`
#echo "$workdir"


for (( k=10;k <=100;k=k+5 ))
do

cat > QSUB_${NAME}_kpoints_$k << LLL

#$ -pe orte8x 32
#$ -N kpoints
#$ -cwd
#$ -j y
#$ -l h_cpu=36:00:00
#$ -q para1.q


if [ -f *conjunction* ]
then rm -f *conjunction*
fi

if [ -f ${k}.points.in ]
then rm -f ${k}.points.in
fi

cat > $k.points.in << EOF
K_POINTS {automatic}
$k $k 1 1 1 1
EOF

cat ${NAME}.ktest.in $k.points.in > ${NAME}_conjunction_$k.in

mpirun -np ${nps} /home/gm/work/software/espresso-5.1/bin/pw.x -npool ${npls} <`pwd`/${NAME}_conjunction_$k.in >> `pwd`/${NAME}_vcrelax_$k.out

echo "$INPUT_PAHT"

rm -f $k.points.in ${NAME}_conjunction_$k.in
LLL

echo "`$workdir`"
#echo `pwd`
#echo "$INPUT_PATH"
qsub `pwd`/QSUB_${NAME}_kpoints_$k
#echo "$workdir"
done
8Â¥2016-05-23 14:01:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ зá¿Í µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 280Çóµ÷¼Á +11 ¹¾ààÏþÏþ 2026-03-18 12/600 2026-03-21 22:40 by ACS Nano¡ª¡ª
[¿¼ÑÐ] 313Çóµ÷¼Á +4 ËÁÈþ·¡Ò¼22 2026-03-19 4/200 2026-03-21 17:33 by ColorlessPI
[¿¼ÑÐ] 298Çóµ÷¼Á +4 Éϰ¶6666@ 2026-03-20 4/200 2026-03-21 17:14 by ѧԱ8dgXkO
[¿¼ÑÐ] 279·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +14 chaojifeixia 2026-03-19 15/750 2026-03-21 13:24 by zhukairuo
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ071000£¬Çóµ÷¼Á +3 ÑØ°¶Óб´¿Ç6 2026-03-21 3/150 2026-03-21 10:35 by ÄºÔÆÇ庮
[¿¼ÑÐ] 0856²ÄÁÏר˶353Çóµ÷¼Á +3 NIFFFfff 2026-03-20 3/150 2026-03-21 10:23 by luoyongfeng
[¿¼ÑÐ] 346Çóµ÷¼Á[0856] +4 WayneLim327 2026-03-16 7/350 2026-03-21 04:02 by JourneyLucky
[¿¼ÑÐ] 310Çóµ÷¼Á +3 baibai1314 2026-03-16 3/150 2026-03-21 03:56 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +12 yangfz 2026-03-17 12/600 2026-03-21 03:30 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ 336 Çóµ÷¼Á +3 An@. 2026-03-18 4/200 2026-03-21 01:39 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧÇóµ÷¼Á +4 Stella_Yao 2026-03-20 4/200 2026-03-20 20:28 by ms629
[¿¼ÑÐ] 353Çóµ÷¼Á +3 À­¹³²»Ðí±ä 2026-03-20 3/150 2026-03-20 19:56 by JourneyLucky
[¿¼ÑÐ] 086500 325 Çóµ÷¼Á +3 Áì´øÐ¡ÐÜ 2026-03-19 3/150 2026-03-20 18:38 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] ÕÐÊÕµ÷¼Á˶ʿ +4 lidianxing 2026-03-19 12/600 2026-03-20 12:25 by lidianxing
[¿¼²©] ÕÐÊÕ²©Ê¿1-2ÈË +3 QGZDSYS 2026-03-18 3/150 2026-03-20 11:58 by ßÉßÉßÉßɽÐ
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +4 ÉúÎ﹤³Ìµ÷¼Á 2026-03-16 12/600 2026-03-19 11:10 by ÉúÎ﹤³Ìµ÷¼Á
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û