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gleerat

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿VASPÔËÐдíÎó ÒÑÓÐ3È˲ÎÓë

½ñÌ켯ȺÉϵÄVASP³öÎÊÌâÁË£¬Çë´ó¼Ò¿´¿´ÊÇʲôÎÊÌ⡣ллÁË
ÒýÓûØÌû:
running on    4 nodes
distr:  one band on    1 nodes,    4 groups
vasp.4.6.28 25Jul05 complex
POSCAR found :  0 types and    0 ions
[node5:25238] *** Process received signal ***
[node5:25238] Signal: Segmentation fault (11)
[node5:25238] Signal code: Address not mapped (1)
[node5:25238] Failing at address: 0x100
[node5:25238] [ 0] /lib64/tls/libpthread.so.0 [0x30bc30c430]
[node5:25238] [ 1] /home/bin/vasp.openmpi(cvt_text_to_ieee_t+0x44) [0x6b8e7c]
[node5:25238] [ 2] /home/bin/vasp.openmpi(for__cvt_value+0xa4c) [0x6b53a2]
[node5:25238] [ 3] /home/bin/vasp.openmpi(for_read_int_lis_xmit+0x6c6) [0x6928dc]
[node5:25238] [ 4] /home/bin/vasp.openmpi(rdatab_+0x143c) [0x6734b0]
[node5:25238] [ 5] /home/bin/vasp.openmpi(reader_+0x4f93) [0x5d364b]
[node5:25238] [ 6] /home/bin/vasp.openmpi(MAIN__+0x27c6) [0x416306]
[node5:25238] [ 7] /home/bin/vasp.openmpi(main+0x32) [0x413b2a]
[node5:25238] [ 8] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x30bb81c3fb]
[node5:25238] [ 9] /home/bin/vasp.openmpi [0x413a6a]
[node5:25238] *** End of error message ***
[node5:25240] *** Process received signal ***
[node5:25240] Signal: Segmentation fault (11)
[node5:25240] Signal code: Address not mapped (1)
[node5:25240] Failing at address: 0x100
[node5:25240] [ 0] /lib64/tls/libpthread.so.0 [0x30bc30c430]
[node5:25240] [ 1] /home/bin/vasp.openmpi(cvt_text_to_ieee_t+0x44) [0x6b8e7c]
[node5:25240] [ 2] /home/bin/vasp.openmpi(for__cvt_value+0xa4c) [0x6b53a2]
[node5:25240] [ 3] /home/bin/vasp.openmpi(for_read_int_lis_xmit+0x6c6) [0x6928dc]
[node5:25240] [ 4] /home/bin/vasp.openmpi(rdatab_+0x143c) [0x6734b0]
[node5:25240] [ 5] /home/bin/vasp.openmpi(reader_+0x4f93) [0x5d364b]
[node5:25240] [ 6] /home/bin/vasp.openmpi(MAIN__+0x27c6) [0x416306]
[node5:25240] [ 7] /home/bin/vasp.openmpi(main+0x32) [0x413b2a]
[node5:25240] [ 8] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x30bb81c3fb]
[node5:25240] [ 9] /home/bin/vasp.openmpi [0x413a6a]
[node5:25240] *** End of error message ***
[node5:25239] *** Process received signal ***
[node5:25239] Signal: Segmentation fault (11)
[node5:25239] Signal code: Address not mapped (1)
[node5:25239] Failing at address: 0x100
[node5:25239] [ 0] /lib64/tls/libpthread.so.0 [0x30bc30c430]
[node5:25239] [ 1] /home/bin/vasp.openmpi(cvt_text_to_ieee_t+0x44) [0x6b8e7c]
[node5:25239] [ 2] /home/bin/vasp.openmpi(for__cvt_value+0xa4c) [0x6b53a2]
[node5:25239] [ 3] /home/bin/vasp.openmpi(for_read_int_lis_xmit+0x6c6) [0x6928dc]
[node5:25239] [ 4] /home/bin/vasp.openmpi(rdatab_+0x143c) [0x6734b0]
[node5:25239] [ 5] /home/bin/vasp.openmpi(reader_+0x4f93) [0x5d364b]
[node5:25239] [ 6] /home/bin/vasp.openmpi(MAIN__+0x27c6) [0x416306]
[node5:25239] [ 7] /home/bin/vasp.openmpi(main+0x32) [0x413b2a]
[node5:25239] [ 8] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x30bb81c3fb]
[node5:25239] [ 9] /home/bin/vasp.openmpi [0x413a6a]
[node5:25239] *** End of error message ***
[node5:25237] *** Process received signal ***
[node5:25237] Signal: Segmentation fault (11)
[node5:25237] Signal code: Address not mapped (1)
[node5:25237] Failing at address: 0x100
[node5:25237] [ 0] /lib64/tls/libpthread.so.0 [0x30bc30c430]
[node5:25237] [ 1] /home/bin/vasp.openmpi(cvt_text_to_ieee_t+0x44) [0x6b8e7c]
[node5:25237] [ 2] /home/bin/vasp.openmpi(for__cvt_value+0xa4c) [0x6b53a2]
[node5:25237] [ 3] /home/bin/vasp.openmpi(for_read_int_lis_xmit+0x6c6) [0x6928dc]
[node5:25237] [ 4] /home/bin/vasp.openmpi(rdatab_+0x143c) [0x6734b0]
[node5:25237] [ 5] /home/bin/vasp.openmpi(reader_+0x4f93) [0x5d364b]
[node5:25237] [ 6] /home/bin/vasp.openmpi(MAIN__+0x27c6) [0x416306]
[node5:25237] [ 7] /home/bin/vasp.openmpi(main+0x32) [0x413b2a]
[node5:25237] [ 8] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x30bb81c3fb]
[node5:25237] [ 9] /home/bin/vasp.openmpi [0x413a6a]
[node5:25237] *** End of error message ***
mpirun noticed that job rank 0 with PID 25237 on node node5 exited on signal 11 (Segmentation fault).
3 additional processes aborted (not shown)

ºóÀ´ÎÒ·¢ÏÖ£¬vasp±¾ÉíûÎÊÌ⣬ÊÇÎÒʹÓõÄÒ»¸ö½Å±¾£¬Ö®Ç°Õâ¸ö½Å±¾Ò»Ö±Õý³£µÄ£¬ÏÖÔڽű¾³öÎÊÌâÁË¡£ÃüÁî·ÅÔڽű¾Öоͻá³ö´í¡£
ÒýÓûØÌû:
#!/bin/sh
rm WAVECAR
for i in 0.95 0.96 0.97 0.98 0.99 1.00
do
cat > POSCAR < System = CaFe2As2 afm-opt               
  0.96999999999999997     
    $i    0.0000000000000000    0.0000000000000000
     0.0000000000000000    5.4501999999999997    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.5061999999999998
   4   8   8
Direct
  0.0000000000000000 -0.0000000000000000 -0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000 -0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000 -0.0000000000000000
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.7500000000000000  0.7500000000000000  0.2500000000000000
  0.7500000000000000  0.2500000000000000  0.7500000000000000
  0.2500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.2500000000000000  0.2500000000000000
  0.2500000000000000  0.7500000000000000  0.2500000000000000
  0.2500000000000000  0.2500000000000000  0.7500000000000000
  0.3608571367508424  0.0000000000000000  0.0000000000000000
  0.3608571367508424  0.5000000000000000  0.5000000000000000
  0.8608571367508423 -0.0000000000000000  0.5000000000000000
  0.8608571367508423  0.5000000000000000  0.0000000000000000
  0.6391428632491577 -0.0000000000000000  0.0000000000000000
  0.6391428632491577  0.5000000000000000  0.5000000000000000
  0.1391428632491576  0.0000000000000000  0.5000000000000000
  0.1391428632491576  0.5000000000000000  0.0000000000000000
!
cp INCAR.relax INCAR ; cp KPOINTS.relax KPOINTS
echo "c= $i Full Relaxtion"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
cp OUTCAR OUTCAR.relax ; cp OSZICAR OSZICAR.relax
cp CONTCAR POSCAR ; cp INCAR.static INCAR ; cp KPOINTS.static KPOINTS
echo "c= $i Static Selfconsistent"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
cp OSZICAR OSZICAR.static ; cp OUTCAR OUTCAR.static
cp INCAR.nsc INCAR ; cp KPOINTS.nsc KPOINTS
echo "c= $i Non-Selfconsistent"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
cp OUTCAR "c=$i_OUTCAR"
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'`
V=`grep "volume" OUTCAR | tail -1 | awk '{printf "%12.4f \n", $5 }'`
echo $i $V $E >>EtVo.dat
echo $i $E >>murn.in
done

[ Last edited by gleerat on 2010-11-13 at 13:07 ]
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gleerat

ľ³æ (ÕýʽдÊÖ)

¡ï
zxzj05(½ð±Ò+1):лл½»Á÷£¡ 2010-10-05 17:18:49
ÒýÓûØÌû:
Originally posted by bingmou at 2010-10-03 17:08:20:
¶Î´íÎó£¬Ã÷ÏÔÊdzÌÐò±àÒëÓдí»òÕßÓ²¼þÓдí

ºóÀ´ÎÒ²ÅÖªµÀ£¬Èí¼þûÎÊÌ⣬ֱ½ÓÓÃÃüÁîÐÐÖ´ÐÐvaspûÎÊÌ⣬·ÅÔڽű¾ÖÐÔËÐоͳöÎÊÌâÁË¡£
Ææ¹ÖµÄÊÇÕâ¸ö½Å±¾ÎÒÓÃÁ˺ܳ¤Ê±¼äÁË£¬Ò»Ö±Ã»ÓгöÎÊÌâ¡£ÕâÊÇÎҵĽű¾£º
ÒýÓûØÌû:
#!/bin/sh
rm WAVECAR
for i in 0.95 0.96 0.97 0.98 0.99 1.00
do
cat > POSCAR < System = CaFe2As2 afm-opt               
  0.96999999999999997     
    $i    0.0000000000000000    0.0000000000000000
     0.0000000000000000    5.4501999999999997    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.5061999999999998
   4   8   8
Direct
  0.0000000000000000 -0.0000000000000000 -0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000 -0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000 -0.0000000000000000
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.7500000000000000  0.7500000000000000  0.2500000000000000
  0.7500000000000000  0.2500000000000000  0.7500000000000000
  0.2500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.2500000000000000  0.2500000000000000
  0.2500000000000000  0.7500000000000000  0.2500000000000000
  0.2500000000000000  0.2500000000000000  0.7500000000000000
  0.3608571367508424  0.0000000000000000  0.0000000000000000
  0.3608571367508424  0.5000000000000000  0.5000000000000000
  0.8608571367508423 -0.0000000000000000  0.5000000000000000
  0.8608571367508423  0.5000000000000000  0.0000000000000000
  0.6391428632491577 -0.0000000000000000  0.0000000000000000
  0.6391428632491577  0.5000000000000000  0.5000000000000000
  0.1391428632491576  0.0000000000000000  0.5000000000000000
  0.1391428632491576  0.5000000000000000  0.0000000000000000
!
cp INCAR.relax INCAR ; cp KPOINTS.relax KPOINTS
echo "c= $i Full Relaxtion"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
cp OUTCAR OUTCAR.relax ; cp OSZICAR OSZICAR.relax
cp CONTCAR POSCAR ; cp INCAR.static INCAR ; cp KPOINTS.static KPOINTS
echo "c= $i Static Selfconsistent"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
cp OSZICAR OSZICAR.static ; cp OUTCAR OUTCAR.static
cp INCAR.nsc INCAR ; cp KPOINTS.nsc KPOINTS
echo "c= $i Non-Selfconsistent"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
cp OUTCAR "c=$i_OUTCAR"
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'`
V=`grep "volume" OUTCAR | tail -1 | awk '{printf "%12.4f \n", $5 }'`
echo $i $V $E >>EtVo.dat
echo $i $E >>murn.in
done

Ã÷²ì¡¢É÷˼¡¢óÆÐÐ
4Â¥2010-10-04 09:07:19
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bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
cenwanglai(½ð±Ò+1):ºÇºÇ£¬ÓÐɶ°ì·¨ÄØ£¿ 2010-10-07 11:19:42
¶Î´íÎó£¬Ã÷ÏÔÊdzÌÐò±àÒëÓдí»òÕßÓ²¼þÓдí
2Â¥2010-10-03 17:08:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
bingmou(½ð±Ò+2):Ó¦¸ÃÊÇÕâ¸öÎÊÌâ²Å¶Ô£¬Ð»Ð»½»Á÷ 2010-10-03 22:05:03
POSCAR found :  0 types and    0 ions
POSCARÉèÖÃÓÐÎÊÌâ°É
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3Â¥2010-10-03 19:25:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÓÃÕâ¸ö½Å±¾Éú³ÉµÄPOSCARÊÇÔõôÑùµÄÄØ£¿
5Â¥2010-10-05 09:54:29
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