[交流] 【求助成功】VASP运行错误已有3人参与

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)

#!/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