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我按照sobe大神的教程在VMware下安装了vasp，进行了编译，然后按照给的Hg的例子运行也没有问题。但是当我用vasp计算自己的东西的时候，出现了以下提示。以下是运行完整的命令，哪位帮忙看下是我软件安装出了问题，还是我vasp输入文件的问题。
bash-4.2# mpirun vasp -np 1
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 10 2020 11:40:49) complex
POSCAR found type information on POSCAR C N Co
POSCAR found : 3 types and 31 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
[guoxp:78367:0:78367] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x7ffc182680c0)
==== backtrace ====
0 /usr/lib64/libucs.so.0(+0x17970) [0x7f60c29d3970]
1 /usr/lib64/libucs.so.0(+0x17b22) [0x7f60c29d3b22]
2 vasp() [0x65d560]
3 vasp() [0xdcdf83]
4 vasp() [0xe39e48]
5 vasp() [0x14be9df]
6 vasp() [0x149b296]
7 vasp() [0x40e7e2]
8 /lib64/libc.so.6(__libc_start_main+0xf5) [0x7f60c4703555]
9 vasp() [0x40e6e9]
===================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 78367 RUNNING AT guoxp
= KILLED BY SIGNAL: 11 (Segmentation fault)
然后就停了
希望来一位大神帮忙解决下，小弟愿意有偿求助，真心地。 |
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发表于 Post on 2020-8-10 12:40:17
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