vasp并行非正常结束，segmentation fault
vasp计算的时候，最后的输出如下，这是什么问题啊？将计算的原子改小一点就没有这样的问题。。。 running on108 nodes
distr:one band on1 nodes,108 groups
vasp.4.6.28 25Jul05 complex
POSCAR found :2 types and324 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.364421277399E050.36442E05 -0.11238E06 12960 0.218E03
DAV: 2 0.612198390956E04 -0.30320E05 -0.28350E05 12960 0.618E02
DAV: 3-0.856698022529E03 -0.69787E04 -0.65780E04 14472 0.250E02
DAV: 4-0.150293630091E04 -0.64624E03 -0.61584E03 14688 0.816E01
DAV: 5-0.151504165061E04 -0.12105E02 -0.12046E02 14472 0.118E010.125E02
DAV: 6-0.148816643045E040.26875E02 -0.18055E03 18468 0.245E020.826E01
DAV: 7-0.130141620672E040.18675E03 -0.77774E02 17712 0.613E010.460E01
DAV: 8-0.126437929510E040.37037E02 -0.12873E02 19332 0.281E010.169E01
DAV: 9-0.126485612665E04 -0.47683E00 -0.50075E01 19764 0.194E010.104E01
DAV:10-0.126449147486E040.36465E00 -0.27472E01 18144 0.149E010.559E00
DAV:11-0.126414677201E040.34470E00 -0.23235E00 16632 0.401E000.206E00
DAV:12-0.126425581768E04 -0.10905E00 -0.69668E-01 14688 0.153E000.245E00
DAV:13-0.126417979992E040.76018E-01 -0.77231E-01 17064 0.329E000.148E00
DAV:14-0.126414008579E040.39714E-01 -0.74182E-02 18900 0.751E-010.485E-01
DAV:15-0.126413795005E040.21357E-02 -0.33246E-02 19008 0.327E-010.659E-02
DAV:16-0.126413850553E04 -0.55548E-03 -0.52028E-03 13824 0.958E-020.725E-02
DAV:17-0.126413846485E040.40675E-04 -0.85100E-04 14904 0.554E-02
1 F= -.12641385E04 E0= -.12590228E04d E =-.126414E04
yhrun: error: cn293: task 107: Segmentation fault
yhrun: error: cn292: tasks 96-106: Segmentation fault
yhrun: error: cn290: tasks 72-83: Segmentation fault
yhrun: error: cn285: tasks 12-23: Segmentation fault
yhrun: error: cn288: tasks 48-59: Segmentation fault
yhrun: error: cn287: tasks 36-47: Segmentation fault
yhrun: error: cn291: tasks 84-95: Segmentation fault
yhrun: error: cn286: tasks 24-35: Segmentation fault
yhrun: error: cn289: tasks 60-71: Segmentation fault
yhrun: error: cn284: tasks 0-11: Segmentation fault
自己记录一下
首先确认一下你的内存是否足够，其次，作为尝试：
1.把cutoff取小点试试
2.把k点减少再试试
如果能跑起来，基本上就是编译器的问题了
编译时修改一个参数，在FFLAGS里加-heap-arrays 64试试看
ulimit -s unlimited
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