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jglee646

金虫 (小有名气)

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虫号: 405002
注册: 2007-06-17
专业: 同步辐射技术及其应用

[交流] 【求助】VASP计算出错，求解！

计算刚开始，到这步出错了，程序自动结束，求助！
WARNING: wrap around error must be expected set NGX to 182
WARNING: wrap around error must be expected set NGY to 110
WARNING: wrap around error must be expected set NGZ to  74

parallel 3dFFT wavefunction:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3dFFT charge:
minimum data exchange during FFTs selected (reduces bandwidth)

错误信息如下：
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vaspmpi          000000000066DA44  Unknown             Unknown  Unknown
vaspmpi          000000000066D719  Unknown             Unknown  Unknown
vaspmpi          0000000000654F13  Unknown             Unknown  Unknown
vaspmpi          0000000000654D0C  Unknown             Unknown  Unknown
vaspmpi          000000000041C1F5  Unknown             Unknown  Unknown
vaspmpi          0000000000404C82  Unknown             Unknown  Unknown
libc.so.6       0000003DBBC1D8A4  Unknown             Unknown  Unknown
vaspmpi          0000000000404BA9  Unknown             Unknown  Unknown

编译器是intel fortran 10.1.015, mkl 10.0.3.020，编译过程是按照 intel官方的说明，http://software.intel.com/en-us/ ... -intel-mkl-in-vasp/，一步步来的。

.bash_profile文件如下：

# Intel Compiler
. /hptc_cluster/intel/fce/10.1.015/bin/ifortvars.sh
. /hptc_cluster/intel/cce/10.1.015/bin/iccvars.sh
. /hptc_cluster/intel/idbe/10.1.015/bin/idbvars.sh

# Intel MKL
. /hptc_cluster/intel/mkl/10.0.3.020/tools/environment/mklvarsem64t.sh
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/hptc_cluster/intel/mkl/10.0.3.020/lib/em64t

PATH=/hptc_cluster/intel/fce/10.1.015/bin:/hptc_cluster/intel/cce/10.1.015/bin:/hptc_cluster/intel/idbe/10.1.015/bin:/hptc_cluster/intel/mkl/10.0.3.020/tools/environment:$PATH

# VASP 4.6
export LD_LIBRARY_PATH=/hptc_cluster/intel/fce/10.1.015/lib:$LD_LIBRARY_PATH:/usr/local/lib:/usr/lib:/usr/lib64:/lib:/lib64:/hptc_cluster/intel/mkl/10.0.3.020/lib/em64t:/hptc_cluster/intel/impi/3.1/lib64

# MPI
PATH=/hptc_cluster/intel/impi/3.1/bin64:$PATH

makefile文件如下：

FFLAGS = -I/hptc_cluster/intel/mkl/10.0.3.020/include/fftw -FR -lowercase

# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
BLAS=-L/hptc_cluster/intel/mkl/10.0.3.020/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread

# use the mkl Intel lapack
LAPACK=-L/hptc_cluster/intel/mkl/10.0.3.020/lib/em64t -lmkl_intel_lp64  -lmkl_sequential -lmkl_core -lpthread

FC=/hptc_cluster/intel/impi/3.1/bin64/mpiifort
FCL=$(FC)

# fftw.3.0 is slighly faster and should be used if available
FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /hptc_cluster/intel/mkl/10.0.3.020/lib/em64t/libfftw3xf_intel.a

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