计算化学公社

标题: VASP5.4.1运行问题 [打印本页]

作者
Author: didi_dudu 时间: 2016-11-9 14:40
标题: VASP5.4.1运行问题
下了一个vasp.5.4.1，编译通了但是运行时候总是出错。WARNING: There is at least non-excluded one OpenFabrics device found,but there are no active ports detected (or Open MPI was unable to use
them).  This is most certainly not what you wanted.  Check your
cables, subnet manager configuration, etc.  The openib BTL will be
ignored for this job.

有没有大神指导这种错误是什么原因啊？
PS 编译过程中，使用的是intel11和openmpi1.8.7，安装之后如果串行计算可以运行，但是使用mpirun -np 10 vasp 这样来运行的话就会报错。
=============================================
makefile 如下

# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
         -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
         -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
         -DnoAugXCmeta -Duse_bse_te \
         -Duse_shmem -Dtbdyn

CPP       = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC       = mpif90
FCL       = mpif90 -mkl

FREE    = -free -names lowercase

FFLAGS    = -assume byterecl
OFLAG    = -O2
OFLAG_IN = $(OFLAG)
DEBUG    = -O0

MKL_PATH = $(MKLROOT)/lib/intel64
BLAS    =
LAPACK    =
BLACS    = -lmkl_blacs_openmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
         $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a
INCS    =-I$(MKLROOT)/include/fftw

LLIBS    = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB    = $(FC)
CC_LIB    = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this
SRCDIR    = ../../src
BINDIR    = ../../bin

欢迎光临计算化学公社 (http://ccc.keinsci.com/)