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hnuzhoulin金虫 (小有名气)
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[求助]
原来编译的siesta突然不能用，重新编译没错，运行出错
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前几天才尝试用gfortran和mpich2编译siesta，通过了，并且在test目录和example、目录下都能够计算得到差不多的结果。由于当时安装的mpich2用的是mpd，后来改用新版的mpich2换hydra作为进程调度的系统，于是重新编译了一下：这次尝试用ifort10+mpich2，编译过程没什么错误，但是在test目录下make，得到的错误如下： 于是我将可执行文件拷贝到第一次正确运行（gfortran编译成功那次）的目录，再次 ./siesta initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: O Atomic number: 8 Species number: 2 Label: H Atomic number: 1 Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Semicore shell(s) with -5 electrons included in the valence for O Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf O must be in PAO.Basis (it has semicore states) Stopping Program from Node: 0 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 不明白啊，为啥编译没问题，运行却出错？？ 还有曾经还编译出一个版本，在前台可以算，rocks集群系统交到后台有进程，但是不计算，郁闷啊。 求教。 [ Last edited by hnuzhoulin on 2011-7-19 at 16:02 ] |
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hnuzhoulin
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# # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996-2006. # # Use of this software constitutes agreement with the full conditions # given in the SIESTA license, as signed by all legitimate users. # .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 SIESTA_ARCH=x86_64-unknown-linux-gnu--Intel FPP= FPP_OUTPUT= FC=mpif90 RANLIB=ranlib SYS=nag SP_KIND=4 DP_KIND=8 KINDS=$(SP_KIND) $(DP_KIND) FFLAGS= -O2 ###-i-static #DUMMY_FOX= --enable-dummy FFLAGS_DEBUG= -g -O2 FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS= ARFLAGS_EXTRA= FCFLAGS_fixed_f= FCFLAGS_free_f90= FPPFLAGS_fixed_F= FPPFLAGS_free_F90= BLAS_LIBS=-L/vol6/intellib/mkl -lmkl_solver_lp64 -lmkl_intel_lp64 -lguide -lpthread LAPACK_LIBS=-L/vol6/intellib/mkl -lmkl_lapack95_lp64 -lmkl_sequential -lmkl_core -lpthread BLACS_LIBS=-L/vol6/intellib/mkl -lmkl_blacs_lp64 -lpthread SCALAPACK_LIBS=-L/vol6/intellib/mkl -lmkl_scalapack_lp64 -lpthread COMP_LIBS=dc_lapack.a liblapack.a libblas.a NETCDF_LIBS= NETCDF_INTERFACE= LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) #SIESTA needs an F90 interface to MPI #This will give you SIESTA's own implementation #If your compiler vendor offers an alternative, you may change #to it here. MPI_INTERFACE=libmpi_f90.a MPI_INCLUDE=/vol6/home/caeuser/wangyuhu/soft/mpi_default/include #Dependency rules are created by autoconf according to whether #discrete preprocessing is necessary or not. .F.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< .F90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< .f.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< .f90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $< |
11楼2011-08-10 11:04:07
2楼2011-07-19 20:22:05
hnuzhoulin
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3楼2011-07-20 11:09:27
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4楼2011-07-20 11:59:35