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【求助】vasp安装问题 已有5人参与
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大家好！我在编译vasp时出现如下偶的错误，系统是Ubuntu10.04，IFC，mkl，都是Intel编译套装，openmpi 串行时： /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_barrier' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_critical' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_ok_to_fork' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_end_critical' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_dispatch_init_8' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_global_thread_num' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_serialized_parallel' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_end_ordered' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_fork_call' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_dispatch_next_8' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_for_static_fini' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `omp_get_num_procs' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `omp_get_max_threads' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_ordered' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `omp_get_thread_num' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_for_static_init_4' /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.so: undefined reference to `__kmpc_for_static_init_8' make: *** [vasp] Error 1 并行的时候也出错： b -ldmy ../vasp.5.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -lmkl_lapack -Wl,--start-group /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel.a /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel_thread.a /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_core.a -Wl,--end-group -lguide -lpthread g77: fftmpi.o: No such file or directory g77: fftmpi_map.o: No such file or directory g77: ../vasp.4.lib/lapack_double.o: No such file or directory g77: /opt/intel/mkl/10.0.4.023/lib/em64t/libmkl_intel.a: No such file or directory mpif77: No such file or directory make: *** [vasp] Error 1 Makefile文件下面给出。麻烦大家帮我分析…… [ Last edited by 贺仪 on 2010-8-17 at 18:21 ] |
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在另外一台电脑上编译时，也是出现这样的错误 pif90 -O3 -c xml.f90 xml.f90:974.132: "," name=",1H",A,1H",">",A,""  ',ADVANCE="Yes" blank(1:inden),tag,str(1 Error: Syntax error in argument list at (1) xml.f90:974.132: "," name=",1H",A,1H",">",A,"" ',ADVANCE="Yes" blank(1:inden),tag,str(1 Warning: Line truncated at (1) xml.f90:1027.132: "," name=",1H",A,1H",">",A,"" ',ADVANCE="Yes" blank(1:inden),tag,str(1 Error: Syntax error in argument list at (1) xml.f90:1027.132: "," name=",1H",A,1H",">",A,"" ',ADVANCE="Yes" blank(1:inden),tag,str(1 Warning: Line truncated at (1) make: *** [xml.o] 错误 1 可能有一点是我改 FFLAGS = -FR -lowercase -assume byterecl 在FF间加了个C也就是改成这样了 FCFLAGS = -FR -lowercase -assume byterecl 因为网上有人说FCFLAGS是mpif90的，而FFLAGS是mpi77的， 如果不改会提示： mpif90 -FR -lowercase -assume byterecl -O3 -c base.f90 f95: byterecl: 没有那个文件或目录 f951: error: unrecognized command line option "-assume" make: *** [base.o] 错误 1 |
20楼2010-08-18 20:04:33
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串行的Makefile，只写了关键部分： FC=ifort # fortran linker FCL=$(FC) CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ -Dkind8 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGXhalf \ -DRPROMU_DGEMV -DRACCMU_DGEMV \ -DNOZTRMM FFLAGS = -FR -lowercase -assume byterecl BLAS=-L/opt/intel/mkl/10.0.4.023/lib/em64t -lmkl -lpthread LAPACK= ../vasp.5.lib/lapack_double.o LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(BLAS) FFT3D = fft3dfurth.o fft3dlib.o |
2楼2010-08-17 18:15:04
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并行部分： 前面的都注释了 FC=mpif77（服务器没有mpif90） FCL=$(FC) CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGZhalf \ -DMPI_BLOCK=8000 \ -DRPROMU_DGEMV -DRACCMU_DGEMV \ -DNOZTRMM -DSCALAPACK（这一段火来加的，加了没影响） LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o \ $(LAPACK) \ $(SCA) $(BLAS) FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o |
3楼2010-08-17 18:18:26
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