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【求助】安装VASP时遇到的问题
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各位虫友大家好，我在安装vasp时，遇见了下列问题，期望得到大家的指点。 一、 我首先安装了PGI，是15天的试用版的。 tar zxvf pgilinux86-64-625.tar.gz之后执行./install，顺利将PGI装好了，之后我修改了主目录下的.bashrc文件，键入了如下几行： export PGI=/opt/pgi export PATH=$PGI/linux86/6.2/bin:$PATH export MANPATH=$MANPATH:$PGI/linux86/man export LM_LICENSE_FILE=$PGI/license.dat 之后执行source ～/.bashrc使之生效。 二、 之后我安装了MPI tar zxvf mpich-1.2.7.tar.gz之后，我执行了./configure --prefix=/dawning/software/mpich-1.2.7-pgi64/ -cc=pgcc –fc=pgf77 –f90=pgf90 –c++=pgCC –cflags=”-fast” -fflags=”-fast” –f90flags=”-fast” 然后make，make install。 vi .bashrc修改如下： #export MPIDIR=/dawning/software/mpich-1.2.7-gcc/ export MPIDIR=/dawning/home/test/bin/ #export MPIDIR=/dawning/software/mpich-1.2.7-pgi64/ export PATH=$MPIDIR/bin:$PATH export MANPATH=$MPIDIR/man:$MANPATH export LD_LIBRARY_PATH=$MPIDIR/lib:$ LD_LIBRARY_PATH 再执行source ~/.bashrc 三、 安装vasp 1、 在vasp.4.lib下，cp makefile.linux_pgi_opt makefile，然后make。 2、在vasp.4.6下，cp makefile.linux_pgi_opt makefile，然后make，执行了一段时间后报错： PGF90-S-0017-Unable to open include file: fftw3.f (fftw3d.f90: 429) 0 inform, 0 warnings, 1 severes, 0 fatal for fftbas PGF90-S-0017-Unable to open include file: fftw3.f (fftw3d.f90: 458) 0 inform, 0 warnings, 1 severes, 0 fatal for fftmakeplan make: *** [fftw3d.o] Error 2 我修改了makefile,将FFT3D = fft3dfurth.o fft3dlib.o FFT3D = fftw3d.o fft3dlib.o ../fftw/lib/libfftw3.a这两行注销。将FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o取消注销，再执行make,报错： PGF90-S-0142-node_me is not a member of this RECORD (fftmpi_map.f90: 77) PGF90-S-0142-ionode is not a member of this RECORD (fftmpi_map.f90: 78) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 97) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 119) PGF90-S-0142-mpi_comm is not a member of this RECORD (fftmpi_map.f90: 142) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 229) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 245) 0 inform, 0 warnings, 7 severes, 0 fatal for mapset PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 327) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 335) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 339) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 344) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 352) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 356) 0 inform, 0 warnings, 6 severes, 0 fatal for map_forward PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 383) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 390) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 394) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 404) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 411) 0 inform, 0 warnings, 5 severes, 0 fatal for map_backward make: *** [fftmpi_map.o] Error 2 有人能告诉我是怎么回事吗？谢谢了！ |
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veryman
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2楼2009-06-25 10:06:16
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谢谢！ 我下载了fftw.3.0.1.tar.gz 解压后执行./configure --prefix=/dawning/software/fftw-3.2.1及make还有make install 然后我将include目录下的fftw3d.f文件拷入vasp.4.6目录下。 再执行make，报错：PGF90-S-0142-node_me is not a member of this RECORD (fftmpi_map.f90: 77) PGF90-S-0142-ionode is not a member of this RECORD (fftmpi_map.f90: 78) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 97) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 119) PGF90-S-0142-mpi_comm is not a member of this RECORD (fftmpi_map.f90: 142) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 229) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 245) 0 inform, 0 warnings, 7 severes, 0 fatal for mapset PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 327) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 335) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 339) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 344) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 352) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 356) 0 inform, 0 warnings, 6 severes, 0 fatal for map_forward PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 383) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 390) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 394) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 404) PGF90-S-0142-ncpu is not a member of this RECORD (fftmpi_map.f90: 411) 0 inform, 0 warnings, 5 severes, 0 fatal for map_backward make: *** [fftmpi_map.o] Error 2 |
3楼2009-06-25 11:53:38
veryman
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4楼2009-06-25 15:55:27
非常感谢！我这样做了，但是还是报同样的错 另外，我根据http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.2163上讲的方法做了相应修改，还是报一样的错。 我现在有些怀疑是PGI版本过旧的问题。我想从它的官方网站上下载最新版本的PGI，需要先注册，我注册时需要一个邮箱，我尝试了163的，hotmail的，以及YAHOO美国，都不行。请问楼主以前注册过吗？是什么问题呢？ |
5楼2009-06-25 16:12:58
6楼2009-06-25 16:28:20
wuli8
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benben123(金币+1,VIP+0):谢谢版主，我已经看过了。 6-25 17:02
benben123(金币+1,VIP+0):谢谢版主，我已经看过了。 6-25 17:02
7楼2009-06-25 16:30:39
8楼2009-06-25 17:01:26
veryman
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9楼2009-06-25 17:52:34
