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[求助]
vasp运行报错 已有3人参与
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各位大侠 我安装各种教程装了VASP，把四个输入文件放在一个文件夹内，再把vasp复制到这个文件夹中。 执行如下： [wangch@fat01 vasp.5.2]$ mpirun -np 16 vasp problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory problem with execution of vasp on fat01: [Errno 2] No such file or directory 总是出现这个报错，不知道到底什么原因？ |
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shuyuan8239
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2楼2014-09-25 08:45:48
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incar system= Clean relaxation calculation #Startparameter for this run ISTART=0 ICHARG=2 ISPIN=2 PREC=Medium ENCUT= 450 GGA= PE ALGO=FAST #Electronic relaxation NELM=400; NELMIN=10; NELMDL=8 WEIMIN=0 LREAL=AUTO EDIFF=0.1E-3 ISMEAR=0; SIGMA=0.02 LMAXMIX=4 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 #Ionic relaxation EDIFFG=-0.02 NSW=500 IBRION=2 ISIF=3 ISYM=0 POTIM=0.3 #Write flag LWAVE=.F. LCHARG=.F. kpoint con0.0 0 Gamma point shift 4 4 4 0 0 0 poscar Si 1.0 5.4306998253 0.0000000000 0.0000000000 0.0000000000 5.4306998253 0.0000000000 0.0000000000 0.0000000000 5.4306998253 Si 8 Cartesian 0.000000000 0.000000000 0.000000000 0.000000000 2.715349913 2.715349913 2.715349913 2.715349913 0.000000000 2.715349913 0.000000000 2.715349913 4.073024869 1.357674956 4.073024869 1.357674956 1.357674956 1.357674956 1.357674956 4.073024869 4.073024869 4.073024869 4.073024869 1.357674956 实际我只是想测试一下我的vasp是不是真正编译成功可用了 用了一个很简单的Si |
3楼2014-09-25 12:02:21
4楼2014-09-25 12:23:53
5楼2014-09-25 12:27:05
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输入which vasp [wangch@fat01 vasp.5.2]$ which vasp /usr/bin/which: no vasp in (/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64:/usr/local/maui/bin:/usr/lib64/qt-3.3/bin:/usr/kerberos/sbin:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/opt/bin:/opt/intel/composer_xe_2011_sp1.10.319/mpirt/bin/intel64:/home/wangch/bin) 这样算正常吗？ |
6楼2014-09-25 18:38:39
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辅助到bin中 [wangch@fat01 vasp.5.2]$ sudo cp vasp /bin 再输入which vasp提示 [wangch@fat01 vasp.5.2]$ sudo cp vasp /bin 然后我又运行了一次提示这个 [wangch@fat01 vasp.5.2]$ cd /data/wangch/test/ [wangch@fat01 test]$ mpirun -np 16 vasp mpiexec_fat01: cannot connect to local mpd (/tmp/mpd2.console_wangch); possible causes: 1. no mpd is running on this host 2. an mpd is running but was started without a "console" (-n option) In case 1, you can start an mpd on this host with: mpd & and you will be able to run jobs just on this host. For more details on starting mpds on a set of hosts, see the MPICH2 Installation Guide. [wangch@fat01 test]$ |
7楼2014-09-25 18:42:51
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之后我按照提示输入mpd & 再运行 [wangch@fat01 test]$ mpd & [1] 175272 [wangch@fat01 test]$ mpirun -np 16 vasp vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory vasp: error while loading shared libraries: libmpi_f90.so.0: cannot open shared object file: No such file or directory 说缺少这个库文件 非常纳闷 当时编译通过还能找不到这个库文件吗？ |
8楼2014-09-25 18:49:19
9楼2014-09-26 11:32:32
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10楼2014-09-28 22:31:25
