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ifgovh金蟲 (小有名氣)
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[求助]
vasp運行報錯 已有3人參與
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各位大俠 我安裝各種教程裝了VASP，把四個輸入文件放在一個文件夾內(nèi)，再把vasp復(fù)制到這個文件夾中。 執(zhí)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 總是出現(xiàn)這個報錯，不知道到底什么原因？ |
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shuyuan8239
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2樓2014-09-25 08:45:48
ifgovh
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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 實際我只是想測試一下我的vasp是不是真正編譯成功可用了 用了一個很簡單的Si |
3樓2014-09-25 12:02:21
4樓2014-09-25 12:23:53
5樓2014-09-25 12:27:05
ifgovh
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輸入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) 這樣算正常嗎？ |
6樓2014-09-25 18:38:39
ifgovh
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輔助到bin中 [wangch@fat01 vasp.5.2]$ sudo cp vasp /bin 再輸入which vasp提示 [wangch@fat01 vasp.5.2]$ sudo cp vasp /bin 然后我又運行了一次提示這個 [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樓2014-09-25 18:42:51
ifgovh
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之后我按照提示輸入mpd & 再運行 [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 說缺少這個庫文件 非常納悶 當(dāng)時編譯通過還能找不到這個庫文件嗎？ |
8樓2014-09-25 18:49:19
ifgovh
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9樓2014-09-26 11:32:32
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10樓2014-09-28 22:31:25
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