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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 【求助】并行vasp出了问题（解决）
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gleerat

木虫 (正式写手)

[交流] 【求助】并行vasp出了问题（解决）已有2人参与

首先，vasp是集群上别人编译好的，但是现在不能用了。原来我一直用的是自己单机编译的串行vasp，前几天我第一次登录集群，试图用并行版的vasp，并未对设置进行改动却发现它出了问题。
改动之前的相关信息：
引用回帖:
[zhuqx_hp@node1 bin]$ ldd /home/bin/vasp.openmpi
        libmkl_lapack64.so => not found
        libsvml.so => not found
        libvml.so => not found
        libmkl_vml_def.so => not found
        libmkl.so => not found
        libguide.so => not found
        libmpi_f90.so.0 => not found
        libmpi_f77.so.0 => not found
        libmpi.so.0 => not found
        libopen-rte.so.0 => not found
        libopen-pal.so.0 => not found
        libdl.so.2 => /lib64/libdl.so.2 (0x000000353db00000)
        libnsl.so.1 => /lib64/libnsl.so.1 (0x0000003543800000)
        libutil.so.1 => /lib64/libutil.so.1 (0x0000003543200000)
        libimf.so => not found
        libm.so.6 => /lib64/tls/libm.so.6 (0x000000353e000000)
        libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003540400000)
        libpthread.so.0 => /lib64/tls/libpthread.so.0 (0x000000353e800000)
        libc.so.6 => /lib64/tls/libc.so.6 (0x000000353dd00000)
        /lib64/ld-linux-x86-64.so.2 (0x000000353d900000)

引用回帖:
zhuqx_hp@node1 vasp]$ /usr/bin/mpirun -np 4 /home/bin/vasp.openmpi >out
/home/bin/vasp.openmpi: error while loading shared libraries: libmkl_lapack64.so: cannot open shared object file: No such file or directory
/home/bin/vasp.openmpi: error while loading shared libraries: libmkl_lapack64.so: cannot open shared object file: No such file or directory
/home/bin/vasp.openmpi: error while loading shared libraries: libmkl_lapack64.so: cannot open shared object file: No such file or directory
/home/bin/vasp.openmpi: error while loading shared libraries: libmkl_lapack64.so: cannot open shared object file: No such file or directory

在群上，有人说是动态库链接坏了。我进行了改动（只对ld.so.conf进行了改动）：
将
CODE:
/usr/ofed/lib64

改为了
CODE:
/home/software/intel/mkl/8.0/lib/em64t

执行了ld.config之后又执行了
CODE:
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/software/intel/mkl/8.0/lib/em64t

修改后的相关信息：
引用回帖:
zhuqx_hp@node1 /]$ ldd /home/bin/vasp.openmpi
        libmkl_lapack64.so => /home/software/intel/mkl/8.0/lib/em64t/libmkl_lapack64.so (0x0000002a95586000)
        libsvml.so => not found
        libvml.so => /home/software/intel/mkl/8.0/lib/em64t/libvml.so (0x0000002a959c6000)
        libmkl_vml_def.so => /home/software/intel/mkl/8.0/lib/em64t/libmkl_vml_def.so (0x0000002a95b1d000)
        libmkl.so => /home/software/intel/mkl/8.0/lib/em64t/libmkl.so (0x0000002a95d37000)
        libguide.so => /home/software/intel/mkl/8.0/lib/em64t/libguide.so (0x0000002a95eb7000)
        libmpi_f90.so.0 => not found
        libmpi_f77.so.0 => not found
        libmpi.so.0 => not found
        libopen-rte.so.0 => not found
        libopen-pal.so.0 => not found
        libdl.so.2 => /lib64/libdl.so.2 (0x000000353db00000)
        libnsl.so.1 => /lib64/libnsl.so.1 (0x0000003543800000)
        libutil.so.1 => /lib64/libutil.so.1 (0x0000003543200000)
        libimf.so => not found
        libm.so.6 => /lib64/tls/libm.so.6 (0x000000353e000000)
        libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003540400000)
        libpthread.so.0 => /lib64/tls/libpthread.so.0 (0x000000353e800000)
        libc.so.6 => /lib64/tls/libc.so.6 (0x000000353dd00000)
        /lib64/ld-linux-x86-64.so.2 (0x000000353d900000)

[ Last edited by gleerat on 2010-5-24 at 22:57 ]
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明察、慎思、笃行
1楼2010-05-24 22:03:35
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锐利的碎片

木虫 (正式写手)

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小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+1):感谢交流 2010-05-24 23:17:36
把mkl里的mklvars.sh加到.bashrc里，好像是evironment文件夹
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2楼2010-05-24 22:11:52
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gleerat

木虫 (正式写手)
引用回帖:
Originally posted by 锐利的碎片 at 2010-05-24 22:11:52:
把mkl里的mklvars.sh加到.bashrc里，好像是evironment文件夹

evironment文件夹的位置在哪里？！我在MKL的安装目录下没有找到。谢谢
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明察、慎思、笃行
3楼2010-05-24 22:25:33
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gleerat

木虫 (正式写手)
好了，我搞定了。把ifc，mkl的路径全部写进/etc/ld.so.conf中就好了。
这是最终的结果：
引用回帖:
[zhuqx_hp@node1 lib]$ ldd /home/bin/vasp.openmpi
        libmkl_lapack64.so => /home/software/intel/mkl/8.0/lib/em64t/libmkl_lapack64.so (0x0000002a95587000)
        libsvml.so => /home/software/intel/fce/9.0/lib/libsvml.so (0x0000002a959c7000)
        libvml.so => /home/software/intel/mkl/8.0/lib/em64t/libvml.so (0x0000002a95b08000)
        libmkl_vml_def.so => /home/software/intel/mkl/8.0/lib/em64t/libmkl_vml_def.so (0x0000002a95c5f000)
        libmkl.so => /home/software/intel/mkl/8.0/lib/em64t/libmkl.so (0x0000002a95e79000)
        libguide.so => /home/software/intel/mkl/8.0/lib/em64t/libguide.so (0x0000002a95ff9000)
        libmpi_f90.so.0 => /home/software/openmpi-1.2.2-intel9/lib/libmpi_f90.so.0 (0x0000002a96136000)
        libmpi_f77.so.0 => /home/software/openmpi-1.2.2-intel9/lib/libmpi_f77.so.0 (0x0000002a96239000)
        libmpi.so.0 => /home/software/openmpi-1.2.2-intel9/lib/libmpi.so.0 (0x0000002a96372000)
        libopen-rte.so.0 => /home/software/openmpi-1.2.2-intel9/lib/libopen-rte.so.0 (0x0000002a96535000)
        libopen-pal.so.0 => /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0 (0x0000002a966b4000)
        libdl.so.2 => /lib64/libdl.so.2 (0x000000353db00000)
        libnsl.so.1 => /lib64/libnsl.so.1 (0x0000003543800000)
        libutil.so.1 => /lib64/libutil.so.1 (0x0000003543200000)
        libimf.so => /home/software/intel/fce/9.0/lib/libimf.so (0x0000002a96828000)
        libm.so.6 => /lib64/tls/libm.so.6 (0x000000353e000000)
        libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003540400000)
        libpthread.so.0 => /lib64/tls/libpthread.so.0 (0x000000353e800000)
        libc.so.6 => /lib64/tls/libc.so.6 (0x000000353dd00000)
        libirc.so => /home/software/intel/fce/9.0/lib/libirc.so (0x0000002a96aba000)
        libifport.so.5 => /home/software/intel/fce/9.0/lib/libifport.so.5 (0x0000002a96bf1000)
        libifcore.so.5 => /home/software/intel/fce/9.0/lib/libifcore.so.5 (0x0000002a96d27000)
        /lib64/ld-linux-x86-64.so.2 (0x000000353d900000)

[ Last edited by gleerat on 2010-5-24 at 22:59 ]
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