应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

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）
41/1返回列表
查看: 1365  |  回复: 3
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

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 ]
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
明察、慎思、笃行
1楼 2010-05-24 22:03:35
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

锐利的碎片

木虫 (正式写手)

star watcher
★ ★
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
赞一下(2人) 回复此楼
2楼2010-05-24 22:11:52
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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
赞一下 回复此楼
明察、慎思、笃行
3楼2010-05-24 22:25:33
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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 ]
赞一下 回复此楼
明察、慎思、笃行
4楼2010-05-24 22:56:35
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 gleerat 的主题更新
41/1返回列表
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 304求调剂 +8 小熊joy 2026-03-14 8/400 2026-03-17 17:29 by ruiyingmiao
[考研] 本人考085602 化学工程 专硕 +16 不知道叫什么！ 2026-03-15 18/900 2026-03-17 17:05 by ruiyingmiao
[考研] 277调剂 +4 自由煎饼果子 2026-03-16 5/250 2026-03-17 16:53 by Delta2012
[考研] 302求调剂 +4 小贾同学123 2026-03-15 8/400 2026-03-17 10:33 by 小贾同学123
[考研] 278求调剂 +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[考研] 药学383 求调剂 +3 药学chy 2026-03-15 4/200 2026-03-16 20:51 by 元子^0^
[考研] 环境工程调剂 +6 大可digkids 2026-03-16 6/300 2026-03-16 17:16 by barlinike
[考研] 304求调剂 +4 ahbd 2026-03-14 4/200 2026-03-16 16:48 by 我的船我的海
[考研] 0703一志愿211 285分求调剂 +5 ly3471z 2026-03-13 5/250 2026-03-16 16:16 by 哦哦123
[考研] 070303 总分349求调剂 +3 LJY9966 2026-03-15 5/250 2026-03-16 14:24 by xwxstudy
[基金申请] NSFC申报书里申请人简历中代表性论著还需要在申报书最后的附件里面再上传一遍吗 20+5 NSFC2026我来了 2026-03-10 14/700 2026-03-15 23:53 by 不负韶华的虎
[考研] 22408总分284求调剂 +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[考研] 复试调剂 +4 z1z2z3879 2026-03-14 5/250 2026-03-14 16:30 by JourneyLucky
[考研] 0703化学一志愿211 总分320求调剂 +5 玛卡巴卡啊哈 2026-03-11 5/250 2026-03-13 21:40 by JourneyLucky
[考研] 工科，求调剂 +3 我887 2026-03-11 3/150 2026-03-13 21:39 by JourneyLucky
[考研] 材料与化工085600调剂求老师收留 +9 jiaanl 2026-03-11 9/450 2026-03-13 20:22 by JourneyLucky
[考研] 307求调剂 +5 超级伊昂大王 2026-03-12 5/250 2026-03-13 15:56 by 棒棒球手
[考研] 290求调剂 +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[考博] 26读博 +4 Rui135246 2026-03-12 10/500 2026-03-13 07:15 by gaobiao
[考研] 333求调剂 +3 152697 2026-03-12 4/200 2026-03-13 07:08 by Iveryant
信息提示
关闭
请填处理意见
关闭