VASP5.4.4 编译总结

huiji2003

mizuchi 发表于 2017-7-31 18:26
I don't trust in Intel Compilers, so here is a way to obtain VASP 5.4.4 binaries via gcc-fortran, op ...

10楼高手，我也用了你的环境，只不系统是centos7,openmpi 1.10.7 gcc 4.8 (也试过7.1.0) intel xe 2015. 用了你的makefile.include.编译成功，但运行时，只能单核算，多核并行时出错。能给提示一下是什么问题吗？
openmpi 运行它自已的examples是没问题的。

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  #0  0x7FA809CD1467
#1  0x7FA809CD1AAE
#2  0x7FA80859C24F
#3  0x7FA7EB4AF6EA
0x7FDEC60B6467
#1  0x7FDEC60B6AAE
#2  0x7FDEC498124F
#3  0x7FDEA78D66EA
--------------------------------------------------------------------------
mpirun noticed that process rank 4 with PID 43407 on node localhost exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

legendyao

huiji2003 发表于 2017-9-8 08:22
10楼高手，我也用了你的环境，只不系统是centos7,openmpi 1.10.7 gcc 4.8 (也试过7.1.0) intel xe 2015.  ...

环境里添加 ulimit -s unlimited 试试

mizuchi

huiji2003 发表于 2017-9-8 08:22
10楼高手，我也用了你的环境，只不系统是centos7,openmpi 1.10.7 gcc 4.8 (也试过7.1.0) intel xe 2015.  ...

Well, could you post the output of ldd vasp_gpu (or vasp_std)? It looks like a linker error.

And if you'd like me to understand properly, use English because Google Translate is still far from perfect :)

amani73986

没有百度网盘的密码啊..

五十八

amani73986 发表于 2018-3-27 11:15
没有百度网盘的密码啊..

那个黑块 选中就知道了

Ado

学习了！

shellrazer

请教楼主parser是什么？
我用intel compiler 2015，openmpi 2.1.3， cuda 8.0，fftw 3.3.7，vasp 5.4.1，可以正常编译vasp-std，附件为makefile.include，但是在编译vasp-gpu时出现如下错误：请教楼主是否有解决的建议。多谢！

ld: CUDA/lib/libCudaUtils_x86_64.a(fock.cu.o): undefined reference to symbol '_ZTVN10__cxxabiv117__class_type_infoE@@CXXABI_1.3'
//usr/lib/x86_64-linux-gnu/libstdc++.so.6: error adding symbols: DSO missing from command line
makefile:145: recipe for target 'vasp' failed
make[2]: *** [vasp] Error 1
make[2]: Leaving directory '/usr/vasp/vasp.5.4.1/build/gpu'
cp: cannot stat 'vasp': No such file or directory
makefile:142: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/usr/vasp/vasp.5.4.1/build/gpu'
makefile:10: recipe for target 'gpu' failed
make: *** [gpu] Error 2
root@nie:/usr/vasp/vasp.5.4.1#

shellrazer

mizuchi 发表于 2017-9-8 14:24
Well, could you post the output of ldd vasp_gpu (or vasp_std)? It looks like a linker error.

An ...

what's parser lib in your makefile.include?
how do you solve the conflict between cuda 8.0 and high version of gcc?
I use your makefile.include to compile vasp-gpu, but give me error I can't fix. Please help... find details above.

五十八

shellrazer 发表于 2018-5-25 09:21
请教楼主parser是什么？
我用intel compiler 2015，openmpi 2.1.3， cuda 8.0，fftw 3.3.7，vasp 5.4.1， ...

您好 我看您把icc 的-static-libstdc++去掉了
此外parser是指src中的parser文件夹下的文件们
-L 或者-l 表达连接 您可以试一下icc -help link 看一下

mizuchi

shellrazer 发表于 2018-5-25 09:25
what's parser lib in your makefile.include?
how do you solve the conflict between cuda 8.0 and hi ...

The error can be fixed easily: just comment out the LLIBS variable to add -lstdc++ to linker flags.

nk9999

huiji2003 发表于 2017-9-8 08:22
10楼高手，我也用了你的环境，只不系统是centos7,openmpi 1.10.7 gcc 4.8 (也试过7.1.0) intel xe 2015.  ...

你可以考虑试一下OFLAG里面，把O2改成O1看看。

fengliu

感谢分享！

NEFU

请问楼主GPU版的vasp5.4.4是否能成功添加编译vtst，我试了一下报错如下：

abin

NEFU 发表于 2018-8-18 13:29
请问楼主GPU版的vasp5.4.4是否能成功添加编译vtst，我试了一下报错如下：

我试了 没有问题。

CentOS intel2015 vasp544

abin

Warm_Cloud 发表于 2017-8-6 21:20
可以挑战一下在ubuntu下编译

http://cms.mpi.univie.ac.at/wiki ... nstallation_of_VASP
仔细读一下， 然后再加上google 就搞定了。