Tinker程序编译

alystone · 发表于 Post on 2015-10-29 15:52:45

Tinker程序：请问在linux下使用tinker/source/下的编译这些*.f的代码的时候，怎么编译为*.x文件，因为我要用后缀为.x的文件。
在手册理查过但是没有这样的过程。
请用过的哪位仁兄告知一下，感激。

ZiyuSong · 发表于 Post on 2024-4-9 05:08:00

你好，我在 ‘./compile. Make’这一步时遇到了如下error:echarge.f:20.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
echarge1.f:21.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
echarge3.f:21.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
empole.f:21.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
empole1.f:21.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
empole3.f:21.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
epolar.f:68.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
epolar3.f:71.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
induce.f:145.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
initprm.f:26.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
mdinit.f:25.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory
prmkey.f:26.9:

   use extfld
      1
Fatal Error: Can't open module file 'extfld.mod' for reading at (1): No such file or directory

看起来是编译echarge.f时出现了问题？还望解答，多谢老师

sobereva · 发表于 Post on 2020-7-5 01:58:48

630093422 发表于 2020-7-4 10:25
老师，您好！我后面在linux系统下操作了下，但在构建FFTW的时候，configure 出现问题了，说是“configure ...

我平时自己不用tinker，上次编译也是很久很久以前了，你的情况不好说。把icc换成gcc试试吧

630093422 · 发表于 Post on 2020-7-4 10:25:48

sobereva 发表于 2020-6-23 12:52
我没试过
windows下编译比较麻烦，我建议别折腾这个，直接用虚拟机跑linux版就完了

老师，您好！我后面在linux系统下操作了下，但在构建FFTW的时候，configure 出现问题了，说是“configure: error:sizeof(fftw_r2r_kind) test failed.” 我在终端输入的命令如下：
wang@wang-virtual-machine:~/tinker/fftw$ export CC=icc
wang@wang-virtual-machine:~/tinker/fftw$ export F77=ifort
wang@wang-virtual-machine:~/tinker/fftw$ ./configure --prefix=/wang/tinker/fftw --enable-threads \--enable-openmp
config.log在附加文件上面。想请教下老师，我应该怎么解决。感谢老师！

630093422 · 发表于 Post on 2020-6-23 15:09:38

sobereva 发表于 2020-6-23 12:52
我没试过
windows下编译比较麻烦，我建议别折腾这个，直接用虚拟机跑linux版就完了

好的，谢谢老师！

sobereva · 发表于 Post on 2020-6-23 12:52:42

630093422 发表于 2020-6-22 20:58
老师，您好！我想请教您一下，我用的是window下，visual studio + Intel visual Fortran 的编译器，我改 ...

我没试过
windows下编译比较麻烦，我建议别折腾这个，直接用虚拟机跑linux版就完了

630093422 · 发表于 Post on 2020-6-22 20:58:12

sobereva 发表于 2015-10-29 19:09
这是我用的编译过程

条件：RHEL6 U1 64bit，root，ifort+icc 12.1.0

老师，您好！我想请教您一下，我用的是window下，visual studio + Intel visual Fortran 的编译器，我改了tinker自带的源代码，想生成一个新的可执行性程序，我应该如何实现呢？谢谢老师！

jackie · 发表于 Post on 2018-8-20 15:45:34

tinker程序如果想要实现优化和动力学的并行计算，其命令是什么

sobereva · 发表于 Post on 2018-7-16 10:30:03

jackie 发表于 2018-7-15 16:03
sob老师，请问这种编译方法，编译出来的是并行执行程序文件吗

是

jackie · 发表于 Post on 2018-7-15 16:03:07

sobereva 发表于 2015-10-29 19:09
这是我用的编译过程

条件：RHEL6 U1 64bit，root，ifort+icc 12.1.0

sob老师，请问这种编译方法，编译出来的是并行执行程序文件吗

alystone · 发表于 Post on 2015-10-31 19:58:17

sobereva 发表于 2015-10-30 11:19
编译fftw时./configure后面加上--enable-openmp就会编译出你现在缺的那个.a

谢谢sob老师完美解决了我的问题

sobereva · 发表于 Post on 2015-10-30 11:19:27

编译fftw时./configure后面加上--enable-openmp就会编译出你现在缺的那个.a

alystone · 发表于 Post on 2015-10-30 10:51:04

sobereva 发表于 2015-10-29 19:09
这是我用的编译过程

条件：RHEL6 U1 64bit，root，ifort+icc 12.1.0

非常感谢sob老师的回答。我也是这样做的，但是用这种方法完美解决的Tinker7.1的安装，但是我需要用的版本是Tinker6.2。在编译的时候发生了如下错误，不知道sob老师能不能帮我解决一下。非常感谢老师。
[liuzy@cac0 source]$ ./compile.make
testgrad.f(125): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
60    format (/,' Enter a Numerical Stepsize [',d7.1,
-------------------------------------------------------^
testhess.f(132): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
80    format (/,' Enter a Numerical Stepsize [',d7.1,
-------------------------------------------------------^
testrot.f(66): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
20 format (/,' Enter Numerical Derivative Stepsize [',d7.1,
-------------------------------------------------------------^
[liuzy@cac0 source]$ ./library.make
[liuzy@cac0 source]$ ./link.make
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'alchemy.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'analyze.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'anneal.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'archive.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'bar.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'correlate.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'crystal.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'diffuse.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'distgeom.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'document.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'dynamic.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'gda.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'intedit.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'intxyz.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'minimize.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'minirot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'minrigid.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'molxyz.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'monte.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'newton.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'newtrot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'nucleic.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'optimize.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'optirot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'optrigid.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'path.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'pdbxyz.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'polarize.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'poledit.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'potential.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'prmedit.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'protein.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'pss.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'pssrigid.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'pssrot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'radial.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'saddle.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'scan.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'sniffer.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'spacefill.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'spectrum.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'superpose.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'sybylxyz.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'testgrad.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'testhess.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'testpair.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'testpol.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'testrot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'timer.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'timerot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'torsfit.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'valence.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'vibbig.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'vibrate.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'vibrot.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'xtalfit.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'xtalmin.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'xyzedit.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'xyzint.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'xyzpdb.x': No such file
ifort: error #10236: File not found:  'libfftw3_omp.a'
strip: 'xyzsybyl.x': No such file

sobereva · 发表于 Post on 2015-10-29 19:09:30

这是我用的编译过程

条件：RHEL6 U1 64bit，root，ifort+icc 12.1.0

先编译fftw。下载fftw3.3.4，解压，然后执行
./configure --prefix=/sob/fftw334 --enable-threads FC=ifort CC=icc
make -j
make install

解压tinker，把tinker/linux/intel下的compile.make、library.make、link.make拷到tinker/source下面，然后把/sob/fftw334下的libfftw3.a、libfftw3_threads.a也拷到此目录。然后进入此目录，执行
./compile.make （耗时约5min）
./library.make
./link.make

sobereva · 发表于 Post on 2015-10-29 18:19:15

在手册里搜Building your Own Executables就能找到编译方法
tinker/linux目录下有Linux下适用于不同编译器的make文件。

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