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Compiling Jx executable in ubuntu
Date: 2019/09/08 05:51
Name: Altan

Hello,

I am trying to calculate the coupling exchange parameter. It requires jx to be compiled. However, when I used the following command in Ubuntu, I could not figure out where to get jx file.
sudo apt-get install openmx

On the other hand, I don't know how to use make command in the local ubuntu installation. All examples are written for complex systems. Is it possible to provide a list of commands to coy-paste?

Many thanks in advance.

e
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Re: Compiling Jx executable in ubuntu ( No.1 )
Date: 2019/09/08 16:01
Name: Naoya Yamaguchi

Hi,

I leave commands to install OpenMX. Please prepare libraries and compilers by apt in advance.

1. $ wget http://www.openmx-square.org/openmx3.8.tar.gz
2. $ tar xzvf openmx3.8.tar.gz
3. $ cd openmx3.8/source
4. $ wget http://www.openmx-square.org/bugfixed/18June12/patch3.8.5.tar.gz
5. $ tar xzvf patch3.8.5.tar.gz
6. $ sed -i '139,141d;142iCC = mpicc -fopenmp -O3\nFC = mpicc -fopenmp -O3\nLIB = -lfftw3 -llapack -lblas -lmpi -lmpi_mpifh -lgfortran' makefile
7. $ make jx

After that, you may find jx in a directory of openmx3.8/work.

Regards,
Naoya Yamaguchi
e
Re: Compiling Jx executable in ubuntu ( No.2 )
Date: 2019/09/08 17:29
Name: Altan

Dear Yamaguchi,
Thank you for your reply. It seems there are more problems. Output is down below. Further help is appreciated.

============================Output message

altan@altan-VirtualBox:~/Documents/openmx/openmx3.8/source$ make jx
jx.c: In function emainf:
jx.c:194:2: warning: ignoring return value of escanff, declared with attribute warn_unused_result [-Wunused-result]
scanf("%d %d %d",&Nk[1],&Nk[2],&Nk[3]);
^
jx.c:415:2: warning: ignoring return value of escanff, declared with attribute warn_unused_result [-Wunused-result]
scanf("%d %d",&atmij[1],&atmij[2]);
^
jx.c: In function ejx_cluster1f:
jx.c:985:5: warning: ignoring return value of escanff, declared with attribute warn_unused_result [-Wunused-result]
scanf("%i",&optEV);
^
jx.c:1020:5: warning: ignoring return value of escanff, declared with attribute warn_unused_result [-Wunused-result]
scanf("%d %d",&First_Atom,&Second_Atom);
^
read_scfout.c: In function eInputf:
read_scfout.c:63:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(i_vec,sizeof(int),6,fp);
^
read_scfout.c:87:5: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(atv[Rn],sizeof(double),4,fp);
^
read_scfout.c:106:5: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(atv_ijk[Rn],sizeof(int),4,fp);
^
read_scfout.c:124:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(p_vec,sizeof(int),atomnum,fp);
^
read_scfout.c:137:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(p_vec,sizeof(int),atomnum,fp);
^
read_scfout.c:167:5: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(natn[ct_AN],sizeof(int),FNAN[ct_AN]+1,fp);
^
read_scfout.c:177:5: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(ncn[ct_AN],sizeof(int),FNAN[ct_AN]+1,fp);
^
read_scfout.c:185:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(tv[1],sizeof(double),4,fp);
^
read_scfout.c:186:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(tv[2],sizeof(double),4,fp);
^
read_scfout.c:187:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(tv[3],sizeof(double),4,fp);
^
read_scfout.c:194:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(rtv[1],sizeof(double),4,fp);
^
read_scfout.c:195:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(rtv[2],sizeof(double),4,fp);
^
read_scfout.c:196:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(rtv[3],sizeof(double),4,fp);
^
read_scfout.c:209:5: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(Gxyz[ct_AN],sizeof(double),4,fp);
^
read_scfout.c:412:11: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(Hks[spin][ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:434:6: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(iHks[spin][ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:451:9: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(OLP[ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:466:9: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(OLPpox[ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:481:9: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(OLPpoy[ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:496:9: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(OLPpoz[ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:512:11: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(DM[spin][ct_AN][h_AN][i],sizeof(double),TNO2,fp);
^
read_scfout.c:522:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(i_vec,sizeof(int),1,fp);
^
read_scfout.c:530:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(d_vec,sizeof(double),10,fp);
^
read_scfout.c:546:3: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(i_vec, sizeof(int), 1, fp);
^
read_scfout.c:558:7: warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
fread(strg, sizeof(char), MAX_LINE_SIZE, fp);
^
In file included from Eigen_lapack.c:17:0:
openmx_common.h:3161:13: warning: inline function eSpherical_Besself declared but never defined
inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb );
^
/usr/bin/ld: cannot find -llapack
/usr/bin/ld: cannot find -lblas
collect2: error: ld returned 1 exit status
make: *** [jx] Error 1
e
Re: Compiling Jx executable in ubuntu ( No.3 )
Date: 2019/09/08 18:25
Name: Naoya Yamaguchi

Dear Altan,

You can ignore the following errors:
warning: ignoring return value of efreadf, declared with attribute warn_unused_result [-Wunused-result]
warning: inline function eSpherical_Besself declared but never defined
But, you should solve the followings:
/usr/bin/ld: cannot find -llapack
/usr/bin/ld: cannot find -lblas
You need to prepare libraries before installation, for example as follows:
$ sudo apt install liblapack-dev libblas-dev

Regards,
Naoya Yamaguchi
e
Re: Compiling Jx executable in ubuntu ( No.4 )
Date: 2019/09/09 17:17
Name: Altan

Dear Yamaguchi,
It is working now. Thank you for your kind help.
Best Regards,
Altan
e

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