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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.

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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 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 ‘main’: jx.c:194:2: warning: ignoring return value of ‘scanf’, 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 ‘scanf’, declared with attribute warn_unused_result [-Wunused-result] scanf("%d %d",&atmij[1],&atmij[2]); ^ jx.c: In function ‘jx_cluster1’: jx.c:985:5: warning: ignoring return value of ‘scanf’, declared with attribute warn_unused_result [-Wunused-result] scanf("%i",&optEV); ^ jx.c:1020:5: warning: ignoring return value of ‘scanf’, declared with attribute warn_unused_result [-Wunused-result] scanf("%d %d",&First_Atom,&Second_Atom); ^ read_scfout.c: In function ‘Input’: read_scfout.c:63:3: warning: ignoring return value of ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘fread’, 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 ‘Spherical_Bessel’ 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 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 ‘fread’, declared with attribute warn_unused_result [-Wunused-result] warning: inline function ‘Spherical_Bessel’ 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 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

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