Re: [Wien] Tmaker: command not found
In the Wien root directory, there shall be a command called cif2struct. Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email: jxzhu.at.lanl.gov URL: http://cint.lanl.gov ## From: Wien on behalf of Peipei Hao Reply-To: A Mailing list for WIEN2k users Date: Tuesday, February 19, 2019 at 5:22 PM To: "wien@zeus.theochem.tuwien.ac.at" Subject: [Wien] Tmaker: command not found Hi, -I was running WIEN2k_18.2 in a logging in node of school cluster, with the ifort compiler offered under the intel MPI frame. -I was trying to construct my master input file: case.struct with cif2struct/makestruct and to initialize a SCF calculation -I could only find a file named "SRC_cif2struct" and so I ran "$WIENROOT/x $WIENROOT/SRC_cif2struct " under the sub-directory where my cif file lies, but only got an empty file named: case.struct; -Then I tried to construct the struct file with "makestruct" by running "$WIENROOT/makestruct" under the sub-directory, and typing all the structure info required, then if said "Tmaker: command not found" following "Now, 'datastruct' file is ready. We Run 'Tmaker' for making WIEN2k struct file." After that, again I got an empty file named: init.struct. -I was doubting whether this problem was caused by an inconsistency between the naming of the related programs under the dir:$WIENROOT and the codes in those executable files, since there is only a directory called "SRC_Tmaker" rather than "Tmaker", which is similar to the case of the "SRC_cif2struct" files. Or is that possibly caused by some error I made in the original configuration? -Also, when I tried to run "init_lapw" with one of those example files, similar errors happend with the notification: "$WIENROOT/nn: Command not found." Thanks, Peipei ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Tmaker: command not found
You should not run: $WIENROOT/x $WIENROOT/SRC_cif2struct but simply:x cif2struct or:makestruct If this does not work, ost likely, $WIENROOT is not in your path. what do you get with: which x ??? Probably you have to run $WIENROOT/userconfig_lapw and then logout/login again. If you do have $WIENROOT in your path, then probably WIEN2k was not properly installed (compiled) and all the Fortran executables are missing. ls -als $WIENROOT/nn On 2/20/19 1:21 AM, Peipei Hao wrote: Hi, -I was running WIEN2k_18.2 in a logging in node of school cluster, with the ifort compiler offered under the intel MPI frame. -I was trying to construct my master input file: case.struct with cif2struct/makestruct and to initialize a SCF calculation -I could only find a file named "SRC_cif2struct" and so I ran "$WIENROOT/x $WIENROOT/SRC_cif2struct " under the sub-directory where my cif file lies, but only got an empty file named: case.struct; -Then I tried to construct the struct file with "makestruct" by running "$WIENROOT/makestruct" under the sub-directory, and typing all the structure info required, then if said "Tmaker: command not found" following "Now, 'datastruct' file is ready. We Run 'Tmaker' for making WIEN2k struct file." After that, again I got an empty file named: init.struct. -I was doubting whether this problem was caused by an inconsistency between the naming of the related programs under the dir:$WIENROOT and the codes in those executable files, since there is only a directory called "SRC_Tmaker" rather than "Tmaker", which is similar to the case of the "SRC_cif2struct" files. Or is that possibly caused by some error I made in the original configuration? -Also, when I tried to run "init_lapw" with one of those example files, similar errors happend with the notification: "$WIENROOT/nn: Command not found." Thanks, Peipei ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Tmaker: command not found
20.02.2019 4:21, Peipei Hao wrote: -Also, when I tried to run "init_lapw" with one of those example files, similar errors happend with the notification: "$WIENROOT/nn: Command not found." I think you did not make correctly the compilation -I was trying to construct my master input file: case.struct with cif2struct/makestruct and to initialize a SCF calculation -I could only find a file named "SRC_cif2struct" There should be exe file cif2struct in the directory $WIENROOT (and nn, lapw0, lapw1 and many other). If there is not, go to $WIENROOT/SRC_cif2struct and look at file compile.msg. If it does not exist - Did you make the compilation? If it exists it should contain something like ** rm -f module.o clean ifort -c -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt /intel15/composer_xe_2015.1.133/mkl/include module.f ... ifort -o ./cif2struct -O1 ... -pthread module.o spacegroup.o getlattype.o getsgnum.o getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o scan_in.o ** and there should be cif2struct file in the directory, copy it to $WIENROOT. If something wrong was in compilation you should see this in the compile.msg. "$WIENROOT/x $WIENROOT/SRC_cif2struct " under the sub-directory where my cif file lies If you correctly adjust your shell (.bashrc file) you need not write $WIENROOT always, the path should be in the shell. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
