[DFTB-Plus-User] “dftb+: command not found”
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Wed Aug 4 10:57:05 CEST 2010
Hello Guo,
The file should be in
~/dftb/dftb+_1.1_src/prg_dftb/_obj_x86_64-linux-ifort/dftb+
If it is not, can you type
cd ~/dftb/dftb+_1.1_src/prg_dftb
make
find . -name dftb+
and report what happens?
If you want to put dftb+ in your path, many people have a
~/bin/
directory in their path, and you could copy the dftb+ file to
that directory. Alternatively, depending on your shell
(type "printenv | grep SHELL" to check what this is currently) you can
set your path to include this directory
(see for example http://www.linuxheadquarters.com/howto/basic/path.shtml ).
Regards
Ben
Donghui Guo wrote:
> Dear Ma and all other DFTB+ users,
>
> Thank you for your kind reply.
> First, I entered "dftb" and pressed "TAB" twice but nothing happened.
> Here is the files in /dftb+1.1_src/prg_dftb/ directory:
>
> guo at ubuntu:~/dftb/dftb+_1.1_src/prg_dftb$ ll
> total 356
> drwx------ 3 guo guo 4096 2010-08-02 18:01 ./
> drwx------ 17 guo guo 4096 2010-07-29 11:34 ../
> -rw------- 1 guo guo 93212 2010-07-20 19:37 dftb+.F90
> -rw------- 1 guo guo 25001 2010-07-20 19:37 eigenvects.F90
> -rw------- 1 guo guo 3519 2010-07-20 19:37 energies.F90
> -rw------- 1 guo guo 3941 2010-07-20 19:37 GNUmakefile
> -rw------- 1 guo guo 55702 2010-07-20 19:37 initprogram.F90
> -rw------- 1 guo guo 11071 2010-07-20 19:37 inputdata_.F90
> -rw------- 1 guo guo 9586 2010-07-20 19:37 mainio.F90
> -rw------- 1 guo guo 5939 2010-07-20 19:37 Makefile.dep
> drwxr-xr-x 3 guo guo 20480 2010-07-29 11:50 _obj_x86_64-linux-ifort/
> -rw------- 1 guo guo 6363 2010-07-20 19:37 oldcompat.F90
> -rw------- 1 guo guo 98306 2010-07-20 19:37 parser.F90
> -rw------- 1 guo guo 3399 2010-07-20 19:37 potentials.F90
>
> Is it means that the program is not compiled correctly? Why can I run
> "make test"?
>
> Second, how can I make the directory which contains the executable file
> dftb+ in my PATH?
>
> Thank you!
>
> regards,
> Guo
>
> Do you make sure that the directory which contains the executable file
> dftb+ is in your PATH? As a simple test, you can just enter "dftb" then
> press "TAB" twice to see whether the command "dftb+" appears.
>
> On Tue, Aug 3, 2010 at 7:09 PM, ming ma <morning22704 at gmail.com
> <mailto:morning22704 at gmail.com>> wrote:
>
> Hi Donghui,
>
> Do you make sure that the directory which contains the executable
> file dftb+ is in your PATH? As a simple test, you can just enter
> "dftb" then press "TAB" twice to see whether the command "dftb+"
> appears.
>
> Regards
>
> Ming Ma
>
> 2010/8/3 <dftb-plus-user-request at dftb-plus.info
> <mailto:dftb-plus-user-request at dftb-plus.info>>
>
> Send DFTB-Plus-User mailing list submissions to
> dftb-plus-user at dftb-plus.info
> <mailto:dftb-plus-user at dftb-plus.info>
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> or, via email, send a message with subject or body 'help' to
> dftb-plus-user-request at dftb-plus.info
> <mailto:dftb-plus-user-request at dftb-plus.info>
>
> You can reach the person managing the list at
> dftb-plus-user-owner at dftb-plus.info
> <mailto:dftb-plus-user-owner at dftb-plus.info>
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of DFTB-Plus-User digest..."
>
>
> Today's Topics:
>
> 1. Ask for detail process on "DFTB+ first_calc" (Donghui Guo)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 3 Aug 2010 15:15:20 +0900
> From: Donghui Guo <donghuig at gmail.com <mailto:donghuig at gmail.com>>
> Subject: [DFTB-Plus-User] Ask for detail process on "DFTB+
> first_calc"
> To: dftb-plus-user at dftb-plus.info
> <mailto:dftb-plus-user at dftb-plus.info>
> Message-ID:
>
> <AANLkTinwGsXZf3MWfmxpEWTJi2HP0WJbkhF13uOAv-=O at mail.gmail.com
> <mailto:O at mail.gmail.com>>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear DFTB+ users,
>
> I am totally new on this code and I have some fundamental
> problems need your
> help.
>
> First, I compiled the program on Ubuntu 10.04 with ifort and it
> looks fine.
> I ran "make test" followed "DFTB compiling" and every case is
> matched.
> Then I tried to do first calculation by following "DFTB+
> first_calc".
>
> Second, I made a file by vim named dftb_in.hsd and copy the
> lines in part 1,
> from "Geomitry = GenFormat{" to "ParserVsersion = 3 }" into this
> file. The
> file is located at "/home/user/dftb/cases/g" and the program is
> located at
> "/home/user/dftb/dftb+_1.1_src/prg_dftb".
>
> Then, I met problem with 2nd part of manual "Running DFTB+". I
> don't clearly
> know the meaning of following:
> you should make sure that all the other needed files
> (Slater-Koster files,
> targets of eventual file inclusions in the HSD input) are at the
> right
> place. In our case, only the Slater-Koster files needs to be
> present, and
> since we specified them without path, they must be in the same
> directory as
> dftb_in.hsd itself. This howto uses Slater-Koster files from the
> mio-0-1
> SK-set.
>
> I just copied H-H.skf H-O.skf O-H.skf O-O.skf files from mio-0-1
> to my
> working directory (same as dftb_in.hsd) and ran dftb+ in this
> directory from
> terminal. The only thing I got was "dftb+: command not found"
>
> Could you please tell me how can I resolve it?
> Thank you in advance.
> Donghui GUO
> Tsukuba University, Japan
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20100803/ae463ac4/attachment.html
>
> ------------------------------
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info <mailto:DFTB-Plus-User at dftb-plus.info>
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>
> End of DFTB-Plus-User Digest, Vol 32, Issue 1
> *********************************************
>
>
>
>
> --
> Ming MA
> Dept. Engineering Mechanics
> Tsinghua University
> Beijing 100084, CHINA
> E-mail: morning22704 at gmail.com <mailto:morning22704 at gmail.com>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info <mailto:DFTB-Plus-User at dftb-plus.info>
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>
--
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263
More information about the DFTB-Plus-User
mailing list