Dear Gavin, I have intel openmpi in my PC but am not doing parallelization. The following are the compiler options..once the compilation is done should I again recompile it??
*********************************************************************** * Specify compiler and linker options * *********************************************************************** Since intel changes the name of the mkl-libraries from version to version, you may find the linking options for the most recent ifort version at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Recommended options for system linuxifc are: Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core Current settings: O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core X LIBX options: LIBXC-LIBS: PO Parallel options S Save and Quit Q Quit and abandon changes To change an item select option. Selection: On Thu, Nov 8, 2018 at 5:01 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > Someone might be able to help, but you have to provide more information. > > Does it give a command not found: > > username@computername:~$ w2web > w2web: command not found > > That can happen if WIENROOT is not set properly, for example: > > username@computername:~$ grep "export WIENROOT" ~/.bashrc > export WIENROOT= > > When WIENROOT is set properly to where WIEN2k was installed, does it give > the w2web server started message: > > username@computername:~$ gedit ~/.bashrc > username@computername:~$ grep "export WIENROOT" ~/.bashrc > export WIENROOT=/home/username/WIEN2k > username@computername:~$ source ~/.bashrc > username@computername:~$ w2web > ####################################################################### > # w2web starter # > # Copyright (C) 2001 luitz.at # > ####################################################################### > w2web installer on host computername > > ####################################################################### > # w2web installer # > # Copyright (C) 2001 luitz.at # > ####################################################################### > > Checking for Installation in /home/username/.w2web/computername > > w2web server started, now point your web browser to > http://localhost:7890 > > Or if w2web was previously started like above, where the computer was not > restarted (or w2web was not killed first), it give the port already in use > message: > > username@computername:~$ w2web > ####################################################################### > # w2web starter # > # Copyright (C) 2001 luitz.at # > ####################################################################### > w2web installer on host computername > > ####################################################################### > # w2web installer # > # Copyright (C) 2001 luitz.at # > ####################################################################### > > Checking for Installation in /home/username/.w2web/computername > > w2web failed to bind port 7890 - port already in use! > You may want to try w2web -p portnumber > > When you setup w2web [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html > ], did you set it to use it locally (system's hostname: localhost) [ > https://en.wikipedia.org/wiki/Localhost ] or remotely (by setting the > system's hostname [ > https://askubuntu.com/questions/95910/command-for-determining-my-public-ip > ])? > > Did you use the same url that w2web gave you (such as that shown above) > with your web browser: > > > username@computername:~$ firefox http://localhost:7890 > > Was there an error when you setup w2web, is the an error from the web > browser, or did you have firewall setup blocking the w2web application (or > port used like the port number 7890 [ > https://askubuntu.com/questions/410218/how-to-close-an-open-port-in-ubuntu > ])? > On 11/7/2018 11:22 PM, Subhasis Panda wrote: > > Dear Users, > > I have downloaded wien2k_18.2 and followed the instructions given in UG > for installation on a desktop PC having core i7 with ubuntu > 16.04 operating system, fortran compiler ifort, math libraries MKL. During > site configuring it showed "word too long". To solve this , I have > replaced "#!/bin/csh -f" with "#!/bin/tcsh -f" in "siteconfig_lapw" file > and have installed tcsh with "sudo apt-get install tcsh" command. Then > "word too long" problem has been resolved and site configuring is done. But > after user configuring, w2web page is not loading. I have found an empty > .bashrc file. At last, I have deleted "w2web.users" and have set new id and > password. Still I am having problem to open w2web. > However on a laptop wien2k17.1 is working fine. Kindly help me. > > -- > > > > Best regards from, > ------------------------------------------------------------ > Dr. Subhasis Panda > Assistant Professor > Department of Physics > National Institute of Technology Silchar > Assam, India - 788010. > > ------------------------------------------------------------- > > _______________________________________________ > 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 > -- Best regards from, ------------------------------------------------------------ Subhasis Panda Assistant Professor Department of Physics National Institute of Technology Silchar Assam, India - 788010. -------------------------------------------------------------
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