Search found 43 matches

by esmuigors
09 Jul 2019, 16:35
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

I will contact one of the administrators and ask him to install newer version of gcc as a module. I think this is the best I can do right now.
by esmuigors
09 Jul 2019, 14:08
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

With Intel 15, there is another compilation error: /usr/include/c++/4.4.7/tuple(94): error: no instance of constructor "std::basic_string<_CharT, _Traits, _Alloc>::basic_string [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]" matches the argument list argument types a...
by esmuigors
09 Jul 2019, 13:48
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Yes, I did. No success. I even tried various ways to convey the location of boost libraries, to no avail.
by esmuigors
09 Jul 2019, 13:25
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Yes, that Intel 15.0 is a good idea... Also, I feel like a complete idiot right now because I cannot compile LSDalton with Intel 14.00 from a freshly cloned repo. Setup stage proceeds flawlessly, but at some point make stops with the error: /home/igors/lsdalton/external/pcmsolver/src/cavity/GePolCav...
by esmuigors
09 Jul 2019, 12:07
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

cmdTrace.c(713):ERROR:104: 'spider' is an unrecognized subcommand cmdModule.c(411):ERROR:104: 'spider' is an unrecognized subcommand Actually, module avail outputs just the following: -------------------------------------------------------------- /usr/share/Modules/modulefiles ---------------------...
by esmuigors
08 Jul 2019, 18:20
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

A question from a rookie... Our cluster has module system installed, and OpenMPI doesn't work if the Intel compiler module is unloaded (obviously because it was compiled with it). So I probably would have to compile OpenMPI again... but should I then change to this local version of OpenMPI every tim...
by esmuigors
08 Jul 2019, 13:32
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Running "git status" should produce output even if you do not have an internet connection. I've experienced before that it can take a long time on some machines but it should produce some output at some point. This output would be good to have just to be absolutely sure that the code is unchanged. ...
by esmuigors
05 Jul 2019, 19:35
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

`git status` produces no output and hangs, possibly because of the nodes not being connected to the Internet (their normal state). I now have many builds, and can provide outcomes from all of them. test…out files are more or less the same all the time. LSDalton script output (script…out) changes, th...
by esmuigors
05 Jul 2019, 12:43
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Unfortunately -D USE_MPIF_H=ON did not help: the errors seem to be all the same (and in quantity they are definitely. Hence I will try with sequential build...

The ctest output is attached.
by esmuigors
05 Jul 2019, 10:00
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

OK, but I still should test the compilation with -D USE_MPIF_H=ON, don't I?
by esmuigors
05 Jul 2019, 09:48
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Just to note, yes, I am starting from scratch every new time. Also, I found the solution for the LAPACK problem (at least I hope it is the solution): https://github.com/Reference-LAPACK/lapack/issues/228 After I applied it, I got the LSDalton compiled and linked properly. But evn with the newest LAP...
by esmuigors
04 Jul 2019, 19:17
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Can you run "mpif90 --version" and "mpirun --version" and paste the output here? Just wondering if there is maybe some mismatch. [lasc87:~]$ mpif90 --version ifort (IFORT) 14.0.1 20131008 Copyright (C) 1985-2013 Intel Corporation. All rights reserved. [lasc87:~]$ mpirun --version mpirun (Open MPI) ...
by esmuigors
29 Jun 2019, 15:01
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

I tried a different versions of BLAS/LAPACK (3.8.0, the newest one), and got the following error at the very end of the compilation: [100%] Linking Fortran executable lsdalton.x /home/igors/cmake372/bin/cmake -E cmake_link_script CMakeFiles/lsdalton.x.dir/link.txt --verbose=1 /opt/openmpi-2.1.5/bin/...
by esmuigors
29 Jun 2019, 11:59
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Prof. Taylor, Isn't it so that make searches for the libraries in the sequence You put their location in the $INCLUDE and $LIBRARY_PATH? I put the path to the tarball installation of boost in front of everything that was already there: INCLUDE="$HOME/boost_1_70_0:$INCLUDE" and make seems to have fou...
by esmuigors
26 Jun 2019, 14:22
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Can you provide the output from the setup? Probably you already mentioned it, but which compiler are you using? Also which version of LSDalton are you compiling? I am using the Intel 14.0.1.20131008 compiler and compiling LSDalton v2018.0 (I cloned the git repository which actually had only this br...
by esmuigors
24 Jun 2019, 20:00
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

What were your steps? The way to do it is ./setup [some option] build cd build make Yes, I indeed did so, but after running make I also run make install , and this was where some errors appeared which I "solved" by the "wacky" symlink creation. I thought that I need to run it (and I did on the firs...
by esmuigors
18 Jun 2019, 21:08
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Prof. Olsen and others, I am indeed sorry for the mess I created in this topic. It went as follows: 1) I tried installing LSDalton on one machine, with relatively up-to-date system, encountered problems and asked for help. 2) Then, as the installation on that first machine was complete, and only som...
by esmuigors
17 Jun 2019, 21:50
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

2. For the node with INSTALL problem. I did some vaguely justified things (ln -s lsdalton dalton to circumvent "not found" error for $SRC_DIR/build/dalton; then I was shown the error of CMake Error at cmake_install.cmake:72 (file): file INSTALL cannot find "/home/igors/lsdalton/build/tools" after wh...
by esmuigors
14 Jun 2019, 22:20
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

1. For the node where testing was the sole problem. I did what You told me, and the tests are being run now (though slowly) and some did not complete because of timeout, others failed (even with memory leaks and dumps posted to output). The summary is here: The following tests FAILED: 1 - linsca/lin...
by esmuigors
11 Jun 2019, 21:45
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Dear Prof. Olsen, I tried to run just 'ctest' and got noticeably more failed tests (but I at least got them): 1 - linsca/linsca_energy (Failed) 218 - dectests/decmp2_energy (Failed) 219 - dectests/decmp2_density (Failed) 220 - dectests/decmp2_gradient (Failed) 221 - dectests/decmp2_geoopt (Failed) 2...
by esmuigors
07 Jun 2019, 16:34
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Um... Hello?

I understand I myself made it to look like the issue is not that important to me. It was not of top importance then, but it still requires some legit advice, if anyone competent has time for it, of course.

Sorry for everything.
by esmuigors
24 May 2019, 17:08
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

I now installed the latest boost version, and compilation apparently went successfully, but make install failed at: [100%] Built target lsdalton.x Install the project... -- Install configuration: "release" -- Up-to-date: /home/igors/bin/lsd2018_70to89/dalton -- Installing: /home/igors/bin/lsd2018_70...
by esmuigors
23 May 2019, 20:44
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Also, I now have another problem... I am compiling LSDalton for some other host, considerably less up-to-date (and the politics at the cluster is to left everything not updated to avoid possible breaking of user environment). I had to install cmake and zlib for myself, but I have run into problems w...
by esmuigors
23 May 2019, 20:30
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Dr. Di Remigio, Thank You, it seems the PCM solver works now. There are unfortunately some other errors in tests. It seems that for the first test it is just a misprint in the input file, but for the rest it is the apparent inability to connect to MPI. At the same time, other Dalton (not LSDalton) j...
by esmuigors
18 Apr 2019, 20:59
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10958

Re: Compiling LSDalton with PCM Solver

Now I have exported MATH_ROOT=/usr/lib and removed --mkl option altogether. Then I successfully compiled LSDalton. Make output actually contains mentions of mkl_sequential, so I hope everything is good, as I will not be able for some time to check if the program runs. Thank You very much for Your he...