ABINIT Discussion Forums

Thanks pouillon,
I have already solved all these problems and compiled it on BG/Q. Waiting for performance now. Let's see!
Thanks
Xiangpisai

Hi everyone, I am trying to compile abinit-7.0.4 on Bluegene/Q system. i use IBM XLC version 12.1 and IBM XLFORTRAN version 14.1. The autoconf options I have is: ./configure --enable-mpi=yes --enable-mpi-io=yes CC=mpixlc CXX=mpixlcxx FC=mpixlf90 --with-dft-flavor="none" --with-trio-flavor=...

Hi guys, Recently I am studying the tutorial---lesson-spin provided by the official website. In part 2 they told me to run a python file which will do the cut3d job automatically. Before I ran it I am sure that I have changed the cut3d path to the correct one. But I always get some errors. After rea...

The error message you get seems to indicate that you installed the GFortran binaries for another architecture, which causes the assembly stage to fail. This should work much better as soon as you install the correct GFortran binary. In the meantime, a temporary workaround could be to configure with...

jbeuken wrote:Dear xiangpisai,

which is the version of your OS ?
the error can be explained if the version is 10.6.7 or less...

jmb

hi jbeuken,
I am currently using the latest version of Mac OS, should be 10.7.1. I am sure I upgraded to Lion the first day it came out

Hi, I suppose that your iMac2011 runs under Lion (10.7.x)... I download and install the binaries found on : http://gcc.gnu.org/wiki/GFortranBinaries#MacOS ( gcc v4.6.2 ) I add/ajust in my environment : export PATH=/usr/local/gfortran/bin:$PATH export DYLD_LIBRARY_PATH=/usr/local/gfortran/lib:$DYLD_...

Hi everyone, I am trying to compile abinit 6.10.2 on an iMac 2011 with a Core i-5 quad core CPU. I did the following steps: 1. Install Xcode 2. Install Gfortran binary from GNU website 3. Download, untar, and configure abinit package with the following options: --with-dft-flavor="none" --w...

Dear xiangpisai, Most of the time, a segmentation fault means lack-of-memory. You can test this by monitoring the memory consumption. In a screening calculation, "gwpara 2", "gwmem 0", and using PAW can greatly reduce the memory use. The "gw_eet" and "gw_EET_nband...

Hi all, I am running a calculation about GNR and when I do the screening calculation at Gamma point, abinit always crashes and gives me a segmentation error. For all the other points, they are all good. Does anyone know a reason for that? Thank you so much for the help. BTW: this is a spin-polarized...

Hello, You can have a symbolic link to your KSS file. Assume your KSS file is located in : /home/xiangpisai/mysimulation/mykssfile_KSS You type : ln -s /home/xiangpisai/mysimulation/mykssfile_KSS mylinktothekssfile_KSS in the directory you want to make your screening calculation (with mylinktotheks...

Hi all,
When I run a GW calculation, the screening calculation requires the KSS file. Can I specify an absolute path for this KSS file? It is annoying to copy it everywhere since the file size is huge(several GB). Thank you very much for your help.
Best Regards
xiangpisai

To know which implementation of MPI you have, the following command might help: mpif90 -show The option can also be sometimes "-showme". Thank you for your kind help. On the BG I use, there is no mpif90 command. I use mpixlf90 instead and it pop-up a very long path, saying /opt/ibmcmp/xlf...

Hello xiangsipai, As Boris said, there are variables in Abinit that control how the different parallelization schemes work; look in http://www.abinit.org/documentation/helpfiles/for-v6.6/input_variables/varpar.html for a list and follow the tutorial at http://www.abinit.org/documentation/helpfiles/...

Hi I'm not sure I understand your question, but abinit uses the number of cpus that you are providing in the script file when you submit your job on BG. For instance, when submitting your job on BG, if you specify 4 nodes, with 8 processors on each node, then abinit will use 32 procs. Did I answer ...

Hi everyone, I just compiled an abinit on Blue Gene. But the minimum nodes allowed on bluegene is 32 cpus, which is way too many for some small calculations. What's more, I found I cannot run tgw1_3.in located in the tutorial folder. I found it can only run at one single cpu. So is there any way to ...

Dear xiangpisai, Despite the common sense proverb saying quod abundat non vitiat, it is quite easy to do less with more. First of all, the input files of the test suite are designed to check accuracy, not as benchmarks for speed - at least not without modifications. So don't take any of them, launc...

Without more precise information, I cannot pinpoint the exact problem you're encountering. However, this is likely an error during the compilation of an external package. If you don't need any advanced feature, you can try to configure with the following options: ../configure --with-trio-flavor=&qu...

When Abinit configure doesn't find suitable Lapack/Blas libraries, it tries to download a plain distribution from Abinit website using wget. For a reason I cannot guess without config.log, configure fails to get it - maybe because your BG system doesn't allow to access Internet for security reasons...

Hi all, I tried to run the configure file on Blue Gene but everytime it gives me an error. My hostname.ac file is as follows: CC="mpixlc" CXX="mpixlcxx" FC="mpixlf90" F77="mpixlf77" enable_fc_wrapper="yes" #enable_stdin="no" enable_mpi=&quo...