ABINIT Discussion Forums

Good morning, I am testing the convergence of a few isolated systems and I find problems in converging systems containing very electronegative elements. I am varying ecut and acell only, pseudo is PBE and kpt is always 1. Most of the molecules converge fine, but it becomes more difficult the more I ...

Hey all,

we have managed to compile gpu with openmp on a XCray machine.
Is there any benchmark for abinit 8.2 we can use to test our compilation?

thanks a lot
m.

Dear everybody, I am trying to install Abinit v8 on one CSCS machines: Piz Dora (m) I am testing two options, one is with the local cray compiler PrgEnv-cray and the other one is with PrgEnv-intel (as suggested on m) With the PrgEnv-intel there is no problem in configuration, but then when I run abi...

Thanks Jean Michel,

that is absolutely right. But the warning regarding netcdf is still there.

BR

Hi guys, I actually have the same problem. Even though parallelism is there (cpu time different for different mpi runs), I get these two warning messages: --- !WARNING src_file: m_nctk.F90 src_line: 526 message: | Strange, netcdf seems to support MPI-IO but: NetCDF: Not a valid ID ... --- !WARNING s...

I am now following this guide:
http://pythonhosted.org/abipy/users/how ... p_pip.html

Dear all, I am now running a calculation (quite basic primitive Bcc iron), and want to calculate, say, EBS. Normally, I would run the optimization (OPT) first and once finished use the optimized lattice parameter in a second run with 2 dataset (GS+EBS). Is there a way to do it in the same run? If yo...

Touche' It now indeed works. The only difference I can say wrt your output is: * LINALG flavor = netlib-fallback (libs: ignored) instead of: * LINALG flavor = atlas (libs: user-defined) I have no idea if this could lead to problems in the future. BTW also the compliation went through. Thanks a lot MDG

thank you, the dpkg.in is now here. I inserted the << with_netcdf_incs="-I/usr/include" >> line to my .ac file. I also included the compilers: >> FC=/usr/bin/mpif90 >> CC=/usr/bin/mpicc >> CXX=/usr/bin/mpicc but still, the configuration crashes with the following error message. checking fo...

Dear everybody, different machine, same problem. This is my file.ac: ==== prefix="/usr/lib/gcc" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr" with_trio_flavor="netcdf+etsf_io" with_netcdf_incs="-I/usr/include" with_netcdf_libs...

Absolutely: - Ubuntu 16.04 - dpkg --list (see attachment) - cat .abinit/build/ubuntu.ac prefix="/usr/local" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr" with_netcdf_incs="-I/usr/include" with_netcdf_libs="-L/usr/lib64 -lnetcdf -ln...

Dear all, I have gone through the configuration fine, but I have problem on the make part. It's abinit 8 on a ubuntu 16 machine The problem is an undefined reference to `sfftw_execute_dft_' in src/52_fft_mpi_noabirule m_fftw3.F90:3246 Below you can find the lasts few lines on my terminal Thanks in a...

Dear everybody, I keep having the same problem over and over again, as I try to install abinit on different machines (large clusters mainly). Generally, is there a command to know which compiler a machine prefers? Specifically I am installing ver8 on Zenobe with the following characteristic (copy an...