ABINIT Discussion Forums

Hi,

Thanks for the suggestions. I have just written a python script as it always works.

Hi, I have used the script below to calculate the phonon spectra of W (BCC) #Input file for 'band2eps.' This data layout must be used, line-by-line. #number of atoms in a cell : 1 #minimum value, maximum value and number of tics of the vertical axe : -1.0 9.0 11 #Units : 1 for cm-1, 2 for THz : 1 #N...

Thank you. After changing the lin_algebra flavor and libraries, I now get the error make[3]: Entering directory `/g/g92/lim30/abinit-7.8.2/src/mods' There is no buildable file here make[3]: Leaving directory `/g/g92/lim30/abinit-7.8.2/src/mods' Making all in 01_interfaces_ext make[3]: Entering direc...

At the ned of configure I keep getting * TRIO flavor = none * TIMER flavor = abinit (libs: ignored) * LINALG flavor = netlib-fallback (libs: ignored) * ALGO flavor = none (libs: ignored) * FFT flavor = none (libs: ignored) * MATH flavor = none (libs: ignored) * DFT flavor = none no matter what I do....

It is blue gene. which xlf gives /opt/ibmcmp/xlf/bg/14.1/bin/xlf When I try with FC=mpif90-latestmpi I get the same error as before. usr/local/bin/mpif90-latestmpi -show /bgsys/drivers/V1R2M2/ppc64/gnu-linux/bin/powerpc64-bgq-linux-gfortran -fno-underscoring -I/bgsys/drivers/V1R2M2/ppc64 -I/bgsys/dr...

I get the following /usr/local/bin/mpif90 --version GNU Fortran (BGQ-V1R2M2-140717) 4.4.7 Copyright (C) 2010 Free Software Foundation, Inc. /usr/local/bin/mpif90 -show /bgsys/drivers/ppcfloor/gnu-linux/bin/powerpc64-bgq-linux-gfortran -fno-underscoring -I/bgsys/drivers/ppcfloor -I/usr/local/tools/de...

I am trying to compile abinit with the following build.ac enable_mpi=yes enable_mpi_io=yes FC=/usr/local/bin/mpif90 CC=/usr/local/bin/mpixlc-latestmpi CXX=/usr/local/bin/mpixlcxx-latestmpi enable_openmp="yes" with-linalg-flavour='scalapack' with_linalg_libs="-L/usr/local/tools/scalapa...