I have succesfully installed abinit-7.6.3 with :
prefix="/home/ipc/bin"
enable_openmp="yes"
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/usr/local/openmpi-1.6.i13"
with_fft_flavor="fftw3"
with_fft_libs="-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group"
with_linalg_flavor="mkl"
with_linalg_libs="-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group "
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
with_trio_flavor="netcdf+etsf_io+fox"
enable_gw_dpc="yes"
enable_test_timeout="yes"
I calculated the Screening W in the GW part, but when doing the Sigma calculation, an error appear :
kpt= ( 5.00000000E-01 5.00000000E-01 5.00000000E-01) spin= 1:
ib vxc vxcval vhartree
8 -20.69528 -20.69528 71.76299
9 -21.47060 -21.47060 77.47514
10 -21.47060 -21.47060 77.47514
11 -19.28888 -19.28888 56.38010
12 -19.28888 -19.28888 56.38010
13 -19.28888 -19.28888 56.38010
14 -22.87249 -22.87249 72.66752
15 -22.87249 -22.87249 72.66752
16 -22.87249 -22.87249 72.66752
17 -20.24221 -20.24221 84.66368
18 -20.24221 -20.24221 84.66368
19 -20.24221 -20.24221 84.66368
20 -22.75802 -22.75802 97.20710
21 -22.75802 -22.75802 97.20710
22 -4.80397 -4.80397 -35.62484
23 -10.09755 -10.09755 11.72995
24 -10.09755 -10.09755 11.72995
25 -10.09755 -10.09755 11.72995
Er%ID: 4
Er%Hscr%ID: 4
Memory needed for Er%epsm1 = 627.9 [Mb]
mkdump_Erread_screening with MPI_IO
Killed
Imaginary frequency for fit located at: 26.1527 [eV]
--------------------------------------------------------------------------
mpirun has exited due to process rank 4 with PID 8834 on
node hpc-n265 exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
The code crashes even within gwmem 0, but when reducing the number of bands and the cutoff energy, the calculations are well completed.
BTW: number of nodes :4 and number of procs/node : 16
Can someone help me to overcome this problem.
Kind regards.
