andrea marini wrote:
In this case I cannot reproduce your problem on my Linux PC. My rev 315 coneverges The fermi level without any problem. It could be a problem of the IBM. Do you have access to a Linux machine to check whether this is the case ?
What's the best architecture for yambo? I thought it is IBM, as you are using sp5.cineca.
I have setup Yambo in a linux cluster. I reproduced the same problem with 12x12x12 kpoint mesh.
I did the configure as follows
./configure FC=/home/sw/michelleintel/mpich2-install/bin/mpif90 --with-netdf=/home/liang/local/netcdf --enable-largedb --with-iotk=/home/liang/espresso-3.2.3/iotk --with-p2y=3.2
Then I modified the setup file to:
#====================================
# Yambo 3.2.0 r.315 setup
#====================================
#
# Main setup
#
package_string = Yambo 3.2.0 r.315
cpu = x86_64
os = linux
debug = yes
make = make
ar = ar
arflags = -ru
cc = gcc
cflags = -g -O2 -D_C_US -D_FORTRAN_US
pcc = /home/sw/michelleintel/mpich2-install/bin/mpicc
pccflags = -g -O2 -D_C_US -D_FORTRAN_US
cpp = gcc -E
cppflags = -P
f90 = /home/sw/michelleintel/mpich2-install/bin/mpif90
f90flags = -assume byterecl -O3 -tpp7 -nofor_main
f90uflags = -assume byterecl -O0 -tpp7 -nofor_main
f90suffix = .f90
pf90 = /home/sw/michelleintel/mpich2-install/bin/mpif90
pf90flags = -assume byterecl -O3 -tpp7 -nofor_main
f77 = ifort
f77flags = -assume byterecl -O3 -tpp7
f77uflags = -assume byterecl -O0 -tpp7
package_bugreport =
yambo@yambo-code.org
#
# Paths
#
prefix = /home/liang/yambo/yambo-3.2.0-r.315
exec_prefix = ${prefix}/bin
srcdir = /home/liang/yambo/yambo-3.2.0-r.315
libdir = /home/liang/yambo/yambo-3.2.0-r.315/lib
libpath = -L/home/liang/yambo/yambo-3.2.0-r.315/lib
includedir = /home/liang/yambo/yambo-3.2.0-r.315/include
lblas = -lblas
llapack = -llapack
lblacs =
lscalapack =
lmpi =
lnetcdf =
iotk_dir = /home/liang/espresso-3.2.3/iotk
etsf_dir =
lfftw =
I also copied "/home/liang/espresso-3.2.3/iotk/src/*" to "/home/liang/espresso-3.2.3/iotk/"
then
make all
NB: ifort version is 9.1
Sincerely, Yunfeng