Re: About BS calculation
Posted: Fri May 21, 2010 1:16 pm
Sure it does support the iotk in QE 4.1.
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About BS calculation
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Re: About BS calculation
Posted: Fri May 21, 2010 2:43 pm
Yes, use --with-p2y=4.0 for any version 4.x
Re: About BS calculation
Posted: Fri May 21, 2010 3:52 pm
Thank you all of your reply. Now I can play Yambo 
The"insufficient virtual memory" problem appears when I do BSE calculation. How can I solve it?
Thanks!
Another question:I install the yambo with ./configure --with-iotk=/home/sdwang/espresso-4.1.2/iotk/ --with-p2y=4.0 --with-mpi=/usr/local/mpich/lib/libmpichf90.a --with-netcdf=no
But when I type: /usr/local/mpich/bin/mpirun -np 4 -machinefile host /home/yambo-3.2.1.-r.448/bin/yambo -F yambo.in ,it appears:
y
ambo : invalid option -- p
This is yambo 3.2.1 rev.448
Usage: yambo -h -H -J <opt> -V <int> -F <opt> -I <opt> -O <opt> -C <opt> -N -D -S -i -o <opt> -t <opt> -c -x -b -p <opt> -g <opt> -y <opt>
Try `yambo -H' for more information
I compile it with paralell vertion, why it can run only in serial with >yambo -N??Where is the problem?
Or my paralell compilation is wrong.And how can I install it in parallel vertion?
Thanks!
The"insufficient virtual memory" problem appears when I do BSE calculation. How can I solve it?
Thanks!
Another question:I install the yambo with ./configure --with-iotk=/home/sdwang/espresso-4.1.2/iotk/ --with-p2y=4.0 --with-mpi=/usr/local/mpich/lib/libmpichf90.a --with-netcdf=no
But when I type: /usr/local/mpich/bin/mpirun -np 4 -machinefile host /home/yambo-3.2.1.-r.448/bin/yambo -F yambo.in ,it appears:
y
ambo : invalid option -- p
This is yambo 3.2.1 rev.448
Usage: yambo -h -H -J <opt> -V <int> -F <opt> -I <opt> -O <opt> -C <opt> -N -D -S -i -o <opt> -t <opt> -c -x -b -p <opt> -g <opt> -y <opt>
Try `yambo -H' for more information
I compile it with paralell vertion, why it can run only in serial with >yambo -N??Where is the problem?
Or my paralell compilation is wrong.And how can I install it in parallel vertion?
Thanks!
Re: About BS calculation
Posted: Sat May 22, 2010 1:50 am
Use less bands, less G-vectors, less ... well, everything. Use more processors. Use a computer with more RAM.sdwang wrote: The"insufficient virtual memory" problem appears when I do BSE calculation. How can I solve it?!
Do you get this when you run the tutorials, or when you try your 529 atom nanotube?
As for the parallel problem - there should be a flag, check ./configure --help to get around this (its a problem with your installation of mpich, if I recall correctly), although I don't remember the name of the flag right now. the others should be able to help.