一、先安装NETCDF

1.  ./configure --prefix=/home/ljzhou86/app/netcdf/
2. make
3. make check  # 7 tests, need full passing
4.$make install
参考：http://blog.163.com/zhxd1028@126/blog/static/18617230201121794049268/
二、再编译yambo

1. ./configure FC=mpif90 --with-netcdf-include=/home/ljzhou86/app/netcdf/include --with-netcdf-lib=/home/ljzhou86/app/netcdf/lib --with-iotk=/home/ljzhou86/software/espresso-5.0.1/iotk/ --with-p2y=4.0 --with-blas="-L/home/ljzhou86/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread" --with-lapack="-L/home/ljzhou86/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread" --with-blacs=no FCFLAGS="-O3  -limf -assume bscc -nofor_main" （ 最后FCFLAGS不能加-xW选项，不然会提示找不到编译器 ）
2. make all
注明，编译成功的yambo版本是yambo-3.2.5-rev.26.tar.gz

先前下载了最新的 yambo-latest.tar.gz，编译到第2步会有许多如下的提示：

估计是fortran编译器的问题，我的系统中用的是2011的版本。后我用yambo-3.2.5-rev.26.tar.gz重新进行编译，成功。

yambo-3.4版本，如make all时出现下面的错误：

compilation aborted for mod_xc_functionals.f90 (code 1)
make[1]: *** [mod_xc_functionals.o] Error 1
make[1]: Leaving directory `/panfs/panasas/work-tiphy018b/yambo/3.3.0_r.1887/src/modules'
make: *** [yambo] Error 2
则make clean_all之后再make all就可以解决了。至于原因，可参考：http://www.yambo-code.org/forum/viewtopic.php?f=1&t=442

编译yambo-3.4.1-rev51成功后，出现的问题
I have revised the input file as you suggested. However, these problems still existed. It seem to be that the the job running cannot get pass this step [04] Bare local and non-local Exchange-Correlation showing "[ERROR] STOP signal received while in :[04] Bare local and non-local Exchange-Correlation
[ERROR]Mem All. failed. Element WF require 0.00000 [Gb]".

Note that the system studied consists of 44 atoms, I want to know whether it is not enough to do a GW+BSE calculation with 10 nodes (160 cpu cores), seeing the job submitting script (sub.sh)

plz see the attachment for finding the answer how to resolve problem. Thanks in advance.

对于小体系的计算，yambo -p p -g n的计算没有问题，但大体系，就出现上同的问题

A：

./configure  FC=mpif90 --with-netcdf-include=/usr/local/netcdf/v4.3.2n/include --with-netcdf-lib=/usr/local/netcdf/v4.3.2n/lib --with-iotk=/usr/local/quantumespresso/5.0.3/iotk  --with-blas="-L/usr/local/intel/Composer/composer_xe_2013.2.146/mkl/lib/intel64 -lmkl_sequential -lmkl_core -lpthread" --with-lapack="-L/usr/local/intel/Composer/composer_xe_2013.2.146/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread" --with-blacs=no FCFLAGS="-O2  -limf -assume bscc -nofor_main"

改为02就没有这个问题了

yambo-4.0-HLRN-smp

module load netcdf-hdf5parallel/intel-openmpi

module unload PrgEnv-cray/5.2.40; module load PrgEnv-intel/5.2.40 fftw/3.3.4.0

# QE-5.1 interface

# INCOMPATIBLE WITH QE-5.1.1

#export CC=cc; export FC=ftn; export F77=mpirun; ./configure --enable-parallel --enable-openmp

./configure FC=ifort F77=ifort PFC=mpif90 CC=icc

--enable-openmpi --enable-open-mp --enable-iotk --enable-netcdf --enable-time-profile

 --with-blas-libs="-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core"

 --with-lapack-libs="-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core"

 --with-blacs-libs="-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_blacs_openmpi_lp64"

 --with-scalapack-libs="-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_scalapack_lp64"

 --with-p2y-version=5.0

 --with-iotk-path=/home/h/hbizlj86/source/qe/qe-5.2/espresso-5.2.0/S3DE/iotk

 --with-libxc-libs="-L/home/h/hbizlj86/source/yambo-4.0/libs/libxc-2.1.2/2015_ifort/lib -lxc"

 --with-libxc-path=/home/h/hbizlj86/source/yambo-4.0/libs/libxc-2.1.2/2015_ifort