ABINIT Discussion Forums

Here is the real reflectance spectrum for Al.

Can someone help me to fix this problem? Is there any fault in my input file?

Thanks a lot!

Hello, I got an problem about the optic calculations with abinit and the 'optic' tool. I calculated the imaginary spectrum and Reflectance spectrum of Al. It was not smooth enough with several peaks as could be seen in the picture. The reflectivity calculated differs insufferably from the values mea...

pouillon wrote:Because the abinit executable is parallelized, while the post-processors (aim, anaddb, cut3d, mrgscr, optics, ...) are not.

But when the error come out it was abinit running, not the post programs.

pouillon wrote:To be clear: only the post-processing part needs to be run serially.

Then why the "abinit-v5.8.4" run successfully with the same input file?
Thanks a lot!

You're probably using one of the Abinit post-processors which has not been parallelized yet. Just re-run your calculation serially, and it will work. Dear pouillon, The calculation run successfully in the case of serial. But the problem to be solved is a little large, I have to run it on many CPUs ...

Then just move the file and restart your calculation. Dear pouillon, When I start the calculation, there is no ‘optAl.out’ file in the present working directory. My calculation is carried out on two CPUs parallely using mpi. It seems that there is one .out file for each CPU. Maybe the two CPU execu...

Looks like your MPI installation is not working. You may consider installing a more recent version of MPICH or try OpenMPI. Your system administrator should know. Dear pouillon, Thank you very much. I have reinstalled the MPICH. But there is a new problem. when I performed the calculation using mpi...

Here is the configure log.

Dear Pouillon, It's very kind of you to reply. I have tried the mpi level option as you taught. Here are the results. ----------------------------------------------------------------------------------------------------------------------------------------------------- configure with "--with-mpi-...

configure command: configure --enable-mpi FC=mpif90 CC=mpicc. The following are the results of configuring and error infomation of make. Can someone give me a help? Thanks a lot! ==================================================================================================================== Summ...

Hi, jbeuken
I have tried your method but i didn't work. Thank you all the same.

Hi, I get a problem when making compilation of abinit V6.0.4 on Xeon with Intel 10.1. ./configure FC=mpif90 CC=mpicc --enable-mpi=yes, and it works well. When I make it, the following error occurs, Fortcom: Error: Xallgather_mpi.F90: This name does not have a type, and must have an explicit type [MP...