Configuration's effect on optimization [SOLVED]
Posted: Thu Oct 06, 2016 5:07 pm
I have two builds of 8.0.8, one on a local machine and one on a HPC cluster. When performing structural optimization using ionmov = 2, sometimes the local build is able to complete the optimization normally but the cluster build shows worsening SCF convergence with each MD step and then crashes. I've attached my input file for BPO4, which exhibits this problem.
The important configuration options for the local build are as follows:
while those for the cluster build are:
If anyone has an idea as to which aspect of the build could be causing this problem it would be greatly appreciated.
The important configuration options for the local build are as follows:
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* C compiler : gnu version 5.4
* Fortran compiler: gnu version 5.4
* architecture : intel xeon (64 bits)
* debugging : basic
* optimizations : standard
* OpenMP enabled : no (collapse: ignored)
* MPI enabled : yes
* MPI-IO enabled : yes
* GPU enabled : no (flavor: none)
* TRIO flavor = none
* TIMER flavor = abinit (libs: ignored)
* LINALG flavor = custom (libs: user-defined)
* ALGO flavor = none (libs: ignored)
* FFT flavor = none (libs: ignored)
* MATH flavor = none (libs: ignored)
* DFT flavor = none
while those for the cluster build are:
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* C compiler : intel version 16.0
* Fortran compiler: intel version 16.0
* architecture : intel xeon (64 bits)
* debugging : basic
* optimizations : standard
* OpenMP enabled : no (collapse: ignored)
* MPI enabled : yes
* MPI-IO enabled : yes
* GPU enabled : no (flavor: none)
* TRIO flavor = netcdf
* TIMER flavor = abinit (libs: ignored)
* LINALG flavor = mkl (libs: user-defined)
* ALGO flavor = none (libs: ignored)
* FFT flavor = fftw3 (libs: user-defined)
* MATH flavor = gsl (libs: user-defined)
* DFT flavor = libxc+atompawIf anyone has an idea as to which aspect of the build could be causing this problem it would be greatly appreciated.