Good day everyone,
I am working with MD simulations for EDLC supercapacitors and I would like to use the fix_conp.cpp and fix_conp.h from https://github.com/zhenxingwang/lammps-conp for my computations.
I have followed the instructions given in the website above namely:
- I installed lammps-12Dec18
- I installed Blas-3.8.0
- I installed Lapack-3.8.0 and compiled blas within
- I copied libblas.a and liblapack.a to /lammps-12Dec18/lib
My problem starts with adding the library files of LAPACK and BLAS to link flag in LAMMPS Makefile. I am really lost at this part because I don’t know what Makefile should I edit to link flag in lammps. Another thing is, I don’t know how to make a Makefile.lammps in blas or lapack folder.
When I try to run Make on src, the error gives:
fix_conp.o: In function
LAMMPS_NS::FixConp::inv()': /home/cathy/MD/lammps-12Dec18/src/Obj_serial/../fix_conp.cpp:937: undefined reference to dgetrf_’
/home/cathy/MD/lammps-12Dec18/src/Obj_serial/…/fix_conp.cpp:939: undefined reference to
dgetri_' collect2: error: ld returned 1 exit status make: *** [../lmp_serial] Error 1 make: Leaving directory /home/cathy/MD/lammps-12Dec18/src/Obj_serial’
make: *** [serial] Error 2
I have used lammps before for my study on mechanical properties of graphene, however, this is the first time that I will need an external library for my runs.
I hope you can help me. Thank you so much.
Catherine Joy M. Dela Cruz
Plasma-Material Interactions Laboratory
Energy Engineering Program
University of the Philippines-Diliman