[BUG] Cannot get LAMMPS to compile with pair_bornsolv potential

[kevinshen56714]

Summary

Compilation error occurred when building LAMMPS with pair_bornsolv.cpp/.h. Thanks to Alexandros Tsamopoulos from Caltech for reporting this bug.

k$ make serial
make[1]: Entering directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src/STUBS'
make[1]: 'libmpi_stubs.a' is up to date.
make[1]: Leaving directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src/STUBS'
Gathering installed package information (may take a little while)
make[1]: Entering directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src'
Gathering git version information
make[1]: Leaving directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src'
Compiling LAMMPS for machine serial
make[1]: Entering directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src/Obj_serial'
make[1]: Leaving directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src/Obj_serial'
make[1]: Entering directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src/Obj_serial'
g++ -g -O3  -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64    -I../STUBS     -c ../pair_bornsolv.cpp
../pair_bornsolv.cpp: In member function ‘virtual void LAMMPS_NS::PairBornsolv::compute_inner()’:
../pair_bornsolv.cpp:159:10: error: ‘listinner’ was not declared in this scope
  159 |   inum = listinner->inum;
      |          ^~~~~~~~~
../pair_bornsolv.cpp: In member function ‘virtual void LAMMPS_NS::PairBornsolv::compute_middle()’:
../pair_bornsolv.cpp:232:10: error: ‘listmiddle’ was not declared in this scope
  232 |   inum = listmiddle->inum;
      |          ^~~~~~~~~~
../pair_bornsolv.cpp: In member function ‘virtual void LAMMPS_NS::PairBornsolv::compute_outer(int, int)’:
../pair_bornsolv.cpp:318:10: error: ‘listouter’ was not declared in this scope
  318 |   inum = listouter->inum;
      |          ^~~~~~~~~
../pair_bornsolv.cpp: In member function ‘virtual void LAMMPS_NS::PairBornsolv::init_list(int, LAMMPS_NS::NeighList*)’:
../pair_bornsolv.cpp:536:21: error: ‘listinner’ was not declared in this scope
  536 |   else if (id == 1) listinner = ptr;
      |                     ^~~~~~~~~
../pair_bornsolv.cpp:537:21: error: ‘listmiddle’ was not declared in this scope
  537 |   else if (id == 2) listmiddle = ptr;
      |                     ^~~~~~~~~~
../pair_bornsolv.cpp:538:21: error: ‘listouter’ was not declared in this scope
  538 |   else if (id == 3) listouter = ptr;
      |                     ^~~~~~~~~
../pair_bornsolv.cpp: In member function ‘virtual void LAMMPS_NS::PairBornsolv::read_restart(FILE*)’:
../pair_bornsolv.cpp:637:25: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  637 |       if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
      |                    ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp:641:16: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  641 |           fread(&epsilon[i][j],sizeof(double),1,fp);
      |           ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp:642:16: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  642 |           fread(&sigma[i][j],sizeof(double),1,fp);
      |           ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp:643:16: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  643 |           fread(&cut[i][j],sizeof(double),1,fp);
      |           ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp: In member function ‘virtual void LAMMPS_NS::PairBornsolv::read_restart_settings(FILE*)’:
../pair_bornsolv.cpp:672:10: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  672 |     fread(&cut_global,sizeof(double),1,fp);
      |     ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp:673:10: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  673 |     fread(&offset_flag,sizeof(int),1,fp);
      |     ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp:674:10: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  674 |     fread(&mix_flag,sizeof(int),1,fp);
      |     ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
../pair_bornsolv.cpp:675:10: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
  675 |     fread(&tail_flag,sizeof(int),1,fp);
      |     ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
make[1]: *** [Makefile:109: pair_bornsolv.o] Error 1
make[1]: Leaving directory '/home/tsamo/Downloads/lammps/lammps_bornsolv-master/src/Obj_serial'
make: *** [Makefile:212: serial] Error 2

LAMMPS Version and Platform

Reproduced with both patch_21Jul2020 tag (which this repo was forked from) and stable_29Oct2020 tag (LAMMPS (29 Oct 2020)).
MacOS

Expected Behavior

Normal compilation result with pair_style bornsolv potential successfully built.

Actual Behavior

Errors with unknown parameters (shown above).

Steps to Reproduce

cd src; make serial or cd src; make mpi

Further Information, Files, and Links

This didn't happen with the 11Aug17 LAMMPS version. Might have something to do with the change of LAMMPS infrastructure.

[tsamakos]

The bug is fixed! The compilation works great now!

[kevinshen56714]

Thank you @tsamakos for confirming. This issue is now closed.