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LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
https://www.nature.com/articles/s41467-023-36329-y
MIT License
34 stars 8 forks source link

Error compiling pair_allegro with LAMMPS in google colab tutorial #49

Open Khan-Jnu opened 1 month ago

Khan-Jnu commented 1 month ago

Dear Developers, I am trying to run the google colab tutorial and fund the that it is not compiling with the LAMMPS. I have attached the error message here. If anyone could give leads that would be very helpful. I am getting the same error in my local machine as well.

/content/lammps/src/compute_allegro.cpp: In instantiation of ‘void LAMMPS_NS::ComputeAllegro::compute_peratom() [with int peratom = 0]’: /content/lammps/src/compute_allegro.cpp:191:18: required from here /content/lammps/src/compute_allegro.cpp:157:33: error: no matching function for call to ‘LAMMPS_NS::Comm::reverse_comm(LAMMPS_NS::ComputeAllegro<0>)’ 157 | if (newton) comm->reverse_comm(this); | ~~~~^~~~ In file included from /content/lammps/src/compute_allegro.cpp:20: /content/lammps/src/comm.h:79:16: note: candidate: ‘virtual void LAMMPS_NS::Comm::reverse_comm()’ 79 | virtual void reverse_comm() = 0; // reverse comm of forces | ^~~~ /content/lammps/src/comm.h:79:16: note: candidate expects 0 arguments, 1 provided /content/lammps/src/compute_allegro.cpp: In instantiation of ‘void LAMMPS_NS::ComputeAllegro::compute_peratom() [with int peratom = 1]’: /content/lammps/src/compute_allegro.cpp:192:18: required from here /content/lammps/src/compute_allegro.cpp:157:33: error: no matching function for call to ‘LAMMPS_NS::Comm::reverse_comm(LAMMPS_NS::ComputeAllegro<1>)’ 157 | if (newton) comm->reverse_comm(this); | ~~~~^~~~ In file included from /content/lammps/src/compute_allegro.cpp:20: /content/lammps/src/comm.h:79:16: note: candidate: ‘virtual void LAMMPS_NS::Comm::reverse_comm()’ 79 | virtual void reverse_comm() = 0; // reverse comm of forces | ^~~~ /content/lammps/src/comm.h:79:16: note: candidate expects 0 arguments, 1 provided [ 17%] Building CXX object CMakeFiles/lammps.dir/content/lammps/src/compute_cluster_atom.cpp.o [ 17%] Building CXX object CMakeFiles/lammps.dir/content/lammps/src/compute_cna_atom.cpp.o make[2]: [CMakeFiles/lammps.dir/build.make:482: CMakeFiles/lammps.dir/content/lammps/src/compute_allegro.cpp.o] Error 1 make[2]: Waiting for unfinished jobs.... make[1]: [CMakeFiles/Makefile2:161: CMakeFiles/lammps.dir/all] Error 2 make: [Makefile:136: all] Error 2

Khan-Jnu commented 1 month ago

Hello @Linux-cpp-lisp and @anjohan, can you please tell me what is happening?

Linux-cpp-lisp commented 1 month ago

@Khan-Jnu thanks for reporting this. I have updated the Colab, let me know if it works now.