where graph.pb is the file name of the frozen model. It should be noted that LAMMPS counts atom types starting from 1, therefore, all LAMMPS atom type will be firstly subtracted by 1, and then passed into the DeePMD-kit engine to compute the interactions....
This typically happens when you install a new version of DeePMD-kit and copy directly the generatedUSER-DEEPMDto a LAMMPS source code folder and re-install LAMMPS. To solve this problem, it suffices to first removeUSER-DEEPMDfrom the LAMMPS source code by makeno-user-deepmd and then install ...
We tried to run LAMMPS with deepmd+voronoi, it leads to the error: ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:275) Last command: pair_style deepmd Ti5_small_i2_compressed_step01.pb Cuda driver error 4 in call at file '/opt/lammps/lib/gpu/geryon/nvd_device.h' in line 4...
Running an MD simulation with LAMMPS is simpler. In the LAMMPS input file, one needs to specify the pair style as followspair_style deepmd graph.pb pair_coeff * * where graph.pb is the file name of the frozen model. It should be noted that LAMMPS counts atom types starting from 1, th...
pair_style deepmd graph.pb pair_coeff * * where graph.pb is the file name of the frozen model. It should be noted that LAMMPS counts atom types starting from 1, therefore, all LAMMPS atom type will be firstly subtracted by 1, and then passed into the DeePMD-kit engine to compute the...
Running an MD simulation with LAMMPS is simpler. In the LAMMPS input file, one needs to specify the pair style as followspair_style deepmd graph.pb pair_coeff * * O H where graph.pb is the file name of the frozen model. pair_coeff maps atom names (O H) with LAMMPS atom types (int...