Greetings, I am dumping enthalpy using the thermo keywords with units real. I have read that the units of enthalpy is Kcal/mol but the value I get from the simulation does not match the value I have from the experiment. Only when I divide the lammps-reported enthalpy with the number of atoms in the system, these two agree. So I am confused. what is the real unit of enthalpy? is it…

Dear LAMMPS community, I have been simulating compression of Fe nanoparticle on cluster with meamc package with latest version of lmp_mpi executable installed using “make”. I have been running MD simulations successfully on a single node with 80 cpu. But when i try to do the same with multiple nodes(in this case 2 nodes with 80 cpu, in total 160 cpu), Md simulation energy minimize…

Hello everybody. I’m recently facing weird errors for outputs of the “calculate peroperty/atom” command. I use “fix ave/time” to log the data calculated by the following command: compute 3V ACID property/atom vx vy vz fix c3V all ave/time10 1 10 c_3V file ACID.Vel mode vector The problem is that no syntax of different modes of vector or scalar works. Also, I tried to change c_3…

Dear experts, Greetings. I have a question related to the per atom stress calculation by lammps using snap potential (probably true for any form of IP) for multi element system. In relaxed unit cell I am getting different stress for each atype. For AB2 system stress/A and stress/B are equal but opposite (diagonal components). Each of them should be (near) Zero at equilibrium I gue…

Dear Lammps Users, I am trying to fix pressure and temperature at 300 K for an ionic crystal: Li10GeP2S12. However, the temperature rises to about 650 K and cannot be fixed at 300K. As a new user the system does not let me to upload my files. Here is my input file: --------------------------Initialization units metal dimension 3 b…

Hello, I am recently working on an alchemical transformation that involves turning off coulombic and LJ interactions sequentially between a cation and a framework. I have been setting up the input according to the fep/CH4hyd/fep10 example in LAMMPS. I wonder why it is necessary to scale down the charges while the coul lambda value is being scaled down as shown below in the first e…