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Questions tagged [lammps]

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

LAMMPS

Large-scale Atomic/Molecular Massively Parallel Simulator

LAMMPS is a classical molecular dynamics simulation code with a focus on materials modeling. It was designed to run efficiently on parallel computers. It was developed originally at Sandia National Laboratories, a US Department of Energy facility. The majority of funding for LAMMPS has come from the US Department of Energy (DOE). LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License Version 2 (GPLv2).

The LAMMPS website has a variety of information about the code. It includes links to an on-line version of this manual, a mailing list and online forum where users can post questions, and a GitHub site where all LAMMPS development is coordinated.

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Slowing down with multiple concurrent MPI LAMMPS jobs

I'm running the LAMMPS simulation with AMD 2990WX (Ubuntu 18.04). When I run only one LAMMPS job using mpirun like below. #!/bin/sh LAMMPS_HOME=/APP/LAMMPS/src MPI_HOME=/APP/LIBS/OPENMPI2 Tf=0.30 $MPI_HOME/bin/mpirun -np 8…
Ji woong Yu
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Build failure of OpenMPI due to _noalias when using mpicxx

I tried to install lammps on my department machine with a newer version of 11Aug17. However, mpicxx gives error to the following lines: mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 …
shixx597_Min
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using nohup for lammps command

I am running Lammps on a remote windows machine using MPICH2 to run in parallel, but sometimes, the connection drops and simulation exits. I used this command, but it is not working: nohup mpiexec.exe -np 8 -localonly lmp_mpi.exe -in ionicdata.in…
Hossein Geraili
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How to create icosohedral cluster in Lammps?

I know how to create cube, cylinder and sphere shapes in Lammps, but I don't know how to create an icosahedral cluster in Lammps. Does anybody know about it?
Malihe Razavi
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CMake: Building Multiple Libraries with the same code but with different include paths

I have a source code that interfaces with LAMMPS. For the reasons that are beyond the scope of this forum, however, I have to maintain two working versions of my code, each compatible with a different version of LAMMPS. Therefore, I need to compile…
StatMechHermit
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TypeError:unsupported operand type(s) for -: 'str' and 'int'

I want to convert pmma85compositedata.initeq to a acceptable data file for lammps but I face with this error: import lmpsdata, copy data=lmpsdata.Lmpsdata('pmma85compositedata.initeq','full') polymer=lmpsdata.molecules(data,1,19,'atom')…
mari
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stress and strain curve with Lammps

I want to try to draw stress and strain curve for copper nanoparticles with Lammps. This is my code. I don't know whether this is correct or not. Can anybody help me? It has fix nve for relaxation, but before that has fix nvt ,and these 2 fixes…
Malihe Razavi
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Fz in z with add force

I want to null the force in z for that reason I am incorporating addforce command in lammps, but I want to know also what is the force occupied to nullify the force in z direction but when I try to print the forces, the force in z is null. help…
Cristel Carolina Brindis Flore
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Getting ERROR on proc 0: Cannot open input script in.crack: No such file or directory(src/lammps.cpp.494)

I am trying to run a simulation on lammps on windows. After I try to run it using the command prompt by writing - "lmp_serial -in in.crack " into the file directory I get the following error. it shows ERROR on proc 0: Cannot open input script…
Smita Chande
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the ERROR on proc 0: Cannot open input script: No such file or directory (src/lammps.cpp:461)

I am trying to run an example of the lammps, but, any time I ran the example by "lmp_serial -in in.file" then I would get the error mentioned in title. so what is wrong? no matter the input script file directory is where. the answer is same…
Hussein Keshavarz
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