If you download the Windows executable from the download page, +then you just get a single file: +
+lmp_windows.exe ++
Skip to the Running LAMMPS section, to learn how to launch it +on a Windows box. +
+Note that this executable does not include an MPI or FFT library, so +it can only be run on a single processor and it cannot perform +simulations with long-range Coulombics using a +PPPM solver. +
+The Windows executage also only includes certain packages and +bug-fixes/upgrades listed on this +page up to a certain date, as +stated on the download page. If you want something with more packages +or more current, you'll have to download the source tarball and build +it yourself, as described in the next section. +
On a Windows machine, when you have downloaded the Windows executable +lmp_windows.exe, you do something different: +
+The screen output from LAMMPS is described in the next section. As it runs, LAMMPS also writes a log.lammps file with the same information.
diff -Naur lammps-14Oct09/doc/Section_start.txt lammps-25Oct09/doc/Section_start.txt --- lammps-14Oct09/doc/Section_start.txt 2009-09-28 10:20:03.000000000 -0600 +++ lammps-25Oct09/doc/Section_start.txt 2009-10-26 17:21:50.000000000 -0600 @@ -44,6 +44,26 @@ src: source files tools: pre- and post-processing tools :tb(s=:) +If you download the Windows executable from the download page, +then you just get a single file: + +lmp_windows.exe :pre + +Skip to the "Running LAMMPS"_#2_5 section, to learn how to launch it +on a Windows box. + +Note that this executable does not include an MPI or FFT library, so +it can only be run on a single processor and it cannot perform +simulations with long-range Coulombics using a +"PPPM"_kspace_style.html solver. + +The Windows executage also only includes certain packages and +bug-fixes/upgrades listed on "this +page"_http://lammps.sandia.gov/bug.html up to a certain date, as +stated on the download page. If you want something with more packages +or more current, you'll have to download the source tarball and build +it yourself, as described in the next section. + :line 2.2 Making LAMMPS :h4,link(2_2) @@ -609,6 +629,18 @@ cd ../examples/lj mpirun -np 4 lmp_linux < in.lj.nve :pre +On a Windows machine, when you have downloaded the Windows executable +lmp_windows.exe, you do something different: + +Get a command prompt by going to Start->Run... , then typing "cmd" +and OK. :ulb,l + +Move to the directory where you have saved lmp_windows.exe +(e.g. by typing: cd "My Documents"). :l + +At the command prompt, type "lmp_windows < in.lj", replacing in.lj +with the name of your LAMMPS input script. :l,ule + The screen output from LAMMPS is described in the next section. As it runs, LAMMPS also writes a log.lammps file with the same information. diff -Naur lammps-14Oct09/doc/fix_heat.html lammps-25Oct09/doc/fix_heat.html --- lammps-14Oct09/doc/fix_heat.html 2009-07-24 09:11:43.000000000 -0600 +++ lammps-25Oct09/doc/fix_heat.html 2009-10-23 09:26:46.000000000 -0600 @@ -38,13 +38,14 @@Heat addition/subtraction is performed every N timesteps. The eflux parameter determines the change in aggregate energy of the entire -group of atoms. Thus it is an "extensive" quantity, meaning its +group of atoms per unit time, e.g. in eV/psec for metal +units. Thus it is an "extensive" quantity, meaning its magnitude should be scaled with the number of atoms in the group. -Since eflux is in units of energy/time, this means a larger value of N -will add/subtract a larger amount of energy each timestep the fix is -invoked. If heat is subtracted from the system too aggressively so -that the group's kinetic energy goes to zero, LAMMPS halts with an -error message. +Since eflux is independent of N or the timestep, a +larger value of N will add/subtract a larger amount of energy each +time the fix is invoked. If heat is subtracted from the system too +aggressively so that the group's kinetic energy would go to zero, +LAMMPS halts with an error message.
Fix heat is different from a thermostat such as fix nvt or fix temp/rescale in that energy is diff -Naur lammps-14Oct09/doc/fix_heat.txt lammps-25Oct09/doc/fix_heat.txt --- lammps-14Oct09/doc/fix_heat.txt 2009-07-24 09:11:43.000000000 -0600 +++ lammps-25Oct09/doc/fix_heat.txt 2009-10-23 09:26:46.000000000 -0600 @@ -35,13 +35,14 @@ Heat addition/subtraction is performed every N timesteps. The {eflux} parameter determines the change in aggregate energy of the entire -group of atoms. Thus it is an "extensive" quantity, meaning its +group of atoms per unit time, e.g. in eV/psec for "metal +units"_units.html. Thus it is an "extensive" quantity, meaning its magnitude should be scaled with the number of atoms in the group. -Since eflux is in units of energy/time, this means a larger value of N -will add/subtract a larger amount of energy each timestep the fix is -invoked. If heat is subtracted from the system too aggressively so -that the group's kinetic energy goes to zero, LAMMPS halts with an -error message. +Since {eflux} is independent of N or the "timestep"_timestep.html, a +larger value of N will add/subtract a larger amount of energy each +time the fix is invoked. If heat is subtracted from the system too +aggressively so that the group's kinetic energy would go to zero, +LAMMPS halts with an error message. Fix heat is different from a thermostat such as "fix nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html in that energy is diff -Naur lammps-14Oct09/src/fix_heat.cpp lammps-25Oct09/src/fix_heat.cpp --- lammps-14Oct09/src/fix_heat.cpp 2009-08-04 08:07:20.000000000 -0600 +++ lammps-25Oct09/src/fix_heat.cpp 2009-10-23 09:28:02.000000000 -0600 @@ -43,10 +43,6 @@ heat_input = atof(arg[4]); - // cannot have 0 atoms in group - - if (group->count(igroup) == 0.0) error->all("Fix heat group has no atoms"); - scale = 1.0; } @@ -63,6 +59,9 @@ void FixHeat::init() { + // cannot have 0 atoms in group + + if (group->count(igroup) == 0.0) error->all("Fix heat group has no atoms"); masstotal = group->mass(igroup); }