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A One Little DFT Calculations Blog

A One Little DFT Calculations Blog. Monday, November 12, 2012. Triangular region in LAMMPS. I tried to use Steve Plimpton's code for triangular region style. However it doesn't seem to work with the recent version of LAMMPS. I did minor modifications and publish them here. Ifndef LMP REGION TRIANGLE H. Define LMP REGION TRIANGLE H. Namespace LAMMPS NS {. Class RegTriangle : public Region {. RegTriangle(class LAMMPS *, int, char * );. Int inside(double, double, double);. Double x1,y1,x2,y2,x3,y3;. If (sid...

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A One Little DFT Calculations Blog. Monday, November 12, 2012. Triangular region in LAMMPS. I tried to use Steve Plimpton's code for triangular region style. However it doesn't seem to work with the recent version of LAMMPS. I did minor modifications and publish them here. Ifndef LMP REGION TRIANGLE H. Define LMP REGION TRIANGLE H. Namespace LAMMPS NS {. Class RegTriangle : public Region {. RegTriangle(class LAMMPS *, int, char * );. Int inside(double, double, double);. Double x1,y1,x2,y2,x3,y3;. If (sid...

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4 ifdef region class

5 regionstyle triangle regtriangle

6 else

7 include region h

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A One Little DFT Calculations Blog | dft-blog.natanzon.eu Reviews

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A One Little DFT Calculations Blog. Monday, November 12, 2012. Triangular region in LAMMPS. I tried to use Steve Plimpton's code for triangular region style. However it doesn't seem to work with the recent version of LAMMPS. I did minor modifications and publish them here. Ifndef LMP REGION TRIANGLE H. Define LMP REGION TRIANGLE H. Namespace LAMMPS NS {. Class RegTriangle : public Region {. RegTriangle(class LAMMPS *, int, char * );. Int inside(double, double, double);. Double x1,y1,x2,y2,x3,y3;. If (sid...

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dft-blog.natanzon.eu

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A One Little DFT Calculations Blog: November 2012

http://dft-blog.natanzon.eu/2012_11_01_archive.html

A One Little DFT Calculations Blog. Monday, November 12, 2012. Triangular region in LAMMPS. I tried to use Steve Plimpton's code for triangular region style. However it doesn't seem to work with the recent version of LAMMPS. I did minor modifications and publish them here. Ifndef LMP REGION TRIANGLE H. Define LMP REGION TRIANGLE H. Namespace LAMMPS NS {. Class RegTriangle : public Region {. RegTriangle(class LAMMPS *, int, char * );. Int inside(double, double, double);. Double x1,y1,x2,y2,x3,y3;. If (sid...

2

A One Little DFT Calculations Blog: How to calculate Density of States with SIESTA

http://dft-blog.natanzon.eu/2007/02/how-to-calculate-density-of-states-with.html

A One Little DFT Calculations Blog. Sunday, February 4, 2007. How to calculate Density of States with SIESTA. Here I'll shortly explain how to calculate density of states with SIESTA. For this you need to run your calculations and finally get a file SystemLabel.EIG in the working directory. Take a look at this file. This is how a typical output looks like:. 5265773 -52.61839 -52.61035 -52.59173 -31.48590 -31.40974 -31.38261 -31.22230 -31.10230 -31.05041. 34561 eV is a Fermi energy of the system, which has.

3

A One Little DFT Calculations Blog: Notes on using PBS systems on clusters and supercomputers

http://dft-blog.natanzon.eu/2007/01/notes-on-using-pbs-systems-on-clusters.html

A One Little DFT Calculations Blog. Friday, January 19, 2007. Notes on using PBS systems on clusters and supercomputers. It works like a cron daemon or Task Scheduler in Windows. You specify a program to be runned, resources to be used (i.e. number of nodes and processors, amount of memory etc.) and put it into a queue with the following command:. Where script.sh - is a shell script which contains a path to a program and resources to be used. I'll post example of such a script below. Qsub -q node name.

4

A One Little DFT Calculations Blog: Compiling LAMMPS with Intel Composer and OpenMPI

http://dft-blog.natanzon.eu/2012/10/compiling-lammps-with-intel-composer.html

A One Little DFT Calculations Blog. Monday, October 1, 2012. Compiling LAMMPS with Intel Composer and OpenMPI. A typical problem which one faces trying to compile LAMMPS using Intel Composer XE 2011 is the following link error:. Write restart.o: In function `LAMMPS NS: WriteRestart: command(int, char* )':. Write restart.cpp:(.text 0x2b9): undefined reference to ` intel sse2 strchr'. Write restart.cpp:(.text 0x4b1): undefined reference to ` intel sse2 strchr'. I finally got a binary. If you don't real...

5

A One Little DFT Calculations Blog: Triangular region in LAMMPS

http://dft-blog.natanzon.eu/2012/11/triangular-region-in-lammps.html

A One Little DFT Calculations Blog. Monday, November 12, 2012. Triangular region in LAMMPS. I tried to use Steve Plimpton's code for triangular region style. However it doesn't seem to work with the recent version of LAMMPS. I did minor modifications and publish them here. Ifndef LMP REGION TRIANGLE H. Define LMP REGION TRIANGLE H. Namespace LAMMPS NS {. Class RegTriangle : public Region {. RegTriangle(class LAMMPS *, int, char * );. Int inside(double, double, double);. Double x1,y1,x2,y2,x3,y3;. If (sid...

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A One Little DFT Calculations Blog

A One Little DFT Calculations Blog. Monday, November 12, 2012. Triangular region in LAMMPS. I tried to use Steve Plimpton's code for triangular region style. However it doesn't seem to work with the recent version of LAMMPS. I did minor modifications and publish them here. Ifndef LMP REGION TRIANGLE H. Define LMP REGION TRIANGLE H. Namespace LAMMPS NS {. Class RegTriangle : public Region {. RegTriangle(class LAMMPS *, int, char * );. Int inside(double, double, double);. Double x1,y1,x2,y2,x3,y3;. If (sid...

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