https://norma.mbg.duth.gr/ 2025-01-01T00:40:15+02:00 https://norma.mbg.duth.gr/ https://norma.mbg.duth.gr/lib/images/favicon.ico text/html 2009-03-16T16:43:21+02:00 https://norma.mbg.duth.gr/index.php?id=programs:carma64&rev=1237214601&do=diff carma64 A 64bit-no-graphics executable of carma was built using intel's icc-mkl v.11.0 using icc -fast -parallel -D_FILE_OFFSET_BITS=64 Color_carma.c -L/opt/intel/Compiler64/11.0/074/mkl/lib/em64t/ -lmkl_lapack The executable is here . Timings for a cartesian PCA problem with 570 selected atoms over 15000 frames ... text/html 2009-03-16T18:47:38+02:00 https://norma.mbg.duth.gr/index.php?id=programs:grid&rev=1237222058&do=diff grid GNU/Linux executable: #include <stdio.h> #include <math.h> #define MAXD 1000000 int main(argc,argv) int argc; char *argv[]; { FILE *in; FILE *out; float x[MAXD]; float y[MAXD]; int grid[1000][1000]; int N; int i, k; float xmax, ymax; float xmin, ymin; float nxmax, nymax; float nxmin, nymin; float j1, j2; char line[300]; int r… text/html 2014-07-26T11:32:13+02:00 https://norma.mbg.duth.gr/index.php?id=programs:plot&rev=1406363533&do=diff Plot License This is free open-source software. Download <http://utopia.duth.gr/~glykos/progs/plot.tar.gz> The tar file includes source code, documentation, and executables for GNU/Linux & MacOSX (both i686 and ppc). Where are the screenshots ? Skip down this document to the sections entitled Examples. text/html 2009-03-06T13:14:13+02:00 https://norma.mbg.duth.gr/index.php?id=programs:plotnamd&rev=1236338053&do=diff plotnamd #!/bin/tcsh -f # # Check command line arguments ... # if ( $# < 1 || $# > 2 ) then echo " " echo "Usage : plotnamd <log filename> [lines to skip]" echo " " exit endif # # ... presence of log # if (! -es $1 ) then echo "Missing log file ? Abort." exit endif if ( $# == 1 ) then set skip = "+0" else set skip = "+$2" endif echo "TS vs. TOTAL" grep -i '^ENERGY:' LOG | tail --lines=$skip | tee /tmp/$$ | awk '{print $2 " " $12}' | plot echo "TS vs. TEMP" awk '{print $2 " " $13}' /tmp/… text/html 2009-03-11T15:19:52+02:00 https://norma.mbg.duth.gr/index.php?id=programs:programs&rev=1236777592&do=diff Programs These are mostly quick-and-dirty hacks to get a very specific job done. Examine and/or use them at your own risk. Program name and link Short description plot A very simple (but very portable) plotting program in C plotnamd A short tcsh script to plot selected columns from a NAMD log file grid Read two columns of data and grid them carma64 A 64-bit version of carma optimised for norma