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Full Discussion: Calculate root mean square?
Top Forums Shell Programming and Scripting Calculate root mean square? Post 302954490 by liuzhencc on Tuesday 8th of September 2015 12:45:30 PM
Old 09-08-2015
Thanks so much for the script. It works like a charm.
Would you please give me some explanation about this script? How does it works so fast. Since you use unformatted print inside awk, so the bond title and bond distance are not aligned with each other if there are hundreds of bond.
for instance, there are 19 bond titles and 24 distances
Code:
P2-Cr1 N3-Cr1 P4-Cr1 C5-Cr1 C6-Cr1 C7-Cr1 C8-Cr1 C9-Cr1 C10-Cr1 C11-Cr1 C12-Cr1 C13-Cr1 C14-Cr1 C15-Cr1 C16-Cr1 C17-Cr1 C18-Cr1 C19-Cr1 C20-Cr1
2.270 2.872 2.249 3.526 3.961 5.272 6.070 5.812 4.655 3.494 3.886 5.197 6.016 5.787 4.646 3.486 3.883 5.197 6.017 5.785 4.641 3.490 4.027 5.305

 

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HF77(1) 							     LAM TOOLS								   HF77(1)

NAME
hf77, mpif77 - Compile LAM FORTRAN programs. SYNTAX
hf77 [-showme] ... see f77(1) (or whatever your underlying FORTRAN compiler is) for all other options. DESCRIPTION
hf77 is a convenience wrapper for the local native FORTRAN compiler. Translation of a LAM program requires the linkage of the LAM essen- tial services libraries which may not reside in one of the standard search directories of ld(1). hf77 passes its arguments along to the local native FORTRAN compiler along with the -L and -l options required by LAM/MPI programs. This includes all necessary options for ROMIO and/or C++ bindings support (if ROMIO/C++ support was included when LAM was compiled). mpif77 is now the same as hf77. See the NOTES section, below. By default, hf77 uses the FORTRAN compiler that was selected when LAM was configured (with the --with-fc flag to ./configure) as the local native FORTRAN compiler, but this can be overridden by the LAMHF77 environment variable. OPTIONS
-showme Does not invoke the underlying FORTRAN compiler. Instead, it shows the command line that would be executed to compile the FORTRAN program. NOTES
Previous versions of hf77 did not automatically link in the MPI library. Starting with LAM version 6.3, since hf77 has become the de facto LAM FORTRAN compiler, the -lmpi option is now automatically passed to the underlying compiler when linking LAM/MPI programs. Previous versions of LAM included the mpif77 wrapper script to automatically pass -lmpi to hf77. This script is now obsolete since hf77 now includes -lmpi automatically. mpif77 is now a symbolic link to hf77 to ensure backward compatibility. SEE ALSO
f77(1), ld(1), lam-helpfile(1) LAM 6.5.8 November, 2002 HF77(1)
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