October 1st, 2009

 *********************
  Ante_R.E.D.-1.3
 *********************

  Waiting for the first bug report...


 *********************
   R.E.D.-III.3
 *********************

  December 7th, 2009
  R.E.D.-III.3 first bug:
 
 When the geometry of a structure is optimized using PC-GAMESS version 7.1.G (and later, now renamed into Firefly),
 R.E.D.-III.3 generates an error message even if the Firefly job ends correctly:

   Geometry optimization(s) is/are being computed for molecule 1 ...	[ FAILED ]
   	See the file(s) "JOB1-gam_m1-1.log"

 Bug correction:

 Replace the lines 196, 203, 1288, 1408, 1848, 1849: 

 196:		foreach (<LOGFILE1>){ if(/GAMESS TERMINATED NORMALLY/ig){ $ok=1;	$testconf++;} }
 203:				if(/GAMESS TERMINATED NORMALLY/ig){ $flag2=1; }
 1288:			foreach (<LOGFILE1>){	if(/GAMESS TERMINATED NORMALLY/ig){ $ok=1; }}
 1408:				if(/GAMESS TERMINATED NORMALLY/ig){ $flag2=1; }
 1848:						if($arg =~ /GAMESS TERMINATED NORMALLY/ig) { $ok = 1; }
 1849:						if(($arg =~ /GAMESS TERMINATED -ABNORMALLY-/ig) || ($arg =~ /GAMESS TERMINATED ABNORMALLY/ig)) { $okk = 1; }

 by

 196:           foreach (<LOGFILE1>){ if(/TERMINATED NORMALLY/ig){ $ok=1;        $testconf++;} }
 203:                           if(/TERMINATED NORMALLY/ig){ $flag2=1; }
 1288:                  foreach (<LOGFILE1>){   if(/TERMINATED NORMALLY/ig){ $ok=1; }}
 1408:                          if(/TERMINATED NORMALLY/ig){ $flag2=1; }
 1848:                                          if($arg =~ /TERMINATED NORMALLY/ig) { $ok = 1; }
 1849:                                          if(($arg =~ /TERMINATED -ABNORMALLY-/ig) || ($arg =~ /TERMINATED ABNORMALLY/ig)) { $okk = 1; }



  January 27th, 2009
  R.E.D.-III.3 second bug:

 When interfacing PC-GAMESS version 7.1.G (and later, now renamed into Firefly),
 R.E.D.-III.3 does not find the "firefly" binary and generates the following error message:

	   PC-GAMESS 						 [ NOT FOUND ]
	   resp 							[ OK ]

 Bug correction:

 Replace the lines 402-414, i. e.:

		chomp($pcgamess=`which pcgamess`);		#--- pcgamess
		if(($pcgamess =~ m/Command not found/ig)||($pcgamess =~ m/not in/ig)||($pcgamess =~ m/no pcgamess in/ig)||($pcgamess eq "")){
			chomp($pcgamess=`which pcgamess.exe`);
			if(($pcgamess =~ m/Command not found/ig)||($pcgamess =~ m/not in/ig)||($pcgamess =~ m/no pcgamess.exe in/ig)||($pcgamess eq "")){
				if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
				print"\t   PC-GAMESS \t\t\t\t\t[ NOT FOUND ]\n";	$verif = 0;
			}else{	if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
				print"\t   pcgamess.exe \t\t\t\t\t\t[ OK ]\n";	$PCGVAR=1;
			}
		}else{	if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
			print"\t   pcgamess \t\t\t\t\t\t\t[ OK ]\n";	$PCGVAR=1;
			$pathpcgamess  = dirname($pcgamess);
		}

  by

		chomp($pcgamess=`which firefly`);		#--- pcgamess
		if(($pcgamess =~ m/Command not found/ig)||($pcgamess =~ m/not in/ig)||($pcgamess =~ m/no firefly in/ig)||($pcgamess eq "")){
			chomp($pcgamess=`which firefly.exe`);
			if(($pcgamess =~ m/Command not found/ig)||($pcgamess =~ m/not in/ig)||($pcgamess =~ m/no firefly.exe in/ig)||($pcgamess eq "")){
				chomp($pcgamess=`which pcgamess`);
				if(($pcgamess =~ m/Command not found/ig)||($pcgamess =~ m/not in/ig)||($pcgamess =~ m/no pcgamess in/ig)||($pcgamess eq "")){
					chomp($pcgamess=`which pcgamess.exe`);
					if(($pcgamess =~ m/Command not found/ig)||($pcgamess =~ m/not in/ig)||($pcgamess =~ m/no pcgamess.exe in/ig)||($pcgamess eq "")){
						if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
						print"\t   PC-GAMESS/Firefly   \t\t\t\t\t[ NOT FOUND ]\n"; $verif = 0;

					}else{	if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
						print"\t   pcgamess.exe \t\t\t\t\t\t[ OK ]\n"; $PCGVAR=1;
						$pathpcgamess  = dirname($pcgamess);
					}
				}else{	if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
					print"\t   pcgamess \t\t\t\t\t\t\t[ OK ]\n"; $PCGVAR=1;
					$pathpcgamess  = dirname($pcgamess);
				}
			}else{	if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
				print"\t   firefly.exe \t\t\t\t\t\t\t[ OK ]\n"; $PCGVAR=1;
				$pathpcgamess  = dirname($pcgamess);
			}
		}else{	if ($CHR_TYP ne "DEBUG") { open(STDOUT,">&OLDSTDOUT"); }
			print"\t   firefly \t\t\t\t\t\t\t[ OK ]\n"; $PCGVAR=1;
			$pathpcgamess  = dirname($pcgamess);
		}

 Thanks to T. Patko & L. Hua for reporting this problem.



  April 2nd, 2010
  R.E.D.-III.3 third "bug" (this is not really a bug, but rather an extension):

 The maximum number of atoms and MEP points defined in the "espot" file (MEP file in a format recognized by the RESP program)
 by R.E.D. are updated to "99999" and "999999", respectively (instead of "9999" & "99999" before applying this extension).

 Remark:
 This extension can be applied whatever is the corresponding format defined in the RESP source code (i.e. "2i5" or "i5,i6"; 
 see http://upjv.q4md-forcefieldtools.org/RED/resp/patch-i5i6.txt).
 Thus, this extension can be safely applied by all R.E.D. users _without_ updating the RESP source code, accordingly.

 Consequence:
 A disturbing consequence is that the number of atoms and MEP points are not anymore separated by space characters
 (see the first line of the "espot" file).

 Example before applying this extension (Dimethylsulfoxide molecule: first line of the corresponding "espot" file):
 Columns 1         2
123456789012345678901 etc...
   10  627    0          Dimethylsulfoxide       => This means 10 atoms & 627 MEP points (then come the total charge & the title). 
 <--><--->
 Example after applying this extension:
         1         2
123456789012345678901 etc...
   10627      0          Dimethylsulfoxide       => This still means 10 atoms & 627 MEP points.
<---><---->                                         This format remains correct and is recognized by the RESP program.

 Extension:
 Replace the line 1954, i. e.:

 @###@####  @##          @<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 by

@####@<<<<< @##          @<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 Thanks to J. Henriques for reporting this problem.

 *********************
   X_R.E.D.-III.3
 *********************

  Waiting for the first bug report...


 *********************
   Tutorial
 *********************

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 *********************
   Scripts
 *********************

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