Subject: Re: CCL:Redhat/G98/PGI - Error

From: Lars Packschies <[email-masked]>
Date: Tue, 13 Mar 2001 11:17:29 +0100

Hi All,

thank you all for quick and helpful answers.

The "easiest" way to get rid of the compiler stops was to change each of
the two lines

     $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0402.o \
               $(EXTRAS) $(GAULIB) $(LIBS)

and

     $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0609.o \
               $(EXTRAS) $(GAULIB) $(LIBS)

into

     $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) \
               $(GAULIB) $(LIBS)

(Interestingly, I did not have to change the part containing link 806)

A friend mailed an i386.make which seemed to originate from gaussian
inc., which differs mainly in the blocks concerning links
302/307/324/701/703/1101/1110, 402, 609 and 806 - which are just
"commented out". If anybody wants to have a look at it, I'd be happy to
know if it's really a "gaussian inc." version. Just drop an Email.

Gaussian compiles with both variants.

At the moment, I'm testing. Another question arose from testing - Maybe
I post it in this list under another Subject. Enclosed you find part of
a UNIX "diff"-result with two output files from test001.com. One was
computed on a SUN sparcII-Version of g98.A7, the other one on this Linux
PIII machine. 

Why do these molecular orbital coefficients differ ?  (attachment: Lines
with < in the beginning are from the sparc machine, > from the
i386(PIII))

The computed energies seem to be ok... Sorry if this is a dumb question. 

example:

(sparc)
     Molecular Orbital Coefficients (REAL PART)
                           1         2         3         4         5
                       (SGU)--O  (SGG)--O  (SGG)--O  (SGU)--O  (SGU)--O
     EIGENVALUES --   -20.42283 -20.42220  -1.54274  -0.99559  -0.66338
   1 1   O  1S          0.70297   0.70367  -0.16926   0.18557   0.00000

(i386)
     Molecular Orbital Coefficients (REAL PART)
                           1         2         3         4         5
                       (SGU)--O  (SGG)--O  (SGG)--O  (SGU)--O  (SGU)--O
     EIGENVALUES --   -20.42283 -20.42220  -1.54274  -0.99559  -0.66338
   1 1   O  1S          0.70297  -0.70367   0.16926   0.18557   0.00000

Thanks to all who helped !

Cheers,

Lars

-- 
             ,H  + Dr. Lars Packschies   ZAIK/RRZK, Robert-Koch-Str.10 +
H      H    O    | Chemistry Dpt. Support             D-50931 Cologne  |
 `O-H. |  ,' `H  | Comp.Dpt., Univ. of Cologne   Phn (+49)221-478-7022 |
      `O-H       + [email-masked]   Fax (+49)221-478-5568 +
1c1
<  Entering Gaussian System, Link 0=/Vol/chemie/libexec/g98.A7/g98/g98
---
>  Entering Gaussian System, Link 0=/vol/chemie/libexec/g98.A7_s/g98/g98
3,4c3,7
<  /Vol/chemie/libexec/g98.A7/g98/l1.exe /scratch/a0580/scratch/Gau-10172.inp -scrdir=/scratch/a0580/scratch/
<  Entering Link 1 = /Vol/chemie/libexec/g98.A7/g98/l1.exe PID=     10173.
---
>  /vol/chemie/libexec/g98.A7_s/g98/l1.exe /scratch/a0580/scratch/Gau-9441.inp -scrdir=/scratch/a0580/scratch/
>  Default is to use a total of   4 processors:
>                                 4 via shared-memory
>                                 1 via Linda
>  Entering Link 1 = /vol/chemie/libexec/g98.A7_s/g98/l1.exe PID=      9457.
84,87c87,91
<  *********************************************
<  Gaussian 98:  x86-Linux-G98RevA.7 11-Apr-1999
<                   12-Mar-2001 
<  *********************************************
---
>  *************************************************
>  Gaussian 98:  Sun-SVR4-Unix-G98RevA.7 11-Apr-1999
>                     12-Mar-2001 
>  *************************************************
>  Default route:  SCF=DIRECT
98,99c102,103
<  Leave Link    1 at Mon Mar 12 15:26:31 2001, MaxMem=          0 cpu:       0.2
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l101.exe)
---
>  Leave Link    1 at Mon Mar 12 15:30:19 2001, MaxMem=          0 cpu:       0.2
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l101.exe)
109,110c113,114
<  Leave Link  101 at Mon Mar 12 15:26:31 2001, MaxMem=    6291456 cpu:       0.1
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l202.exe)
---
>  Leave Link  101 at Mon Mar 12 15:30:20 2001, MaxMem=    8257536 cpu:       0.2
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l202.exe)
142,143c146,147
<  Leave Link  202 at Mon Mar 12 15:26:32 2001, MaxMem=    6291456 cpu:       0.1
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l301.exe)
---
>  Leave Link  202 at Mon Mar 12 15:30:21 2001, MaxMem=    8257536 cpu:       0.3
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l301.exe)
160,161c164,165
<  Leave Link  301 at Mon Mar 12 15:26:32 2001, MaxMem=    6291456 cpu:       0.1
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l302.exe)
---
>  Leave Link  301 at Mon Mar 12 15:30:22 2001, MaxMem=    8257536 cpu:       0.2
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l302.exe)
165,166c169,170
<  Leave Link  302 at Mon Mar 12 15:26:33 2001, MaxMem=    6291456 cpu:       0.8
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l303.exe)
---
>  Leave Link  302 at Mon Mar 12 15:30:26 2001, MaxMem=    8257536 cpu:       2.3
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l303.exe)
168,169c172,173
<  Leave Link  303 at Mon Mar 12 15:26:34 2001, MaxMem=    6291456 cpu:       0.2
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l311.exe)
---
>  Leave Link  303 at Mon Mar 12 15:30:28 2001, MaxMem=    8257536 cpu:       1.1
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l311.exe)
174,175c178,179
<  Leave Link  311 at Mon Mar 12 15:26:34 2001, MaxMem=    6291456 cpu:       0.0
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l314.exe)
---
>  Leave Link  311 at Mon Mar 12 15:30:29 2001, MaxMem=    8257536 cpu:       0.1
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l314.exe)
182,183c186,187
<  Leave Link  314 at Mon Mar 12 15:26:34 2001, MaxMem=    6291456 cpu:       0.0
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l401.exe)
---
>  Leave Link  314 at Mon Mar 12 15:30:30 2001, MaxMem=    8257536 cpu:       0.1
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l401.exe)
188,190c192,194
<  Leave Link  401 at Mon Mar 12 15:26:35 2001, MaxMem=    6291456 cpu:       0.6
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l503.exe)
<  TCache will use   6028910 words for buffer space.
---
>  Leave Link  401 at Mon Mar 12 15:30:33 2001, MaxMem=    8257536 cpu:       1.5
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l503.exe)
>  TCache will use   7994990 words for buffer space.
208c212
<     5    -0.175338629012157D+03
---
>     5    -0.175338629012158D+03
219c223
<  TCache kept 21 files containing      1192 words out of a limit of   6028910
---
>  TCache kept 21 files containing      1192 words out of a limit of   7994990
221,222c225,226
<  Leave Link  503 at Mon Mar 12 15:26:35 2001, MaxMem=    6291456 cpu:       0.1
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l601.exe)
---
>  Leave Link  503 at Mon Mar 12 15:30:33 2001, MaxMem=    8257536 cpu:       0.0
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l601.exe)
242,251c246,255
<    1 1   O  1S          0.70297  -0.70367   0.16926   0.18557   0.00000
<    2        2S          0.01949  -0.01273  -0.57792  -0.77599   0.00000
<    3        2PX         0.00000   0.00000   0.00000   0.00000   0.40517
<    4        2PY         0.00000   0.00000   0.00000   0.00000   0.23164
<    5        2PZ        -0.00549   0.00006   0.16830  -0.15497   0.00000
<    6 2   O  1S         -0.70297  -0.70367   0.16926  -0.18557   0.00000
<    7        2S         -0.01949  -0.01273  -0.57792   0.77599   0.00000
<    8        2PX         0.00000   0.00000   0.00000   0.00000   0.40517
<    9        2PY         0.00000   0.00000   0.00000   0.00000   0.23164
<   10        2PZ        -0.00549  -0.00006  -0.16830  -0.15497   0.00000
---
>    1 1   O  1S          0.70297   0.70367  -0.16926   0.18557   0.00000
>    2        2S          0.01949   0.01273   0.57792  -0.77599   0.00000
>    3        2PX         0.00000   0.00000   0.00000   0.00000   0.20765
>    4        2PY         0.00000   0.00000   0.00000   0.00000   0.41797
>    5        2PZ        -0.00549  -0.00006  -0.16830  -0.15497   0.00000
>    6 2   O  1S         -0.70297   0.70367  -0.16926  -0.18557   0.00000
>    7        2S         -0.01949   0.01273   0.57792   0.77599   0.00000
>    8        2PX         0.00000   0.00000   0.00000   0.00000   0.20765
>    9        2PY         0.00000   0.00000   0.00000   0.00000   0.41797
>   10        2PZ        -0.00549   0.00006   0.16830  -0.15497   0.00000
257,258c261,262
<    3        2PX         0.00000   0.44809   0.44914   0.36064   0.00000
<    4        2PY         0.00000   0.13050   0.30268  -0.40408   0.00000
---
>    3        2PX         0.00000  -0.42138   0.00374   0.52118   0.00000
>    4        2PY         0.00000  -0.20065   0.54160   0.14736   0.00000
262,263c266,267
<    8        2PX         0.00000   0.44809  -0.44914  -0.36064   0.00000
<    9        2PY         0.00000   0.13050  -0.30268   0.40408   0.00000
---
>    8        2PX         0.00000  -0.42138  -0.00374  -0.52118   0.00000
>    9        2PY         0.00000  -0.20065  -0.54160  -0.14736   0.00000
271,272c275,276
<    3        2PX         0.00000   0.00000   0.00000   0.00000  -0.23164
<    4        2PY         0.00000   0.00000   0.00000   0.00000   0.40517
---
>    3        2PX         0.00000   0.00000   0.00000   0.00000  -0.41797
>    4        2PY         0.00000   0.00000   0.00000   0.00000   0.20765
276,277c280,281
<    8        2PX         0.00000   0.00000   0.00000   0.00000  -0.23164
<    9        2PY         0.00000   0.00000   0.00000   0.00000   0.40517
---
>    8        2PX         0.00000   0.00000   0.00000   0.00000  -0.41797
>    9        2PY         0.00000   0.00000   0.00000   0.00000   0.20765
284,285c288,289
<    3        2PX         0.00000   0.13050  -0.30268  -0.40408   0.00000
<    4        2PY         0.00000  -0.44809   0.44914  -0.36064   0.00000
---
>    3        2PX         0.00000  -0.20065  -0.54160   0.14736   0.00000
>    4        2PY         0.00000   0.42138   0.00374  -0.52118   0.00000
289,290c293,294
<    8        2PX         0.00000   0.13050   0.30268   0.40408   0.00000
<    9        2PY         0.00000  -0.44809  -0.44914   0.36064   0.00000
---
>    8        2PX         0.00000  -0.20065   0.54160  -0.14736   0.00000
>    9        2PY         0.00000   0.42138  -0.00374   0.52118   0.00000
389c393
<  Symmetry AG   KE= 6.743437736562D+01
---
>  Symmetry AG   KE= 6.743437736563D+01
397,398c401,402
<  Leave Link  601 at Mon Mar 12 15:26:36 2001, MaxMem=    6291456 cpu:       0.2
<  (Enter /Vol/chemie/libexec/g98.A7/g98/l9999.exe)
---
>  Leave Link  601 at Mon Mar 12 15:30:36 2001, MaxMem=    8257536 cpu:       1.1
>  (Enter /vol/chemie/libexec/g98.A7_s/g98/l9999.exe)
401c405
<  1\1\GINC-HOGWARTS\SP\RHF\STO-3G\O2\A0580\12-Mar-2001\0\\#P TEST STO-3G
---
>  1\1\GINC-CAMPFIRE\SP\RHF\STO-3G\O2\A0580\12-Mar-2001\0\\#P TEST STO-3G
403,404c407,409
<   STO-3G//STO-3G DIOXYGEN\\0,1\O\O,1,1.22\\Version=x86-Linux-G98RevA.7\
<  HF=-147.578511\RMSD=6.484e-09\Dipole=0.,0.,0.\PG=D*H [C*(O1.O1)]\\@
---
>   STO-3G//STO-3G DIOXYGEN\\0,1\O\O,1,1.22\\Version=Sun-SVR4-Unix-G98Rev
>  A.7\HF=-147.578511\RMSD=6.484e-09\Dipole=0.,0.,0.\PG=D*H [C*(O1.O1)]\\
>  @
407,410c412,415
<  ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL.
<             MARTIN FARQUHAR TUPPER
<  Job cpu time:  0 days  0 hours  0 minutes  4.3 seconds.
<  File lengths (MBytes):  RWF=   10 Int=    1 D2E=    0 Chk=    5 Scr=    1
---
>  Everywhere is walking distance if you have the time.
>                                     -- Steven Wright
>  Job cpu time:  0 days  0 hours  0 minutes  9.7 seconds.
>  File lengths (MBytes):  RWF=   10 Int=    2 D2E=    0 Chk=    5 Scr=    1
412,413c417,420
< 2.38user 2.25system 0:07.97elapsed 58%CPU (0avgtext+0avgdata 0maxresident)k
< 0inputs+0outputs (31801major+70723minor)pagefaults 0swaps
---
> real       19.9
> user        5.7
> sys         7.0