Subject: CCL:G98 & LINDA question

From: Connie Chang <cc236[at]cornell.edu>
Date: Tue, 13 Jan 2004 15:24:50 -0500

Hi

I also have a question regarding a parallel job I am running on an 
already optimized geometry.  I am trying to get the frequencies/modes 
with the following simple route:
 
%mem=10000000
 %NProcLinda=3
 %rwf=/scratch/cc236/G98Batch/tempor1.rwf,200MW,/scratch/cc236/G98Batch/tempor2.r
 wf,200MW,/scratch/cc236/G98Batch/tempor3.rwf,200MW,/scratch/cc236/G98Batch/tempo
 r4.rwf,200MW,/scratch/cc236/G98Batch/tempor5.rwf,-1
 %chk=c72dftparallel.chk
 
 #B3LYP 6-31G SCF=(MaxCyc=2000) Geom=Allcheck Guess=Read Freq Test

This is what I am getting in output so far that concerns me.  The job 
has ran so far for about 20 hours...  A short cut and paste section 
follows the brief descriptions below (output is in bold):

What do the warnings mean where it says that the *smallest alpha delta 
epsilon is  0.57239995D-01* and the *largest alpha MO coefficient is  
0.17407377D+02*?

And what does this line mean:  *PrsmSu:  requested number of processors 
reduced to:   1 ShMem   1 Linda.*

Does it mean that instead of running a parallel job it is running serial 
now for some reason?

*Requested convergence on RMS density matrix=1.00D-08 within2000 cycles.
Requested convergence on MAX density matrix=1.00D-06.
SCF Done:  E(RB+HF-LYP) =  -2741.84228534     A.U. after    2 cycles
            Convg  =    0.6529D-08             -V/T =  2.0051
            S**2   =   0.0000
Range of M.O.s used for correlation:     1   648
NBasis=   648 NAE=   216 NBE=   216 NFC=     0 NFV=     0
NROrb=    648 NOA=   216 NOB=   216 NVA=   432 NVB=   432

**** Warning!!: The largest alpha MO coefficient is  0.17407377D+02

**** Warning!!: The smallest alpha delta epsilon is  0.57239995D-01

PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
G2DrvN: will do    2 atoms at a time, making   36 passes doing MaxLOS=1. *

Thanks,
Connie