[molpro-user] Help with SLAPAF Program

[Andy May]

Angelo and Sasha,

Perhaps you can compare patch levels? It may be that this problem did
exist once but has now been fixed by a patch?

Best wishes,

Andy

rossi at york.cuny.edu wrote:
> Dear Sasha:
> 
> I did read the manual carefully.  Once again, here is my input with your
> modifications.  Your modifications are just variations of what I have
> already tried.
> 
> Did you take the time to at least run my input file?
> 
> I have pasted the output below.
> 
> Molpro DOES NOT RECOGNIZE THE PRIMITIVE COMMAND!!!
> 
> *** bicyclobutane - ground state
> memory,128,m
> 
> FILE,2,./wfu/test_constraint.wfu,new
> 
> geomtyp=xyz
> geometry={
> ANGSTROM
>  10
> Bicyclobutane
> C1,  -0.8464354380  -0.1961899345   0.2856934463
> C2,   0.8464354380   0.1961899345   0.2856934463
> C3,   0.1359364305   1.4453100675  -0.2977645687
> C4,  -0.1359364305  -1.4453100675  -0.2977645687
> H1,  -1.3189804253  -0.2580074160   1.2491001668
> H2,   1.3189804253   0.2580074160   1.2491001668
> H3,   0.1708354934   1.5903287379  -1.3664594314
> H4,  -0.1708354934  -1.5903287379  -1.3664594314
> H5,   0.1455613584   2.3655897131   0.2610880557
> H6,  -0.1455613584  -2.3655897131   0.2610880557
> }
> 
> basis=sto-3g
> 
> rcc=1.50;
> 
> hf
> 
> {optg,3N,method=slrf
> primitive,b1,bond,atoms=[C1,C4];
> constraint,$rcc,b1;
> }
> 
> put,molden,test_constraint.molden;
> ---
> 
> 
> /usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe,
> 
> len=78
>   -master, len=7
> KanotixBox, len=10
>     39633, len=5
>         1, len=1
>         1, len=1
>         0, len=1
>         0, len=1
> KanotixBox cluster:0 nodes:1 master=0
> 
> MPP nodes  nproc
> KanotixBox    1
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to   8.0 MW (determined by -G option)
> 
> Primary working directories:    /home/rossi/Desktop/molpro
> Secondary working directories:  /home/rossi/Desktop/molpro
> 
> CPU=P4 3200.244:3200.244 MHz
> 
> MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0
> MB/sec
> default implementation of scratch files=df
> 
> ***,bicyclobutane - ground state
> memory,128,m
> 
> FILE,2,./wfu/test_constraint.wfu,new
> 
> geomtyp=xyz
> geometry={
> ANGSTROM
>   10
> Bicyclobutane
>  C1,  -0.8464354380  -0.1961899345   0.2856934463
>  C2,   0.8464354380   0.1961899345   0.2856934463
>  C3,   0.1359364305   1.4453100675  -0.2977645687
>  C4,  -0.1359364305  -1.4453100675  -0.2977645687
>  H1,  -1.3189804253  -0.2580074160   1.2491001668
>  H2,   1.3189804253   0.2580074160   1.2491001668
>  H3,   0.1708354934   1.5903287379  -1.3664594314
>  H4,  -0.1708354934  -1.5903287379  -1.3664594314
>  H5,   0.1455613584   2.3655897131   0.2610880557
>  H6,  -0.1455613584  -2.3655897131   0.2610880557
> }
> 
> basis=sto-3g
> 
> rcc=1.50;
> 
> hf
> 
> {optg,3N,method=slrf
> primitive,b1,bond,atoms=[C1,C4];
> constraint,$rcc,b1;
> }
> 
> put,molden,test_constraint.molden;
> ---
> 
> Variables initialized (517), CPU time= 0.01 sec
> Commands  initialized (293), CPU time= 0.01 sec, 434 directives.
> Default parameters read. Elapsed time= 0.04 sec
> Checking input...
> 
> Unknown directive PRIMITIVE for command OPTG
> 
> GA ERROR checkinp on processor   0
> tmp =
> /home/rossi/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe.p
> 
> Creating: host=KanotixBox, user=rossi,
>         
> file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe,
> 
> port=39633
> ~
> ~
>