Dear Carlos and all ambers,
I tried to make all the changes in les.h, rdparm.f but for that I had
to compile Amber in a different place (on the same p690 IBM cluster) for
my own usage.
I did it th way is indicated in the in the installation guide
1. copying the patches
2. downloading the Machines tar file
3.ln -s -f Machines/Machine.ibm_aix MACHINE
4. make install
But I get the followin error:
make: 1254-002 Cannot find a rule to create target ../Machines/mpi/t3d.h from dependencies.
Stop.
make: 1254-004 The error code from the last command is 2.
Could somebody tell me something about this?
Thank you very much
vlad
Carlos Simmerling wrote:
>no, that doesn't make sense.
>you can go into rdparm.f and look for
>the line with MAXLESADJ. maybe you
>can add another write statement writing the
>values of MAXLESADJ and nlesadj.
>This is about line 645 in my amber7.
>Carlos
>
>----- Original Message -----
>From: "Vlad Cojocaru" <Vlad.Cojocaru.mpi-bpc.mpg.de>
>To: "amber list" <amber.scripps.edu>
>Sent: Saturday, January 31, 2004 5:40 AM
>Subject: AMBER: sander.LES on IBM SP cluster
>
>
>
>
>>Dear Ambers,
>> I am trying to run LES with PME on an IBM SP cluster. The last
>>problem that I had was this message:
>>LES parameters were found
>> EXCEEDED MAXLESADJ!
>>
>>Then I went to the les.h code and I changed the parameter from 100.000
>>to 1.000.000, but this only on my local machine. Then the sander.LES
>>program is running properly on my machine. I got this number : 585570
>>LES atom pairs require adjustment. So I guessed that MAXLESADJ
>>represents the maximum no. of LES atom pairs that require adjustment.
>>
>>The next step was to do the same thing on an the IBM cluster so that I
>>can run parrallel. I incresed the same MAXLESADJ to 1.000.000 and then I
>>recompiled ...move the new executables to ${AMBERHOME}/exe dir. and then
>>run the simulation again.
>>
>>But to my surprise I got the same error message: EXCEEDED MAXLESADJ!
>>
>>Did somebody ever encounter such a problem? If yes I would appreciate a
>>small explanation about it.
>>Thank you very much
>>vlad
>>
>>--
>>Vlad Cojocaru
>>Max Planck Institute for Biophysical Chemistry
>>Department: 060
>>Am Fassberg 11, 37077 Goettingen, Germany
>>tel: ++49-551-201.1327
>>e-mail: Vlad.Cojocaru.mpi-bpc.mpg.de
>>home tel: ++49-551-9963204
>>
>>
>>
>>
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>>
>>
>
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--
Vlad Cojocaru
Max Planck Institute for Biophysical Chemistry
Department: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1327
e-mail: Vlad.Cojocaru.mpi-bpc.mpg.de
home tel: ++49-551-9963204
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Received on Sat Jan 31 2004 - 17:53:01 PST
