[gmx-users] re: implicit solvent and REMD

[Ilya Chorny]

I got it thanks. I was using the grompp from the regular 3.1.4 code and not
the one recompiled with the REMD code.

Thanks

Ilya



-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Ilya Chorny
Sent: Thursday, April 22, 2004 7:02 PM
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] re: implicit solvent and REMD


I tried setting -ren 3  and still got the same result.

mpirun n7-8 -np 4 -wd $PWD $GMXOLD/mdrun_remd -np 4 -deffnm remdrun -v -redt
500 -ren 3 -relog -repe -multi > & outlog. Below is the new outlog output.

Thanks

Ilya

Got info from self: IDTlist[0].ID = 0  - IDTlist[0].T = 275.0
Got info from node 1: IDTlist[1].ID = 1  - IDTlist[1].T = 300.0
Got info from node 2: IDTlist[2].ID = 2  - IDTlist[2].T = 325.0
Got info from node 3: IDTlist[3].ID = 3  - IDTlist[3].T = 350.0
Number of unique temperatures: 4
Making a pair: 0 1
Making a pair: 0 2
Making a pair: 0 3
Making a pair: 1 2
Making a pair: 1 3
Making a pair: 2 3
NNODES: 4
reTEMP:  4
Temperature found:  275.0
Temperature found:  300.0
Temperature found:  325.0
Temperature found:  350.0
testtemps thinks that 275 and 300 are neighbors.
testtemps thinks that 300 and 325 are neighbors.
testtemps thinks that 325 and 350 are neighbors.
Number of possible exchanges (reNUMPAIRS): 3
nonunique pair 0: 0 - 1
nonunique pair 1: 0 - 2
nonunique pair 2: 0 - 3
nonunique pair 3: 1 - 2
nonunique pair 4: 1 - 3
nonunique pair 5: 2 - 3
unique pair 0: 0 - 1
unique pair 1: 1 - 2
unique pair 2: 2 - 3
----------------------------------------------------------------------------
-

Back Off! I just backed up remdrun3.edr to ./#remdrun3.edr.1#
One of the processes started by mpirun has exited with a nonzero exit
code.  This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.

PID 7260 failed on node n8 (192.168.0.8) due to signal 11.
----------------------------------------------------------------------------
-

Back Off! I just backed up remdrun0.edr to ./#remdrun0.edr.1#
starting mdrun 'Protein in water'
500000 steps,   1000.0 ps.

starting mdrun 'Protein in water'
500000 steps,   1000.0 ps.


-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Mu Yuguang (Dr)
Sent: Thursday, April 22, 2004 6:01 PM
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] re: implicit solvent and REMD


If you use 4 modes then you should use -ren 3  (not -ren 4)

Regards,
Yuguang




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