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<DIV><FONT size=2></FONT><FONT face="Times New Roman" size=2>Hi, </FONT></DIV>
<DIV><FONT face="Times New Roman" size=2></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2>I have lamboot our Cluster
with</FONT></DIV>
<DIV><FONT face="Times New Roman" size=2></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2>lamboot -v hostfile</FONT></DIV>
<DIV><FONT face="Times New Roman" size=2></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2>Then the job as follows works on
distributed computer nodes:</FONT></DIV>
<DIV><FONT face="Times New Roman" size=2></FONT> </DIV>
<DIV><FONT size=2><FONT face="Times New Roman">$HOME/grotest/bin/grompp_mpi -np
9 -shuffle -sort -v -f full -o full -c after_pr -p speptide >&
grompp.info &<BR>$MPI_DIR/bin/mpirun <STRONG>n0-8</STRONG>
/home/test0/grotest/bin/mdrun_mpi -v -s full -o full -c after_full -g
speptide.log >& pro.info &<BR></FONT></DIV>
<DIV><FONT face="Times New Roman">However, if I use the following
commands:</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT
face="Times New Roman">$MPI_DIR/bin/mpirun <STRONG>-np 9</STRONG> /home/test0/grotest/bin/mdrun_mpi
-v -s full -o full -c after_full -g speptide.log >& pro.info
&</FONT><BR><BR><FONT face="Times New Roman">An error will prompt
as:</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT
face="Times New Roman">-----------------------------------------------------------------------------<BR>The
selected RPI failed to initialize during MPI_INIT. This is a<BR>fatal
error; I must abort.</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT face="Times New Roman">This occurred on host compute-0-0.local
(n1).<BR>The PID of failed process was 29396 (MPI_COMM_WORLD rank:
2)<BR>-----------------------------------------------------------------------------<BR>-----------------------------------------------------------------------------<BR>One
of the processes started by mpirun has exited with a nonzero exit<BR>code.
This typically indicates that the process finished in error.<BR>If your process
did not finish in error, be sure to include a "return<BR>0" or "exit(0)" in your
C code before exiting the application.</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT face="Times New Roman">PID 4448 failed on node n0 (202.120.51.87)
with exit status
1.<BR>-----------------------------------------------------------------------------<BR></FONT></DIV>
<DIV><FONT face="Times New Roman">The difference between the two commands is
that "n0-8" was changed into "-np 9".</FONT></DIV>
<DIV><FONT face="Times New Roman">I have tested the command with "n0-x" by
changing the nodes number, and I did not find the parallel brought faster
calculation than the unparalleled jobs.</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT face="Times New Roman">I wonder what is the problem?</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT face="Times New Roman">Best wishes,</FONT></DIV>
<DIV><FONT face="Times New Roman"></FONT> </DIV>
<DIV><FONT face="Times New Roman">Chuanjie Wu</FONT></DIV>
<DIV><FONT face="Times New Roman"> </DIV></FONT></FONT></BODY></HTML>