Hi, I am trying to install Amber 10 on a blade server with Red Hat
Enterprise Linux version 5 and 8 clusters. I could configure and install
Amber on a single node as a serial version, while installing the parallel
version the installation steps went fine but when I tried to test it, I
came across few errors. I don't know how to proceed from here, I have pasted
the error I had while testing QMMM and MM, please help me out. Thanks in
advance.
make test.parallel.QMMM < /dev/null
export TESTsander=/software/amber10/
exe/sander.MPI; make test.sander.QMMM
make[1]: Entering directory `/software/amber10/test'
cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_imaged
mdin: Permission denied.
touch: cannot touch `dummy': Permission denied
Unit 6 Error on OPEN: mdout.oct_nma_imaged
-----------------------------------------------------------------------------
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 4878 failed on node n0 (127.0.0.1) with exit status 1.
-----------------------------------------------------------------------------
./Run.oct_nma_imaged: Program error
make[1]: *** [test.sander.QMMM] Error 1
make[1]: Leaving directory `/software/amber10/test'
make: *** [test.sander.QMMM.MPI] Error 2
[pinak.blade1 test]$ make test.parallel.QMMM < /dev/null
export TESTsander=/software/amber10/exe/sander.MPI; make test.sander.QMMM
make[1]: Entering directory `/software/amber10/test'
cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_imaged
diffing mdout.oct_nma_imaged.save with mdout.oct_nma_imaged
PASSED
==============================================================
cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_noimage
diffing mdout.oct_nma_noimage.save with mdout.oct_nma_noimage
PASSED
==============================================================
cd qmmm2/xcrd_build_test/ && ./Run.ortho_qmewald0
* NB pairs 145 185645 exceeds capacity ( 185750) 3
SIZE OF NONBOND LIST = 185750
SANDER BOMB in subroutine nonbond_list
Non bond list overflow!
check MAXPR in locmem.f
-----------------------------------------------------------------------------
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 4979 failed on node n0 (127.0.0.1) with exit status 1.
-----------------------------------------------------------------------------
./Run.ortho_qmewald0: Program error
make[1]: *** [test.sander.QMMM] Error 1
make[1]: Leaving directory `/software/amber10/test'
make: *** [test.sander.QMMM.MPI] Error 2
--
Devlina Chakravarty
JRF
Bose Institute
Kolkata
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Received on Wed Jun 16 2010 - 05:30:03 PDT
