[CPMD-list] Running cpmd on Altix (again)
Jiri Houska
jhouska at kfy.zcu.cz
Mon May 7 20:03:45 CEST 2007
Dear Prof. Hutter (and others),
thanks for the answer. The output file (copied below) ends without any
error message just below the first section repeating basic information
from the input file (the first missing line looks to be "DETSP| THE
NEW SIZE OF THE PROGRAM IS ..."). For my life I am not able to find
any arror in the simple input file ... . Any help is very welcomed!
Jiri
******************output:******************
THE INPUT FILE IS: Test_Altix.in
THIS JOB RUNS ON: udem-sgi06
THE CURRENT DIRECTORY IS:
/RQMNT/exec3/fcsel/houskaji/Test_Altix
THE TEMPORARY DIRECTORY IS:
/tmp/pbs.89516.frontal01
THE PROCESS ID IS: 26986
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 500 STEPS
WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
COMPRESSION FACTOR IS 2
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 200.0000
TIME STEP FOR ELECTRONS: 7.0000
TIME STEP FOR IONS: 7.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*********************input:******************
&CPMD
OPTIMIZE WAVEFUNCTION
COMPRESS READ WRITE
INITIALIZE WAVEFUNCTION ATOM
TIMESTEP
7.0
MAXSTEP
500
STORE
10
EMASS
200.
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
8.000 1.000 1.000 0.0 0.0 0.0
CUTOFF
50.
&END
&DFT
NEWCODE
FUNCTIONAL BLYP
&END
&ATOMS
*H_SG_BLYP
LMAX=S
2
3.4 4.0 4.0
4.6 4.0 4.0
&END
Quoting Juerg Hutter <hutter at pci.uzh.ch>:
> Hi
>
> from the traceback one can see that CPMD is calling
> STOPGM from the input routine CONTROL. The MPI
> error is just a side effect of the stop call from
> the program.
> There should be some information in the output file
> why CPMD wants to stop this job. Most likely, there
> is an error in your input file.
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: hutter at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Mon, 7 May 2007, Jiri Houska wrote:
>
>> Hi,
>> I have met the following problem: I compiled cpmd on SGI AlTIX machine
>> using ifort 8.1 (the compiler flags are copied below) without any
>> error message. Howver, each run ends just after reading the input file
>> by "MPI_COMM_WORLD rank 0 has terminated without calling
>> MPI_Finalize()" (complete list of other mesages is copied below the
>> compiler flags). Please does anyone meet and/or know how to solve this
>> problem?
>> Thanks a lot.
>> Jiri Houska
>> Department de Genie Physique
>> Ecole Polytechnique de Montreal
>>
>>
>> SRC = .
>> DEST = .
>> BIN = .
>> #QMMM_FLAGS = -D__QMECHCOUPL
>> #QMMM_LIBS = -L. -lmm
>> FFLAGS = -fpp -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \
>> -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL \
>> $(shell date +'-D__DATE__=\""%b %e %Y"\" -D__TIME__=\"%T\"')
>> LFLAGS = -L/opt/intel/mkl/8.1/lib/64 -lmkl_ipf -lmkl -lguide -lmkl_lapack \
>> -lm -lpthread -lmpi $(QMMM_LIBS)
>> CFLAGS = -DPGSIZE="getpagesize()" -D__alpha -DPOINTER8 -DLAPACK
>> -DFFT_DEFAULT - DALPHALINUX \
>> -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL
>> CPP = /bin/cp --remove-destination
>> CPPFLAGS =
>> NOOPT_FLAG =
>> CC = icc -O2
>> FC = ifort -O2 -w -w90 -w95 -cm -c
>> LD = ifort -O2 -L/usr/lib
>> AR = /usr/bin/ar -r
>>
>>
>>
>> MPI: --------stack traceback-------
>> Internal Error: Can't read/write file "/dev/mmtimer", (errno = 22)
>> Internal Error: Can't read/write file "/dev/sgi_fetchop", (errno = 22)
>> MPI: Intel(R) Debugger for Itanium(R) -based Applications, Version
>> 9.1-25, Build 20060928
>> MPI: Reading symbolic information from
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x...done
>> MPI: Attached to process id 2408 ....
>> MPI: stopped at [0xa000000000010621]
>> MPI: >0 0xa000000000010621
>> MPI: #1 0x2000000000547100 in waitpid(...) in /lib/libpthread-2.4.so
>> MPI: #2 0x2000000000604170 in MPI_SGI_stacktraceback(...) in
>> /usr/lib/libmpi.so
>> MPI: #3 0x20000000006408d0 in PMPI_Abort(...) in /usr/lib/libmpi.so
>> MPI: #4 0x20000000006ddda0 in mpi_abort__(...) in /usr/lib/libmpi.so
>> MPI: #5 0x40000000007cdb80 in my_stopall_(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>> MPI: #6 0x40000000000445a0 in stopgm_(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>> MPI: #7 0x4000000000022ea0 in control_(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>> MPI: #8 0x4000000000007ff0 in cpmd_(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>> MPI: #9 0x4000000000007e30 in MAIN__(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>> MPI: #10 0x4000000000007b80 in main(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>> MPI: #11 0x2000000004057630 in __libc_start_main(...) in /lib/libc-2.4.so
>> MPI: #12 0x4000000000007900 in _start(...) in
>> /RQMNT/user2/houskaji/CPMD/SOURCE/cpmd.x
>>
>> MPI: -----stack traceback ends-----
>> MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
>> MPI: aborting job
>>
>>
>> _______________________________________________
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>>
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