geometry optimization unstable

sandeep kuma... at gmail.com
Mon Aug 6 12:19:05 UTC 2012
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Hi,
     And also, SCF is stable at each geometry optimization step (no 
oscillations).  Hope this can help somebody to answer this.

Regards,
sandeep



On Monday, August 6, 2012 8:42:18 AM UTC+5:30, sandeep wrote:
>
> Dear all,
>                 I am doing geometry optimization of a system containing 
> 576 atoms. When i ran it a machine having intel X5460 processor, i didn't 
> see any oscillations in total energies. It converges within some steps. 
> But, the same system shows oscillations on different machine (intel X5670 
> processor). 
>
> *Total energy :
> *
>
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.857268930485588
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.857593977155830
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.856003472735210
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.857548468864024
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.854062773488295
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.857594769232037
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.854626921172439
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.857481194438606
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.852779045098487
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.857273394239655
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.851571809396773
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.856224749560624
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.846230635967004
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.841851463337662
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.847479397051302
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.831469604048834
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.842533189635105
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.826210614017327
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.837802791426839
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.809268982869980
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.832563770153229
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.794880845741773
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.819193957763218
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.745714916703946
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.820245638992219
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.648271216216926
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.811590467374117
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.573351584592274
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.807336936256434
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.548983575820785
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.804035882624248
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.454113226169284
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.798586604405500
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.406644262456666
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.795520566227879
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.400278104366862
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.804283443121221
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.585113812539021
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.813855948710625
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.532866042457499
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.817657287906968
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.571135385605430
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.819301508552599
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.565533391461031
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.817356171838128
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.594185149152509
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.816696580745429
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.537045230232707
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.813409116061393
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.549188327705451
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.806053104601233
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.659599977649577
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.810634872865649
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.540129332885954
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.808556044454690
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.522990522475538
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.821163895395784
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.541664381568353
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.811375715670692
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.514473791798991
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.801293038222866
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.521168700564431
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.806579234558285
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.456123853706231
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.811449793531210
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.576983119674424
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.816395686705164
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.550635824096389
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.815701719725894
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.489804006631857
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.819771494755969
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.566217729472100
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.802585890487080
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.508774924785939
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.800921016420943
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.544680224335480
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.822501357248711
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
>  -3895.651280964678790
>
>
> *Makefile :*
>
>
> INTEL_INC=/opt/intel/mkl/10.2.0.013/include
> INTEL_LIB=/opt/intel/mkl/10.2.0.013/lib/em64t/
> FFT_INC=/opt/intel/mkl/10.2.0.013/include/fftw
>
>
> CC       = cc
> CPP      = 
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
> -D__FFTW3
> CPPFLAGS = 
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -I$(FFT_INC) 
> -I/opt/intel/impi/4.0.2/include64  -O3 -msse2 -heap-arrays 64 
> -funroll-loops -fpp -free
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFT_INC) -O1 -msse2 -heap-arrays 
> 64 -fpp -free
> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
> LIBS =  -L$(MKLROOT)/lib/intel64 
>  $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a 
>  $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a \
>  -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
> -lmkl_blacs_intelmpi_lp64 -lpthread -lm $(INTEL_LIB)/libfftw3xf_intel.a 
>
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
>
> graphcon.o: graphcon.F
> $(FC) -c $(FCFLAGS2) $<
>
> --------------------------------------------------------------------------
>
> I  used same Makefile on both architectures (Intel compilers 12.1).  I 
> tried with different optimization levels, but this too didn't help. And 
> also, it's not scaling more than one node on this machine. (each node 
> contains 12 processors).
>
> Do anybody faced similar problem ?  Any help in this regard is greatly 
> appreciated.
>
> Regards,
> Sandeep
>
>
>
>
>
>
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