Hello, i tried with this arch and it compiled successfully. But when i ran the test jobs, it got stopped during the SCF cycle.( It hasn't done a single SCF step but it is runnning without any output) . The arch. file that i used to compile the serial version is Make file "Linux-x86-64-intel-jnc.sopt"<div class="im"> CC = cc CPP = FC = ifort </div> LD = ifort<div class="im"> AR = ar -r DFLAGS = -D__INTEL -D__FFTSG -D_FFTW3 </div> # -D__FFTACML # -D_FFTSG INTEL_INC = -I/sfs1/intel_122009/Compiler/11.1/059/mkl/include -I/sfs3/home/amit/compilledpackages/fftw-3.2.2/installed/include INTEL_LIB = /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t MKLPATH = /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t FFTW3_LIB = /sfs3/home/amit/compilledpackages/fftw-3.2.2/installed/lib<div class="im"> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) </div> FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xW -heap-arrays 64 -fpp -free FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free LDFLAGS = $(FCFLAGS) LIBS = $(MKLPATH)/libmkl_solver_lp64.a -Wl,--start-group $(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_sequential.a $(MKLPATH)/libmkl_core.a -Wl,--end-group -lpthread -lguide $(FFTW3_LIB)/libfftw3.a<div class="im"> </div> Any help? Thank you, Regards, Sandeep kumar reddy <div class="gmail_quote">On Thu, Jan 7, 2010 at 5:36 AM, Jörg Saßmannshausen <<a href="mailto:jorg.sassm...@strath.ac.uk">jorg.sassm...@strath.ac.uk</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Sandeep how does your arch file look like? Reading this: <a href="http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/cp2k/INSTALL?view=markup&content-type=text%2Fvnd.viewcvs-markup&revision=HEAD" target="_blank">http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/cp2k/INSTALL?view=markup&content-type=text%2Fvnd.viewcvs-markup&revision=HEAD</a> I am wondering whether you might have forgotten to swap the -D__FFTW3 with the -D__FFTACML (as you are using the ACML FFT) flag. Just a guess of course ;-) All the best Jörg <div class="im"> On Mittwoch 06 Januar 2010 Sandeep Kumar Reddy wrote: > Hello sir, > When i try to compile with popt, I got these error. > > mkl_sequential.a > /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t/libmkl_core.a > -Wl,--end-group -lpthread -lguide > > /sfs3/home/amit/compilledpackages/CP2K/cp2k/makefiles/../lib/Linux-x86-64-intel-jnc/sopt/libcp2k_fft_lib.a(fftacml_lib.o) (.text+0xadf): In function `fftacml3d_': > : undefined reference to `zfft3dx_' > > /sfs3/home/amit/compilledpackages/CP2K/cp2k/makefiles/../lib/Linux-x86-64-intel-jnc/sopt/libcp2k_fft_lib.a(fftacml_lib.o) (.text+0xb47): In function `fftacml3d_': > : undefined reference to `zfft3dx_' > > /sfs3/home/amit/compilledpackages/CP2K/cp2k/makefiles/../lib/Linux-x86-64-intel-jnc/sopt/libcp2k_fft_lib.a(fftacml_lib.o) (.text+0xdb0): In function `fftacml1dm_': > : undefined reference to `zfft1mx_' > > /sfs3/home/amit/compilledpackages/CP2K/cp2k/makefiles/../lib/Linux-x86-64-intel-jnc/sopt/libcp2k_fft_lib.a(fftacml_lib.o) (.text+0xe2b): In function `fftacml1dm_': > : undefined reference to `zfft1mx_' > > I don't know what this error means. Could you help me ? > > Regards, > Sandeep kumar reddy > > On Wed, Jan 6, 2010 at 1:56 PM, Teodoro Laino </div>> <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a><mailto:<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>>> wrote: Hello, <div><div></div><div class="h5">> > If I would be you I would first try to check if a popt works! If it is > working (with same compiler/libraries setup) then I would go for trying the > psmp. > > Teo > > Sandeep Kumar Reddy wrote: > Hello, > > Thank you for your quick reply. Following are the details about > compilers, arch etc. > > Intel Compiler(ifort) Version : 10.1 > > My Arch File : "Linux-x86-64-intel.psmp" > > # by default some intel compilers put temporaries on the stack > # this might lead to segmentation faults is the stack limit is set to low > # stack limits can be increased by sysadmins or e.g with ulimit -s 256000 > # furthermore new ifort (10.0?) compilers support the option > # -heap-arrays 64 > # add this to the compilation flags is the other options do not work > # The following settings worked for: > # - AMD64 Opteron > # - SUSE Linux Enterprise Server 10.0 (x86_64) > # - Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, > Version 10.0 # - AMD acml library version 3.6.0 > # - MPICH2-1.0.5p4 > # - FFTW 3.1.2 > # > CC = cc > CPP = > FC = ifort -openmp -FR -O0 > LD = ifort -openmp -FR -O0 > AR = ar -r > DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 > CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) > INTEL_INC= -I/sfs1/intel_012008/mkl/10.0.011/include > -I/sfs1/intel_012008/mkl/10.0.011/include/fftw INTEL_LIB= > /sfs1/intel_012008/mkl/10.0.011/lib/em64t > FCFLAGS = $(DFLAGS) $(INTEL_INC) -heap-arrays 64 > FCFLAGS2 = $(DFLAGS) $(INTEL_INC) -heap-arrays 64 > LDFLAGS = $(FCFLAGS) -i-static > MKLPATH = /sfs1/intel_012008/mkl/10.0.011/lib/em64t/ > LIBS = -L$(MKLPATH) -lfftw3xf_intel $(MKLPATH)/libmkl_solver_lp64.a > -Wl,--start-group $(MKLPATH)/libmkl_intel_lp64.a > $(MKLPATH)/libmkl_intel_thread.a $(M KLPATH)/libmkl_core.a -Wl,--end-group > -openmp -lpthread > > # $(INTEL_LIB)/libmkl_scalapack_lp64.a \ > > # $(INTEL_LIB)/libmkl_core.a \ > > # $(INTEL_LIB)/libfftw3.a > > OBJECTS_ARCHITECTURE = machine_intel.o > > graphcon.o: graphcon.F > $(FC) -c $(FCFLAGS2) $< > Linux-jnc.psmp (END) > > > Regards, > Sandeep kumar reddy > > On Wed, Jan 6, 2010 at 12:27 PM, Laino Teodoro > <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a><mailto:<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> </div></div><div><div></div><div class="h5">> <mailto:<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a><mailto:<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>>>> wrote: > > Hello Sandeep, > > your executable is giving almost random numbers: > > > 1 P_Mix/Diag. 0.40E+00 0.3 1.96524988 -17.0390500821 > -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.4 1.17914993 > -13.5426292836 3.50E+00 3 P_Mix/Diag. 0.40E+00 0.4 0.70748996 > -9.9067192962 3.64E+00 4 P_Mix/Diag. 0.40E+00 0.4 0.42449397 > -7.1955092465 2.71E+00 5 P_Mix/Diag. 0.40E+00 0.4 0.25469638 > -5.3903907002 1.81E+00 > > while a correct executable should give more reasonable numbers: > > 1 P_Mix/Diag. 0.40E+00 0.7 0.94986401 -17.0390500821 > -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.55704339 > -17.1017974052 -6.27E-02 3 P_Mix/Diag. 0.40E+00 0.8 0.33374888 > -17.1395184934 -3.77E-02 4 P_Mix/Diag. 0.40E+00 0.8 0.19743634 > -17.1616212665 -2.21E-02 5 P_Mix/Diag. 0.40E+00 0.9 0.11691752 > -17.1746976329 -1.31E-02 > > (Please check the 6th column) > > You need to provide your arch file, compiler, version, libraries > and first of all look through all the past messages to see if > somebody experienced the same problem you have (very probably you > have a bugged compiler version or wrong libraries). > > Teo > > > On 6 Jan 2010, at 07:47, Sandeep Kumar Reddy wrote: > > Hello, > Please help a new user of CP2K. I am trying to learn > CP2K. When i try to execute H2O.inp given in tests directory > of cp2k, the output file terminated after reading the contents > of the input file. I am using a serial executable. Following > is the input file. > > &FORCE_EVAL > METHOD Quickstep > &DFT > &MGRID > CUTOFF 280 > &END MGRID > &QS > EPS_DEFAULT 1.0E-12 > &END QS > &SCF > SCF_GUESS ATOMIC > EPS_SCF 3.0E-7 > MAX_SCF 50 > &DIAGONALIZATION > ALGORITHM STANDARD > &END DIAGONALIZATION > &END SCF > &XC > &XC_FUNCTIONAL BLYP > &END XC_FUNCTIONAL > &END XC > &END DFT > &SUBSYS > &CELL > ABC 5.0 5.0 5.0 > &END CELL > &COORD > O 0.000000 0.000000 -0.065587 > H 0.000000 -0.757136 0.520545 > H 0.000000 0.757136 0.520545 > &END COORD > &KIND H > BASIS_SET DZVP-GTH-BLYP > POTENTIAL GTH-BLYP-q1 > &END KIND > &KIND O > BASIS_SET DZVP-GTH-BLYP > POTENTIAL GTH-BLYP-q6 > &END KIND > &END SUBSYS > &END FORCE_EVAL > &GLOBAL > PROJECT H2O > RUN_TYPE ENERGY_FORCE > PRINT_LEVEL MEDIUM > &END GLOBAL > > The output file is > ---------------------------- > > SCF PARAMETERS Density guess: > ATOMIC -------------------------------------------------------- > max_scf: 50 > max_scf_history: 0 max_diis: > 4 > -------------------------------------------------------- eps_scf: > 3.00E-07 eps_scf_history: > 0.00E+00 eps_diis: > 1.00E-01 eps_eigval: > 1.00E-05 -------------------------------------------------------- > level_shift [a.u.]: 0.00 > -------------------------------------------------------- Mixing method: > DIRECT_P_MIXING > -------------------------------------------------------- No outer SCF > > PW_GRID: Information for grid number > 1 PW_GRID: Cutoff [a.u.] > 140.0 PW_GRID: spherical cutoff: > NO PW_GRID: Bounds 1 > -27 26 Points: 54 PW_GRID: Bounds 2 > -27 26 Points: 54 PW_GRID: > Bounds 3 -27 26 Points: 54 > PW_GRID: Volume element (a.u.^3) 0.5357E-02 Volume > (a.u.^3) 843.5418 > PW_GRID: Grid span > FULLSPACE > > PW_GRID: Information for grid number > 2 PW_GRID: Cutoff [a.u.] > 46.7 PW_GRID: spherical cutoff: > NO PW_GRID: Bounds 1 > -15 14 Points: 30 PW_GRID: Bounds 2 > -15 14 Points: 30 PW_GRID: > Bounds 3 -15 14 Points: 30 > PW_GRID: Volume element (a.u.^3) 0.3124E-01 Volume > (a.u.^3) 843.5418 > PW_GRID: Grid span > FULLSPACE > > PW_GRID: Information for grid number > 3 PW_GRID: Cutoff [a.u.] > 15.6 PW_GRID: spherical cutoff: > NO PW_GRID: Bounds 1 > -9 8 Points: 18 PW_GRID: Bounds 2 > -9 8 Points: 18 PW_GRID: > Bounds 3 -9 8 Points: 18 > PW_GRID: Volume element (a.u.^3) 0.1446 Volume > (a.u.^3) 843.5418 > PW_GRID: Grid span > FULLSPACE > > PW_GRID: Information for grid number > 4 PW_GRID: Cutoff [a.u.] > 5.2 PW_GRID: spherical cutoff: > NO PW_GRID: Bounds 1 > -4 4 Points: 9 PW_GRID: Bounds 2 > -4 4 Points: 9 PW_GRID: > Bounds 3 -4 4 Points: 9 > PW_GRID: Volume element (a.u.^3) 1.157 Volume > (a.u.^3) 843.5418 > PW_GRID: Grid span > FULLSPACE > > RS_GRID: Information for grid number > 1 RS_GRID: Bounds 1 -27 26 > Points: 54 RS_GRID: Bounds 2 -27 26 > Points: 54 RS_GRID: Bounds 3 > -27 26 Points: 54 > > RS_GRID: Information for grid number > 2 RS_GRID: Bounds 1 -15 14 > Points: 30 RS_GRID: Bounds 2 -15 14 > Points: 30 RS_GRID: Bounds 3 > -15 14 Points: 30 > > RS_GRID: Information for grid number > 3 RS_GRID: Bounds 1 -9 8 > Points: 18 RS_GRID: Bounds 2 -9 8 > Points: 18 RS_GRID: Bounds 3 > -9 8 Points: 18 > > RS_GRID: Information for grid number > 4 RS_GRID: Bounds 1 -4 4 > Points: 9 RS_GRID: Bounds 2 -4 4 > Points: 9 RS_GRID: Bounds 3 > -4 4 Points: 9 > > 2D_CM| distribution_2d cost model info > 2D_CM| molecular_distribution > NO 2D_CM| account for symmetry > YES 2D_CM| cost model > BLOCK SURFACE > > 2D_MC| Monte Carlo annealing to optimize the distribution_2d > 2D_MC| Number of moves > 400000 2D_MC| Number of annealing cycles > 10 2D_MC| Number of reduction steps per cycle > 5 2D_MC| Reduction factor per step > 0.8000000000 2D_MC| Termination > tolerance 0.0200000000 2D_MC| > Maximum temperature > 0.5000000000 2D_MC| Swap probability > 0.9000000000 2D_MC| Number of processor rows > 1 2D_MC| Number of processor cols > 1 2D_MC| Number of elements > 3 2D_MC| What do we > minimize SMALLEST MAXIMUM 2D_MC| > Cost of optimal distribution > 374 2D_MC| Cost of found distribution > 374 2D_MC| Difference in percent > 0 > > > DISTRIBUTION OF THE PARTICLES (ROWS) > > Process row Number of particles Number of matrix rows > > 0 3 -1 > > Sum 3 -1 > > > DISTRIBUTION OF THE PARTICLES (COLUMNS) > > Process col Number of particles Number of matrix columns > > 0 3 -1 > > Sum 3 -1 > > DISTRIBUTION OF THE NEIGHBOR LISTS > > Total number of particle pairs: 155 > Total number of matrix elements: 9763 > Average number of particle pairs: 155 > Maximum number of particle pairs: 155 > Average number of matrix element: 9763 > Maximum number of matrix elements: 9763 > > > DISTRIBUTION OF THE OVERLAP MATRIX > > Number of non-zero blocks: 6 > Percentage non-zero blocks: 100.00 > Average number of blocks per CPU: 6 > Maximum number of blocks per CPU: 6 > Average number of matrix elements per CPU: 374 > Maximum number of matrix elements per CPU: 374 > > Number of electrons: > 8 Number of occupied orbitals: > 4 Number of molecular orbitals: > 4 > > Number of orbital functions: > 23 Number of independent orbital functions: > 23 > > Extrapolation method: initial_guess > > Atomic guess: The first density matrix is obtained in terms > of atomic orbitals > and electronic configurations assigned to each > atomic kind > > Guess for atomic kind: O > > Electronic structure > Total number of core electrons > 2.00 Total number of valence electrons > 6.00 Total number of electrons > 8.00 Multiplicity > not specified S [ 2.00] 2.00 > P 4.00 > > > > *************************************************************************** >**** Iteration Convergence Energy [au] > *************************************************************************** >**** 1 1.66618 -14.807077685535 2 > 2.18144 -14.856922221361 3 0.941861E-01 > -15.651433198989 4 0.311542E-02 > -15.652878316096 5 0.129713E-02 > -15.652879617314 6 0.810331E-03 > -15.652879783588 7 0.223809E-04 > -15.652879889876 8 0.143180E-06 > -15.652879889960 > > Energy components [Hartree] Total Energy :: > -15.652879889960 Band Energy :: -2.992123709411 Kinetic > Energy :: 11.832933160969 Core Energy :: > -26.139880136201 XC Energy :: -3.155492704318 Coulomb > Energy :: 13.642492950559 Total Pseudopotential Energy :: > -38.007855496846 Local Pseudopotential Energy :: > -39.320898599300 Nonlocal Pseudopotential Energy :: > 1.313043102454 Confinement :: 0.350421996757 > > Orbital energies State L Occupation Energy[a.u.] > Energy[eV] > > 1 0 2.000 -0.861204 > -23.434552 2 0 0.000 0.744977 > 20.271849 > > 1 1 4.000 -0.317429 > -8.637681 2 1 0.000 0.561513 > 15.279549 > > > Guess for atomic kind: H > > Electronic structure > Total number of core electrons > 0.00 Total number of valence electrons > 1.00 Total number of electrons > 1.00 Multiplicity > not specified S 1.00 > > > > *************************************************************************** >**** Iteration Convergence Energy [au] > *************************************************************************** >**** 1 0.316896E-02 -0.422453501026 2 > 0.328845E-03 -0.422462494147 3 0.113312E-06 > -0.422462591984 > > Energy components [Hartree] Total Energy :: > -0.422462591984 Band Energy :: -0.193030813655 Kinetic > Energy :: 0.475635387250 Core Energy :: > -0.478998252516 XC Energy :: -0.248263936733 Coulomb > Energy :: 0.304799597265 Total Pseudopotential Energy :: > -0.972153085242 Local Pseudopotential Energy :: > -0.972153085242 Nonlocal Pseudopotential Energy :: > 0.000000000000 Confinement :: 0.175194454757 > > Orbital energies State L Occupation Energy[a.u.] > Energy[eV] > > 1 0 1.000 -0.193031 > -5.252636 2 0 0.000 0.807984 > 21.986353 > > Re-scaling the density matrix to get the right number of > electrons > # Electrons Trace(P) > Scaling factor 8 8.002 > 1.000 > > > SCF WAVEFUNCTION OPTIMIZATION > > Step Update method Time Convergence Total > energy Change > > --------------------------------------------------------------------------- >--- > > Total electronic density (r-space): -7.9999999948 > 0.0000000052 Total core charge density (r-space): > 8.0000000000 0.0000000000 Total charge density (r-space): > 0.0000000052 Total charge density > (g-space): 0.0000000052 1 > P_Mix/Diag. 0.40E+00 0.3 1.96524988 -17.0390500821 > -1.70E+01 > > Total electronic density (r-space): -4.7999999969 > 3.2000000031 Total core charge density (r-space): > 8.0000000000 0.0000000000 Total charge density (r-space): > 3.2000000032 Total charge density > (g-space): 3.2000000032 2 > P_Mix/Diag. 0.40E+00 0.4 1.17914993 -13.5426292836 > 3.50E+00 > > Total electronic density (r-space): -2.8799999981 > 5.1200000019 Total core charge density (r-space): > 8.0000000000 0.0000000000 Total charge density (r-space): > 5.1200000019 Total charge density > (g-space): 5.1200000019 3 > P_Mix/Diag. 0.40E+00 0.4 0.70748996 -9.9067192962 > 3.64E+00 > > Total electronic density (r-space): -1.7279999989 > 6.2720000011 Total core charge density (r-space): > 8.0000000000 0.0000000000 Total charge density (r-space): > 6.2720000011 Total charge density > (g-space): 6.2720000011 4 > P_Mix/Diag. 0.40E+00 0.4 0.42449397 -7.1955092465 > 2.71E+00 > > Total electronic density (r-space): -1.0367999993 > 6.9632000007 Total core charge density (r-space): > 8.0000000000 0.0000000000 Total charge density (r-space): > 6.9632000007 Total charge density > (g-space): 6.9632000007 5 > P_Mix/Diag. 0.40E+00 0.4 0.25469638 -5.3903907002 > 1.81E+00 > > Total electronic density (r-space): -0.6220799996 > 7.3779200004 Total core charge density (r-space): > 8.0000000000 0.0000000000 Total charge density (r-space): > 7.3779200004 Total charge density > (g-space): 7.3779200004 Aborted > > > Could anyone help me please ? > > Thank you, > Regards, > Sandeep kumar reddy > Molecular simulations lab, > JNCASR > > -- You received this message because you are subscribed to > the Google Groups "cp2k" group. > To post to this group, send email to > <a 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> > > -- > > Sandeep Kumar Reddy > Molecular Simulations Lab > Chemistry and Physics of Materials Unit JNCASR > Bangalore-560064 > Ph: 080 22082809 > --------------------------------------------------------- > Sometimes our ambitions get flop, > Sometimes our assumtions go wrong, > But our goal is still wating for us, > Let us be positive and be active, > Our life is simply what our thoughts makes it, > Why not we think good, positive > and big and make our life > a Grand celebration. > Have a wonderful day. > > > > ------------------------------------------------------------------------ > > > -- > You received this message because you are subscribed to the Google Groups > "cp2k" group. To post to this group, send email to </div>> <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><mailto:<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>>. To unsubscribe from <div class="im">> this group, send email to > <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bu...@googlegroups.co">cp2k%2Bun...@googlegroups.co</a> </div>>m>. For more options, visit this group at <div class="im">> <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. > > > -- > You received this message because you are subscribed to the Google Groups > "cp2k" group. To post to this group, send email to > <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><mailto:<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>>. To unsubscribe from > this group, send email to > <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bu...@googlegroups.co">cp2k%2Bun...@googlegroups.co</a> </div>>m>. For more options, visit this group at <div class="im">> <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. > > > > > > > -- > > Sandeep Kumar Reddy > Molecular Simulations Lab > Chemistry and Physics of Materials Unit JNCASR > Bangalore-560064 > Ph: 080 22082809 > --------------------------------------------------------- > Sometimes our ambitions get flop, > Sometimes our assumtions go wrong, > But our goal is still wating for us, > Let us be positive and be active, > Our life is simply what our thoughts makes it, > Why not we think good, positive > and big and make our life > a Grand celebration. > Have a wonderful day. -- </div>************************************************************* Jörg Saßmannshausen Research Fellow University of Strathclyde Department of Pure and Applied Chemistry 295 Cathedral St. Glasgow G1 1XL email: <a href="mailto:jorg.sassm...@strath.ac.uk">jorg.sassm...@strath.ac.uk</a> web: <a href="http://sassy.formativ.net" target="_blank">http://sassy.formativ.net</a> Please avoid sending me Word or PowerPoint attachments. See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div> -- Sandeep Kumar Reddy Molecular Simulations Lab Chemistry and Physics of Materials Unit JNCASR Bangalore-560064 Ph: 080 22082809 --------------------------------------------------------- Sometimes our ambitions get flop, Sometimes our assumtions go wrong, But our goal is still wating for us, Let us be positive and be active, Our life is simply what our thoughts makes it, Why not we think good, positive and big and make our life a Grand celebration. Have a wonderful day.