how to build on AIX power 7
2horns
2ho... at 2horns.com
Mon Jun 27 18:36:10 UTC 2011
I guess that either nobody is using cp2k (on aix pwr 7) or that one
has to be a member of some inner circle to receive insider assistance
on build woes or ...?
Anybody?
On Jun 15, 10:35 am, 2horns <2ho... at 2horns.com> wrote:
> Teo,
>
> thanks for getting back to me!
>
> Should have mentioned that the cp2k source tree is vanilla cp2k v21,
> downloaded 04/25/2011, dated 11/18/2010:
> -rwxrwxrwx 1 13648 staff 26084103 2010-11-18 13:51:16 cp2k-2_1-
> branch.tar.gz
>
> The input file in question is cp2k_v21/tests/QS/O2.inp (as shipped
> with cp2k v21)
> -rwxrwxrwx 1 13648 staff 690 2009-03-16 11:28 O2.inp*
>
> Compiler versions used to build:
> IBM XL Fortran for AIX, V13.1
> IBM XL C/C++ for AIX, V11.1
>
> Here's an arch file I used to build:
> CC = xlc_r
> CPP =
> FC = xlf95_r -qsuffix=f=F
> LD = xlf95_r
> AR = ar -r
> DFLAGS = -WF,-D__AIX,-D__FFTSG,-D__LIBINT
> CPPFLAGS = -C $(DFLAGS) -P -traditional
> FCFLAGS = -O2 -qarch=pwr7 -qcache=auto -qmaxmem=-1 -qtune=pwr7 $
> (DFLAGS) -I/archive5/jlaas/cp2k_v21/local/include \
> -
> qextname=wrapper_build_deriv1_eri:wrapper_build_eri:wrapper_free_libderiv:w rapper_free_libint:wrapper_init_deriv:wrapper_init_lib
> FCFLAGS2 = -O0 -qarch=pwr7 -qcache=auto -qmaxmem=-1 -qtune=pwr7 $
> (DFLAGS) -I/archive5/jlaas/cp2k_v21/local/include
> LDFLAGS = $(FCFLAGS) -L/archive5/jlaas/cp2k_v21/local/lib -bnoquiet
> LIBS = -llapack_aix -lblas_aix /archive5/jlaas/cp2k_v21/local/lib/
> libint_cpp_wrapper.o -lderiv -lint -lmass # -lhm
>
> CPPSHELL = -WF,-D__COMPILE_ARCH="\"$(ARCH)\"",-D__COMPILE_DATE="\"$
> (shell date)\"",-D__COMPILE_HOST="\"$(shell hostname)\"",-
> D__COMPILE_LASTCVS="\"$(shell tail -n1 $(SRCDIR)/CVS/Entries)\""
>
> OBJECTS_ARCHITECTURE = machine_aix.o
>
> ### To speed up compilation time ###
> pint_types.o: pint_types.F
> $(FC) -c $(FCFLAGS2) $<
> md_run.o: md_run.F
> $(FC) -c $(FCFLAGS2) $<
> kg_energy.o: kg_energy.F
> $(FC) -c $(FCFLAGS2) $<
> integrator.o: integrator.F
> $(FC) -c $(FCFLAGS2) $<
> geo_opt.o: geo_opt.F
> $(FC) -c $(FCFLAGS2) $<
> qmmm_init.o: qmmm_init.F
> $(FC) -c $(FCFLAGS2) $<
> cp2k_runs.o: cp2k_runs.F
> $(FC) -c $(FCFLAGS2) $<
> mc_ensembles.o: mc_ensembles.F
> $(FC) -c $(FCFLAGS2) $<
> ep_methods.o: ep_methods.F
> $(FC) -c $(FCFLAGS2) $<
> mc_ge_moves.o: mc_ge_moves.F
> $(FC) -c $(FCFLAGS2) $<
> force_env_methods.o: force_env_methods.F
> $(FC) -c $(FCFLAGS2) $<
> cp_lbfgs_optimizer_gopt.o: cp_lbfgs_optimizer_gopt.F
> $(FC) -c $(FCFLAGS2) $<
> mc_types.o: mc_types.F
> $(FC) -c $(FCFLAGS2) $<
> f77_interface.o: f77_interface.F
> $(FC) -c $(FCFLAGS2) $<
> mc_moves.o: mc_moves.F
> $(FC) -c $(FCFLAGS2) $<
> cp_lbfgs_geo.o: cp_lbfgs_geo.F
> $(FC) -c $(FCFLAGS2) $<
> dimer_methods.o: dimer_methods.F
> $(FC) -c $(FCFLAGS2) $<
> cell_opt.o: cell_opt.F
> $(FC) -c $(FCFLAGS2) $<
>
> Should have mentioned that there are many other tests that don't crash
> like O2, but that produce garbage, eg CN:
> gojones at saba7 has created process number
> 0 4784844
>
> **** **** ****** ** PROGRAM STARTED AT 2011-06-08
> 10:28:59.457
> ***** ** *** *** ** PROGRAM STARTED
> ON saba7
> ** **** ****** PROGRAM STARTED
> BY gojones
> ***** ** ** ** ** PROGRAM PROCESS
> ID 4784844
> **** ** ******* ** PROGRAM STARTED IN /archive5/jlaas/
> cp2k_v21/tests/QS
>
> CP2K| version string: CP2K version 2.1.397
> (Development Version)
> CP2K| is freely available from http://cp2k.berlios.de/
> CP2K| Program compiled at Wed Apr 27
> 19:16:09 PDT 2011
> CP2K| Program compiled
> on saba1
> CP2K| Program compiled for AIX-
> PowerPC_POWER7
> CP2K| Last CVS
> entry /lib//
> CP2K| Input file
> name CN.inp
>
> GLOBAL| Force Environment
> number 1
> GLOBAL| Basis set file name
> GTH_BASIS_SETS
> GLOBAL| Geminal file name
> BASIS_GEMINAL
> GLOBAL| Potential file name
> POTENTIAL
> GLOBAL| MM Potential file name
> MM_POTENTIAL
> GLOBAL| Coordinate file name
> __STD_INPUT__
> GLOBAL| Method
> name CP2K
> GLOBAL| Project
> name H2O
> GLOBAL| Preferred FFT
> library FFTW3
> GLOBAL| Run
> type SPECTRA
> GLOBAL| All-to-all communication in single
> precision F
> GLOBAL| FFTs using library dependent
> lengths F
> GLOBAL| Global print
> level LOW
> GLOBAL| Total number of message passing
> processes 1
> GLOBAL| Number of threads for this
> process 1
> GLOBAL| This output is from
> process 0
>
> MEMORY| system memory details [Kb]
> MEMORY| rank 0 min
> max average
> MEMORY| MemTotal 0 0
> 0 0
> MEMORY| MemFree 0 0
> 0 0
> MEMORY| Buffers 0 0
> 0 0
> MEMORY| Cached 0 0
> 0 0
> MEMORY| Slab 0 0
> 0 0
> MEMORY| SReclaimable 0 0
> 0 0
> MEMORY| MemLikelyFree 0 0
> 0 0
>
> GENERATE| Preliminary Number of Bonds
> generated: 0
> GENERATE| Achieved consistency in connectivity generation.
> GENERATE| Number of Bonds
> generated: 0
> GENERATE| Preliminary Number of Bends
> generated: 0
> GENERATE| Number of Bends
> generated: 0
> GENERATE| Number of UB
> generated: 0
> GENERATE| Preliminary Number of Torsions
> generated: 0
> GENERATE| Number of Torsions
> generated: 0
> GENERATE| Number of Impropers
> generated: 0
> GENERATE| Number of 1-4 interactions
> generated: 0
>
> *************************************************************************** ****
>
> *************************************************************************** ****
>
> **
> **
> ** ##### ##
> ## **
> ** ## ## ## ##
> ## **
> ** ## ## ##
> ###### **
> ** ## ## ## ## ## ##### ## ## #### ## #####
> ##### **
> ** ## ## ## ## ## ## ## ## ## ## ## ##
> ## ## **
> ** ## ## ## ## ## ## ## #### ### ## ######
> ###### **
> ** ## ### ## ## ## ## ## ## ## ## ##
> ## **
> ** ####### ##### ## ##### ## ## #### ## #####
> ## **
> ** ##
> ## **
>
> **
> **
> ** ... make the atoms
> dance **
>
> **
> **
> ** Copyright (C) by CP2K Developers Group (2000 -
> 2010) **
>
> **
> **
>
> *************************************************************************** ****
>
> SCF PARAMETERS Density
> guess: ATOMIC
>
> --------------------------------------------------------
>
> max_scf: 50
>
> max_scf_history: 0
>
> max_diis: 4
>
> --------------------------------------------------------
>
> eps_scf: 1.00E-05
>
> 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
>
> Spin 1
>
> Number of
> electrons: 5
> Number of occupied
> orbitals: 5
> Number of molecular
> orbitals: 5
>
> Spin 2
>
> Number of
> electrons: 4
> Number of occupied
> orbitals: 4
> Number of molecular
> orbitals: 4
>
> Number of orbital
> functions: 26
> Number of independent orbital
> functions: 26
>
> Extrapolation method: initial_guess
>
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update method Time Convergence Total
> energy Change
>
> --------------------------------------------------------------------------- ---
> 1 P_Mix/Diag. 0.20E+00 0.6 84.98322286
> 11.8535064541 1.19E+01
> 2 P_Mix/Diag. 0.20E+00 0.6 16.98504822
> 63.5306221831 5.17E+01
> 3 P_Mix/Diag. 0.20E+00 0.6 13.58813812 20.8683323264
> -4.27E+01
> 4 P_Mix/Diag. 0.20E+00 0.5 10.87077420 -1.8395649007
> -2.27E+01
> 5 P_Mix/Diag. 0.20E+00 0.5 8.69771004 -12.7324366141
> -1.09E+01
> 6 P_Mix/Diag. 0.20E+00 0.6 6.96771489 -16.8415530684
> -4.11E+00
> 7 P_Mix/Diag. 0.20E+00 0.5 78.72647555 -17.3670639444
> -5.26E-01
> 8 P_Mix/Diag. 0.20E+00 0.6 21.29616192
> 105.5188849969 1.23E+02
> 9 P_Mix/Diag.
> ...
>
> read more »
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