how to build on AIX power 7

2horns 2ho... at 2horns.com
Wed Jun 15 19:35:12 CEST 2011


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:wrapper_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. 0.20E+00    0.5    17.03706288        42.4281145366
-6.31E+01
    10 P_Mix/Diag. 0.20E+00    0.6    13.62969542         7.7379497334
-3.47E+01
    11 P_Mix/Diag. 0.20E+00    0.6    10.90306943        -9.9535550895
-1.77E+01
    12 P_Mix/Diag. 0.20E+00    0.5     8.72213732       -17.7053761353
-7.75E+00
    13 P_Mix/Diag. 0.20E+00    0.5     6.52916481       -19.8795424476
-2.17E+00
    14 P_Mix/Diag. 0.20E+00    0.6    78.75084564
-19.5807534241  2.99E-01
    15 P_Mix/Diag. 0.20E+00    0.6    21.42429630
102.9286460615  1.23E+02
    16 P_Mix/Diag. 0.20E+00    0.5    17.13954196        40.5400900095
-6.24E+01
    17 P_Mix/Diag. 0.20E+00    0.5    13.71161137         6.3449658557
-3.42E+01
    18 P_Mix/Diag. 0.20E+00    0.6    10.96837589       -10.9931575609
-1.73E+01
    19 P_Mix/Diag. 0.20E+00    0.5     8.77578270       -18.4896846810
-7.50E+00
    20 P_Mix/Diag. 0.20E+00    0.6     6.40153003       -20.4785175558
-1.99E+00
    21 P_Mix/Diag. 0.20E+00    0.6    78.67721070
-20.1000939614  3.78E-01
    22 P_Mix/Diag. 0.20E+00    0.5    21.47827738
102.9027336088  1.23E+02
    23 P_Mix/Diag. 0.20E+00    0.6    17.18271963        40.4325053919
-6.25E+01
    24 P_Mix/Diag. 0.20E+00    0.5    13.74613780         6.2035064896
-3.42E+01
    25 P_Mix/Diag. 0.20E+00    0.5    10.99595124       -11.1416192747
-1.73E+01
    26 P_Mix/Diag. 0.20E+00    0.6     8.79673082       -18.6308854177
-7.49E+00
    27 P_Mix/Diag. 0.20E+00    0.5     6.54737571       -20.6054534021
-1.97E+00
    28 P_Mix/Diag. 0.20E+00    0.5    78.70175011
-20.1561581613  4.49E-01
    29 P_Mix/Diag. 0.20E+00    0.5    21.47107769
102.4404579487  1.23E+02
    30 P_Mix/Diag. 0.20E+00    0.6    17.17696293        40.1557031335
-6.23E+01
    31 P_Mix/Diag. 0.20E+00    0.6    13.74153839         6.0413871195
-3.41E+01
    32 P_Mix/Diag. 0.20E+00    0.5    10.99228533       -11.2335180983
-1.73E+01
    33 P_Mix/Diag. 0.20E+00    0.6     8.79451845       -18.6803940631
-7.45E+00
    34 P_Mix/Diag. 0.20E+00    0.5     6.41514811       -20.6301917992
-1.95E+00
    35 P_Mix/Diag. 0.20E+00    0.5    78.66634091
-20.2190123777  4.11E-01
    36 P_Mix/Diag. 0.20E+00    0.5    21.48827865
102.7852374710  1.23E+02
    37 P_Mix/Diag. 0.20E+00    0.6    17.19072039        40.3434836434
-6.24E+01
    38 P_Mix/Diag. 0.20E+00    0.6    13.75253772         6.1354623451
-3.42E+01
    39 P_Mix/Diag. 0.20E+00    0.5    11.00106859       -11.1940324707
-1.73E+01
    40 P_Mix/Diag. 0.20E+00    0.5     8.80086148       -18.6715313022
-7.48E+00
    41 P_Mix/Diag. 0.20E+00    0.5     6.54547260       -20.6371780268
-1.97E+00
    42 P_Mix/Diag. 0.20E+00    0.5    78.69776755
-20.1831009603  4.54E-01
    43 P_Mix/Diag. 0.20E+00    0.6    21.47394447
102.4327711045  1.23E+02
    44 P_Mix/Diag. 0.20E+00    0.5    17.17925618        40.1464638813
-6.23E+01
    45 P_Mix/Diag. 0.20E+00    0.5    13.74337264         6.0320253358
-3.41E+01
    46 P_Mix/Diag. 0.20E+00    0.6    10.99375176       -11.2422627852
-1.73E+01
    47 P_Mix/Diag. 0.20E+00    0.5     8.79570578       -18.6881869785
-7.45E+00
    48 P_Mix/Diag. 0.20E+00    0.5     6.42063892       -20.6369193827
-1.95E+00
    49 P_Mix/Diag. 0.20E+00    0.5    78.66711069
-20.2227073254  4.14E-01
    50 P_Mix/Diag. 0.20E+00    0.6    21.48813197
102.7665460227  1.23E+02

  *** SCF run NOT converged ***


  Total electronic density (r-space):         -41.9428746195
-32.9428746195
  Total core charge density (r-space):          8.9999999997
-0.0000000003
  Total charge density (r-space):
-32.9428746198
  Total charge density (g-space):
-32.9428746198

  Overlap energy of the core charge distribution:
0.00001307585172
  Self energy of the core charge distribution:
-38.18562589084292
  Core Hamiltonian energy:
4.28081381193991
  Hartree energy:
162.44253000803258
  Exchange-correlation energy:
-25.77118498231534

  Total energy:
102.76654602266595

  Integrated absolute spin density  :
0.0023172557
  Ideal and single determinant S**2 :
0.750000       0.750000

  Lowest Eigenvalues of the unoccupied subspace spin  1
 -----------------------------------------------------
 WARNING : did not converge in ot_eigensolver
 number of iterations  299  exceeded maximum
 current gradient / target gradient 0.231554963671509316E-03  /
0.100000000000000008E-04
       1.78757732      1.78759809      1.79459601      1.89307730
       1.91873391

  Lowest Eigenvalues of the unoccupied subspace spin  2
 -----------------------------------------------------
 WARNING : did not converge in ot_eigensolver
 number of iterations  299  exceeded maximum
 current gradient / target gradient 0.339723692823713265E-02  /
0.100000000000000008E-04
       1.44276430      1.78755595      1.78764407      1.79460772
       1.89352111

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
102.766546022665949


 
*******************************************************************************
 
*******************************************************************************
 
**
**
 **   ######## #######   #######   ########
########                          **
 **      ##    ##     #  ##     #  ##
##                             **
 **      ##    ##     ## ##     ## ##
##                             **
 **      ##    ##     ## ##     ## ######
##                             **
 **      ##    ##     ## ##     ## ##
##                             **
 **      ##    ##     #  ##     #  ##          ##    T.Chassaing and
J.Hutter **
 **      ##    #######   #######   ##          ##
2005                     **
 
**
**
 **                                                     Calculation
Started.. **
 
*******************************************************************************
 
*******************************************************************************
  Generating initial guess

  nvec
Convergence
 
-----------------------------------------------------------------------------

  17.1621694
9.0968E-02
  17.4303738
1.4228E-01
  17.6096507
1.3911E-01

     6
1.4228E-01

   9.3980780
4.5240E-01
   9.4035495
4.6051E-01
   9.5868432
4.5559E-01

     9
4.6051E-01

   9.3751408
2.4406E-03
   9.3773028
2.7911E-03
   9.5641551
2.3666E-03

    12
2.7911E-03

   9.3729014
2.3887E-04
   9.3758740
1.5237E-04
   9.5624378
1.7956E-04

    15
2.3887E-04

   9.3721704
7.7985E-05
   9.3744173
1.5537E-04
   9.5619341
5.2674E-05

    18
1.5537E-04

   9.3718006
3.9460E-05
   9.3741452
2.9023E-05
   9.5618946
4.1352E-06

    21
3.9460E-05

   9.3716136
1.9957E-05
   9.3740507
1.0077E-05
   9.5618908
4.0120E-07

    23
1.9957E-05

   9.3715949
1.9891E-06
   9.3739474
1.1022E-05
   9.5618906
1.4775E-08

    25
1.1022E-05

   9.3715497
4.8259E-06
   9.3736368
3.3131E-05
   9.5618903
3.6337E-08

    26
3.3131E-05

   9.3713814
1.7959E-05
   9.3727589
9.3664E-05
   9.5618898
4.3698E-08

    27
9.3664E-05

   9.3713712
1.0904E-06
   9.3726826
8.1349E-06
   9.5618854
4.7009E-07

    29
8.1349E-06

  Doing TDDFPT calculation

  nvec
Convergence
 
-----------------------------------------------------------------------------

   9.3869345
2.6225E-06
   9.3870079
1.6698E-06
   9.5750438
3.5215E-09

     6
2.6225E-06


  excited state :   1            9.386935

 alpha:
                    5 ->  6             0.644        0.415
                    5 ->  7             0.765        1.000
 beta:

  excited state :   2            9.387008

 alpha:
                    5 ->  6             0.765        0.585
                    5 ->  7             0.644        1.000
 beta:

  excited state :   3            9.575044

 alpha:
                    5 ->  8             1.000        1.000
 beta:

  TDDFPT : CheckSum  =  0.601514E+00

 
-------------------------------------------------------------------------------
 
-
-
 -                           R E F E R E N C E
S                               -
 
-
-
 
-------------------------------------------------------------------------------

 CP2K version 2.1.397 (Development Version), the CP2K developers group
(2010).
 CP2K is freely available from http://cp2k.berlios.de/ .

 Krack, M.
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG.
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
 CHIMIA, 59 (7-8), 499-503 (2005).
 Ground and excited state density functional calculations with the
 Gaussian and augmented-plane-wave method.
 http://dx.doi.org/10.2533/000942905777676164


 VandeVondele, J; Hutter, J.
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
 An efficient orbital transformation method for electronic structure
 calculations.
 http://dx.doi.org/10.1063/1.1543154


 Hartwigsen, C; Goedecker, S; Hutter, J.
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
 Relativistic separable dual-space Gaussian pseudopotentials from H to
Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M.
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Perdew, JP; Burke, K; Ernzerhof, M.
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
 Generalized gradient approximation made simple.
 http://dx.doi.org/10.1103/PhysRevLett.77.3865


 Goedecker, S; Teter, M; Hutter, J.
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 
-------------------------------------------------------------------------------
 
-
-
 -                                T I M I N
G                                  -
 
-
-
 
-------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME
TOTAL TIME
                                              AVERAGE  MAXIMUM
AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.040
32.720   32.720
 qs_energies_scf                      1  2.0    0.000    0.000
30.390   30.390
 scf_env_do_scf_inner_loop           50  4.0    0.010    0.010
27.620   27.620
 scf_env_do_scf                       1  3.0    0.000    0.000
27.620   27.620
 qs_ks_build_kohn_sham_matrix        50  6.0    0.270    0.270
20.950   20.950
 qs_ks_update_qs_env                 51  5.0    0.000    0.000
20.950   20.950
 qs_vxc_create                       50  7.0    0.010    0.010
14.920   14.920
 xc_vxc_pw_create                    50  8.0    1.030    1.030
14.910   14.910
 xc_rho_set_and_dset_create          51  9.0    0.660    0.660
11.690   11.690
 fft_wrap_pw1pw2                   1075  8.5    0.040    0.040
11.060   11.060
 fft_wrap_pw1pw2_80                 397  9.3    0.490    0.490
9.920    9.920
 xc_functional_eval                  51 10.0    0.100    0.100
8.890    8.890
 pbe_lsd_eval                        50 11.0    8.790    8.790
8.790    8.790
 fft3d_s                           1076 10.5    7.880    7.880
7.890    7.890
 qs_rho_update_rho                   57  5.2    0.010    0.010
7.450    7.450
 calculate_rho_elec                 114  6.2    0.460    0.460
7.440    7.440
 density_rs2pw                      114  7.2    0.000    0.000
6.900    6.900
 integrate_v_rspace                 112  7.1    0.070    0.070
3.940    3.940
 potential_pw2rs                    112  8.1    0.040    0.040
3.870    3.870
 pw_nn_compose_r                    600  9.5    3.090    3.090
3.090    3.090
 scf_post_calculation_gpw             1  3.0    0.010    0.010
2.510    2.510
 make_lumo                            1  4.0    0.000    0.000
2.480    2.480
 ot_eigensolver                       2  5.0    0.000    0.000
2.480    2.480
 cp_dbcsr_multiply_d               8786  7.8    0.040    0.040
2.060    2.060
 tddfpt_calculation                   1  2.0    0.030    0.030
1.970    1.970
 eigensolver                        101  5.0    0.010    0.010
1.940    1.940
 iterative_solver                     2  4.0    0.020    0.020
1.920    1.920
 apply_op                            35  5.0    0.000    0.000
1.760    1.760
 pw_gather_s                        569 10.4    1.710    1.710
1.710    1.710
 p_op_l2                              6  6.0    0.000    0.000
1.690    1.690
 ot_mini                            598  6.0    0.010    0.010
1.250    1.250
 qs_ot_get_derivative               300  7.0    0.000    0.000
1.210    1.210
 pw_axpy                            863  8.3    1.140    1.140
1.140    1.140
 fft_wrap_pw1pw2_30                 226  9.7    0.080    0.080
0.990    0.990
 qs_ot_get_p                        614  6.0    0.020    0.020
0.910    0.910
 kpp1_calc_k_p_p1                     6  7.0    0.080    0.080
0.910    0.910
 pw_copy                            731  8.9    0.850    0.850
0.850    0.850
 pw_scatter_s                       506 10.7    0.830    0.830
0.830    0.830
 pw_poisson_solve                    56  7.1    0.400    0.400
0.720    0.720
 
-------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                 2011-06-08
10:29:32.262
 ***** ** ***  *** **   PROGRAM RAN
ON                                     saba7
 **    ****   ******    PROGRAM RAN
BY                                   gojones
 ***** **    ** ** **   PROGRAM PROCESS
ID                               4784844
  **** **  *******  **  PROGRAM STOPPED IN     /archive5/jlaas/
cp2k_v21/tests/QS



On Jun 14, 9:44 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Hans,
>
> the error message you get has nothing to do with compilation - it is a memory allocation failure.
> Regtests normally employ a very small amount of memory.
> Are you sure it's a plain regtest input file? Or is it an input modified by you?
>
> In any case, without further details (arch file used, input file, compiler version, libraries version)
> it's hopeless to wait any feedback.
>
> Cheers,
> T.
>
> On Jun 14, 2011, at 9:08 PM, 2horns wrote:
>
>
>
>
>
>
>
> > Folks,
>
> > does anybody have any lead on how to build cp2k (v21) on power 7, AIX
> > v6.1?
>
> > I get some weird error messages:
> > ===== Routine Calling Stack =====
>
> >            9 pw_create
> >            8 pw_pool_create_pw
> >            7 density_rs2pw
> >            6 calculate_rho_elec
> >            5 qs_rho_update_rho
> >            4 scf_env_initial_rho_setup
> >            3 init_scf_run
> >            2 qs_energies_scf
> >            1 CP2K
> > CP2K| condition FAILED at line 236
> > CP2K| Abnormal program termination, stopped by process number 0
>
> > The above was for O2.inp from the test suite.
>
> > Thx a bunch,
> > H.
>
> > --
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