how to build on AIX power 7
2horns
2ho... at 2horns.com
Wed Jun 15 17:35:12 UTC 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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