[Pw_forum] run error
Sergei Lisenkov
proffess at yandex.ru
Sat Mar 22 11:52:39 CET 2003
Dear Users of PWSCF,
I compiled new code used only efc (Intel) compiler and MKL library without fftw (I think, fftw include in MKL). My make.sys is:
CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL \
# -D"FFTWND_F77_ONE=fftwnd_f77_one" \
# -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \
# -D"FFTW_F77=fftw_f77" \
# -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan"
#
# Fortran compiler:
#
F90 = /opt/intel/compiler70/ia64/bin/efc
#
# fortran options:
# -Vaxlib enables the use of portability libraries (getarg
# and maybe other library calls)
# -W0 disable warnings
# -O3 more aggressive optimization
# -tpp5 Pentium optimization
# -tpp6 Pentium Pro, 2, 3 optimization
# -tpp7 Pentium 4 optimization
#
FFLAGS =-Vaxlib -O2 -tpp2
F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
#
# This is needed to tell the compiler where modules are
# use this for version < 7
# MODULEFLAG= -cl,./intel.pcl
# use this for version = 7
MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
#
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-4
I tried to run my example, but I got error:
22 C tau( 22) = ( -0.2368864 0.1020556 -0.3899698 )
23 C tau( 23) = ( 0.1072933 -0.2475205 -0.1099915 )
24 C tau( 24) = ( -0.2368864 0.1020556 0.3899698 )
25 C tau( 25) = ( 0.0612651 0.2356167 0.2169673 )
26 C tau( 26) = ( -0.2829146 -0.1139594 -0.2829940 )
27 C tau( 27) = ( 0.0612651 0.2356167 -0.2169673 )
28 C tau( 28) = ( -0.2829146 -0.1139594 0.2829940 )
29 C tau( 29) = ( -0.0612651 0.2356167 0.2169673 )
30 C tau( 30) = ( 0.2829146 -0.1139594 -0.2829940 )
31 C tau( 31) = ( -0.0612651 0.2356167 -0.2169673 )
32 C tau( 32) = ( 0.2829146 -0.1139594 0.2829940 )
33 C tau( 33) = ( -0.0612651 -0.2356167 0.2169673 )
34 C tau( 34) = ( 0.2829146 0.1139594 -0.2829940 )
35 C tau( 35) = ( -0.0612651 -0.2356167 -0.2169673 )
36 C tau( 36) = ( 0.2829146 0.1139594 0.2829940 )
37 C tau( 37) = ( 0.0612651 -0.2356167 0.2169673 )
38 C tau( 38) = ( -0.2829146 0.1139594 -0.2829940 )
39 C tau( 39) = ( 0.0612651 -0.2356167 -0.2169673 )
40 C tau( 40) = ( -0.2829146 0.1139594 0.2829940 )
41 C tau( 41) = ( 0.0942784 0.1209430 0.2379975 )
42 C tau( 42) = ( -0.2499013 -0.2286331 -0.2619639 )
43 C tau( 43) = ( 0.0942784 0.1209430 -0.2379975 )
44 C tau( 44) = ( -0.2499013 -0.2286331 0.2619639 )
45 C tau( 45) = ( -0.0942784 0.1209430 0.2379975 )
46 C tau( 46) = ( 0.2499013 -0.2286331 -0.2619639 )
47 C tau( 47) = ( -0.0942784 0.1209430 -0.2379975 )
48 C tau( 48) = ( 0.2499013 -0.2286331 0.2619639 )
49 C tau( 49) = ( -0.0942784 -0.1209430 0.2379975 )
50 C tau( 50) = ( 0.2499013 0.2286331 -0.2619639 )
51 C tau( 51) = ( -0.0942784 -0.1209430 -0.2379975 )
52 C tau( 52) = ( 0.2499013 0.2286331 0.2619639 )
53 C tau( 53) = ( 0.0942784 -0.1209430 0.2379975 )
54 C tau( 54) = ( -0.2499013 0.2286331 -0.2619639 )
55 C tau( 55) = ( 0.0942784 -0.1209430 -0.2379975 )
56 C tau( 56) = ( -0.2499013 0.2286331 0.2619639 )
57 C tau( 57) = ( 0.0000000 0.0558687 0.2599799 )
58 C tau( 58) = ( 0.3441797 -0.2937074 -0.2399814 )
59 C tau( 59) = ( 0.0000000 0.0558687 -0.2599799 )
60 C tau( 60) = ( 0.3441797 -0.2937074 0.2399814 )
61 C tau( 61) = ( 0.0000000 -0.0558687 0.2599799 )
62 C tau( 62) = ( 0.3441797 0.2937074 -0.2399814 )
63 C tau( 63) = ( 0.0000000 -0.0558687 -0.2599799 )
64 C tau( 64) = ( 0.3441797 0.2937074 0.2399814 )
65 C tau( 65) = ( 0.1927629 0.0629316 0.2179990 )
66 C tau( 66) = ( -0.1514169 -0.2866445 -0.2819623 )
67 C tau( 67) = ( 0.1927629 0.0629316 -0.2179990 )
68 C tau( 68) = ( -0.1514169 -0.2866445 0.2819623 )
69 C tau( 69) = ( -0.1927629 0.0629316 0.2179990 )
70 C tau( 70) = ( 0.1514169 -0.2866445 -0.2819623 )
71 C tau( 71) = ( -0.1927629 0.0629316 -0.2179990 )
72 C tau( 72) = ( 0.1514169 -0.2866445 0.2819623 )
73 C tau( 73) = ( -0.1927629 -0.0629316 0.2179990 )
74 C tau( 74) = ( 0.1514169 0.2866445 -0.2819623 )
75 C tau( 75) = ( -0.1927629 -0.0629316 -0.2179990 )
76 C tau( 76) = ( 0.1514169 0.2866445 0.2819623 )
77 C tau( 77) = ( 0.1927629 -0.0629316 0.2179990 )
78 C tau( 78) = ( -0.1514169 0.2866445 -0.2819623 )
79 C tau( 79) = ( 0.1927629 -0.0629316 -0.2179990 )
80 C tau( 80) = ( -0.1514169 0.2866445 0.2819623 )
81 C tau( 81) = ( 0.2141104 0.0965005 0.0980083 )
82 C tau( 82) = ( -0.1300693 -0.2530757 -0.4019530 )
83 C tau( 83) = ( 0.2141104 0.0965005 -0.0980083 )
84 C tau( 84) = ( -0.1300693 -0.2530757 0.4019530 )
85 C tau( 85) = ( -0.2141104 0.0965005 0.0980083 )
86 C tau( 86) = ( 0.1300693 -0.2530757 -0.4019530 )
87 C tau( 87) = ( -0.2141104 0.0965005 -0.0980083 )
88 C tau( 88) = ( 0.1300693 -0.2530757 0.4019530 )
89 C tau( 89) = ( -0.2141104 -0.0965005 0.0980083 )
90 C tau( 90) = ( 0.1300693 0.2530757 -0.4019530 )
91 C tau( 91) = ( -0.2141104 -0.0965005 -0.0980083 )
92 C tau( 92) = ( 0.1300693 0.2530757 0.4019530 )
93 C tau( 93) = ( 0.2141104 -0.0965005 0.0980083 )
94 C tau( 94) = ( -0.1300693 0.2530757 -0.4019530 )
95 C tau( 95) = ( 0.2141104 -0.0965005 -0.0980083 )
96 C tau( 96) = ( -0.1300693 0.2530757 0.4019530 )
97 C tau( 97) = ( 0.2801371 0.0000000 0.0610270 )
98 C tau( 98) = ( -0.0640427 0.3495761 -0.4389343 )
99 C tau( 99) = ( 0.2801371 0.0000000 -0.0610270 )
100 C tau(100) = ( -0.0640427 0.3495761 0.4389343 )
101 C tau(101) = ( -0.2801371 0.0000000 0.0610270 )
102 C tau(102) = ( 0.0640427 0.3495761 -0.4389343 )
103 C tau(103) = ( -0.2801371 0.0000000 -0.0610270 )
104 C tau(104) = ( 0.0640427 0.3495761 0.4389343 )
105 C tau(105) = ( 0.1176893 0.1391162 0.0580114 )
106 C tau(106) = ( -0.2264904 -0.2104599 -0.4419499 )
107 C tau(107) = ( 0.1176893 0.1391162 -0.0580114 )
108 C tau(108) = ( -0.2264904 -0.2104599 0.4419499 )
109 C tau(109) = ( -0.1176893 0.1391162 0.0580114 )
110 C tau(110) = ( 0.2264904 -0.2104599 -0.4419499 )
111 C tau(111) = ( -0.1176893 0.1391162 -0.0580114 )
112 C tau(112) = ( 0.2264904 -0.2104599 0.4419499 )
113 C tau(113) = ( -0.1176893 -0.1391162 0.0580114 )
114 C tau(114) = ( 0.2264904 0.2104599 -0.4419499 )
115 C tau(115) = ( -0.1176893 -0.1391162 -0.0580114 )
116 C tau(116) = ( 0.2264904 0.2104599 0.4419499 )
117 C tau(117) = ( 0.1176893 -0.1391162 0.0580114 )
118 C tau(118) = ( -0.2264904 0.2104599 -0.4419499 )
119 C tau(119) = ( 0.1176893 -0.1391162 -0.0580114 )
120 C tau(120) = ( -0.2264904 0.2104599 0.4419499 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 C tau( 1) = ( 0.0626142 0.5075147 0.0879748 )
2 C tau( 2) = ( -0.2815655 0.0000000 -0.6271752 )
3 C tau( 3) = ( 0.0626142 0.5075147 -0.0879748 )
4 C tau( 4) = ( -0.2815655 0.0000000 0.6271752 )
5 C tau( 5) = ( -0.0626142 0.5075147 0.0879748 )
6 C tau( 6) = ( 0.2815655 0.0000000 -0.6271752 )
7 C tau( 7) = ( -0.0626142 0.5075147 -0.0879748 )
8 C tau( 8) = ( 0.2815655 0.0000000 0.6271752 )
9 C tau( 9) = ( 0.1072933 0.3593504 0.1573330 )
10 C tau( 10) = ( -0.2368864 -0.1481643 -0.5578170 )
11 C tau( 11) = ( 0.1072933 0.3593504 -0.1573330 )
12 C tau( 12) = ( -0.2368864 -0.1481643 0.5578170 )
13 C tau( 13) = ( -0.1072933 0.3593504 0.1573330 )
14 C tau( 14) = ( 0.2368864 -0.1481643 -0.5578170 )
15 C tau( 15) = ( -0.1072933 0.3593504 -0.1573330 )
16 C tau( 16) = ( 0.2368864 -0.1481643 0.5578170 )
17 C tau( 17) = ( -0.1072933 -0.3593504 0.1573330 )
18 C tau( 18) = ( 0.2368864 0.1481643 -0.5578170 )
19 C tau( 19) = ( -0.1072933 -0.3593504 -0.1573330 )
20 C tau( 20) = ( 0.2368864 0.1481643 0.5578170 )
21 C tau( 21) = ( 0.1072933 -0.3593504 0.1573330 )
22 C tau( 22) = ( -0.2368864 0.1481643 -0.5578170 )
23 C tau( 23) = ( 0.1072933 -0.3593504 -0.1573330 )
24 C tau( 24) = ( -0.2368864 0.1481643 0.5578170 )
25 C tau( 25) = ( 0.0612651 0.3420684 0.3103524 )
26 C tau( 26) = ( -0.2829146 -0.1654463 -0.4047976 )
27 C tau( 27) = ( 0.0612651 0.3420684 -0.3103524 )
28 C tau( 28) = ( -0.2829146 -0.1654463 0.4047976 )
29 C tau( 29) = ( -0.0612651 0.3420684 0.3103524 )
30 C tau( 30) = ( 0.2829146 -0.1654463 -0.4047976 )
31 C tau( 31) = ( -0.0612651 0.3420684 -0.3103524 )
32 C tau( 32) = ( 0.2829146 -0.1654463 0.4047976 )
33 C tau( 33) = ( -0.0612651 -0.3420684 0.3103524 )
34 C tau( 34) = ( 0.2829146 0.1654463 -0.4047976 )
35 C tau( 35) = ( -0.0612651 -0.3420684 -0.3103524 )
36 C tau( 36) = ( 0.2829146 0.1654463 0.4047976 )
37 C tau( 37) = ( 0.0612651 -0.3420684 0.3103524 )
38 C tau( 38) = ( -0.2829146 0.1654463 -0.4047976 )
39 C tau( 39) = ( 0.0612651 -0.3420684 -0.3103524 )
40 C tau( 40) = ( -0.2829146 0.1654463 0.4047976 )
41 C tau( 41) = ( 0.0942784 0.1755851 0.3404341 )
42 C tau( 42) = ( -0.2499013 -0.3319296 -0.3747159 )
43 C tau( 43) = ( 0.0942784 0.1755851 -0.3404341 )
44 C tau( 44) = ( -0.2499013 -0.3319296 0.3747159 )
45 C tau( 45) = ( -0.0942784 0.1755851 0.3404341 )
46 C tau( 46) = ( 0.2499013 -0.3319296 -0.3747159 )
47 C tau( 47) = ( -0.0942784 0.1755851 -0.3404341 )
48 C tau( 48) = ( 0.2499013 -0.3319296 0.3747159 )
49 C tau( 49) = ( -0.0942784 -0.1755851 0.3404341 )
50 C tau( 50) = ( 0.2499013 0.3319296 -0.3747159 )
51 C tau( 51) = ( -0.0942784 -0.1755851 -0.3404341 )
52 C tau( 52) = ( 0.2499013 0.3319296 0.3747159 )
53 C tau( 53) = ( 0.0942784 -0.1755851 0.3404341 )
54 C tau( 54) = ( -0.2499013 0.3319296 -0.3747159 )
55 C tau( 55) = ( 0.0942784 -0.1755851 -0.3404341 )
56 C tau( 56) = ( -0.2499013 0.3319296 0.3747159 )
57 C tau( 57) = ( 0.0000000 0.0811102 0.3718780 )
58 C tau( 58) = ( 0.3441797 -0.4264045 -0.3432720 )
59 C tau( 59) = ( 0.0000000 0.0811102 -0.3718780 )
60 C tau( 60) = ( 0.3441797 -0.4264045 0.3432720 )
61 C tau( 61) = ( 0.0000000 -0.0811102 0.3718780 )
62 C tau( 62) = ( 0.3441797 0.4264045 -0.3432720 )
63 C tau( 63) = ( 0.0000000 -0.0811102 -0.3718780 )
64 C tau( 64) = ( 0.3441797 0.4264045 0.3432720 )
65 C tau( 65) = ( 0.1927629 0.0913642 0.3118281 )
66 C tau( 66) = ( -0.1514169 -0.4161505 -0.4033219 )
67 C tau( 67) = ( 0.1927629 0.0913642 -0.3118281 )
68 C tau( 68) = ( -0.1514169 -0.4161505 0.4033219 )
69 C tau( 69) = ( -0.1927629 0.0913642 0.3118281 )
70 C tau( 70) = ( 0.1514169 -0.4161505 -0.4033219 )
71 C tau( 71) = ( -0.1927629 0.0913642 -0.3118281 )
72 C tau( 72) = ( 0.1514169 -0.4161505 0.4033219 )
73 C tau( 73) = ( -0.1927629 -0.0913642 0.3118281 )
74 C tau( 74) = ( 0.1514169 0.4161505 -0.4033219 )
75 C tau( 75) = ( -0.1927629 -0.0913642 -0.3118281 )
76 C tau( 76) = ( 0.1514169 0.4161505 0.4033219 )
77 C tau( 77) = ( 0.1927629 -0.0913642 0.3118281 )
78 C tau( 78) = ( -0.1514169 0.4161505 -0.4033219 )
79 C tau( 79) = ( 0.1927629 -0.0913642 -0.3118281 )
80 C tau( 80) = ( -0.1514169 0.4161505 0.4033219 )
81 C tau( 81) = ( 0.2141104 0.1400994 0.1401921 )
82 C tau( 82) = ( -0.1300693 -0.3674153 -0.5749579 )
83 C tau( 83) = ( 0.2141104 0.1400994 -0.1401921 )
84 C tau( 84) = ( -0.1300693 -0.3674153 0.5749579 )
85 C tau( 85) = ( -0.2141104 0.1400994 0.1401921 )
86 C tau( 86) = ( 0.1300693 -0.3674153 -0.5749579 )
87 C tau( 87) = ( -0.2141104 0.1400994 -0.1401921 )
88 C tau( 88) = ( 0.1300693 -0.3674153 0.5749579 )
89 C tau( 89) = ( -0.2141104 -0.1400994 0.1401921 )
90 C tau( 90) = ( 0.1300693 0.3674153 -0.5749579 )
91 C tau( 91) = ( -0.2141104 -0.1400994 -0.1401921 )
92 C tau( 92) = ( 0.1300693 0.3674153 0.5749579 )
93 C tau( 93) = ( 0.2141104 -0.1400994 0.1401921 )
94 C tau( 94) = ( -0.1300693 0.3674153 -0.5749579 )
95 C tau( 95) = ( 0.2141104 -0.1400994 -0.1401921 )
96 C tau( 96) = ( -0.1300693 0.3674153 0.5749579 )
97 C tau( 97) = ( 0.2801371 0.0000000 0.0872937 )
98 C tau( 98) = ( -0.0640427 0.5075147 -0.6278562 )
99 C tau( 99) = ( 0.2801371 0.0000000 -0.0872937 )
** C tau(100) = ( -0.0640427 0.5075147 0.6278562 )
** C tau(101) = ( -0.2801371 0.0000000 0.0872937 )
** C tau(102) = ( 0.0640427 0.5075147 -0.6278562 )
** C tau(103) = ( -0.2801371 0.0000000 -0.0872937 )
** C tau(104) = ( 0.0640427 0.5075147 0.6278562 )
** C tau(105) = ( 0.1176893 0.2019690 0.0829801 )
** C tau(106) = ( -0.2264904 -0.3055457 -0.6321698 )
** C tau(107) = ( 0.1176893 0.2019690 -0.0829801 )
** C tau(108) = ( -0.2264904 -0.3055457 0.6321698 )
** C tau(109) = ( -0.1176893 0.2019690 0.0829801 )
** C tau(110) = ( 0.2264904 -0.3055457 -0.6321698 )
** C tau(111) = ( -0.1176893 0.2019690 -0.0829801 )
** C tau(112) = ( 0.2264904 -0.3055457 0.6321698 )
** C tau(113) = ( -0.1176893 -0.2019690 0.0829801 )
** C tau(114) = ( 0.2264904 0.3055457 -0.6321698 )
** C tau(115) = ( -0.1176893 -0.2019690 -0.0829801 )
** C tau(116) = ( 0.2264904 0.3055457 0.6321698 )
** C tau(117) = ( 0.1176893 -0.2019690 0.0829801 )
** C tau(118) = ( -0.2264904 0.3055457 -0.6321698 )
** C tau(119) = ( 0.1176893 -0.2019690 -0.0829801 )
** C tau(120) = ( -0.2264904 0.3055457 0.6321698 )
number of k points= 1 gaussian broad. (ryd)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 2068.2789 ( 189851 G-vectors) FFT grid: ( 96, 64, 64)
G cutoff = 2010.8267 ( 181839 G-vectors) smooth grid: ( 90, 64, 64)
nbndx = 1152 nbnd = 288 natomwfc = 480 npwx = 22777
nelec = 480.00 nkb = 120 ngl = 189851
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cft_3 : error # 1
machine-specific routine not available
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
FORTRAN STOP 2
What does it mean? Is I need in fftw library from www.fftw.org?
Thank you,
Best wishes,
Sergey
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