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Bad installation
Date: 2006/05/05 06:34
Name: Pavel B Sorokin

Dear Dr.Ozaki,

Recently I've succesfully installed OpenMX 3.0 on PowerPC64 under Linux

I have used following makefile:
CC = mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2
LIB = -L/home/psorokin/PWSCF/lib/lib/ -lfftw -L/opt/intel/mkl/8.0.1/lib/64 -lmkl_lapack -lmkl_ipf -lguide -L/usr/lib -lpthread

(I removed -static because in the end of installation I have got message ": warning: Using 'gethostbyname' in statically linked applications requires at runtime the shared libraries from the glibc version used for linking")

During the installation I've got following warning messages:

Poisson.c(165): warning #188: enumerated type mixed with another type
p = fftw_create_plan(Ng3, sgn3, FFTW_ESTIMATE);
^

Poisson.c(210): warning #188: enumerated type mixed with another type
p = fftw_create_plan(Ng2, sgn2, FFTW_ESTIMATE);
^

Poisson.c(392): warning #188: enumerated type mixed with another type
p = fftw_create_plan(Ng1, sgn1, FFTW_ESTIMATE);

....
mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -c Memory_Leak_test.c
Memory_Leak_test.c(311): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
^

Memory_Leak_test.c(311): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
^

Memory_Leak_test.c(321): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
^

Memory_Leak_test.c(321): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
....
mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_Allocate.o TRAN_Allocate.c
TRAN_Allocate.c(63): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum, WhatSpecies, Spe_Total_CNO, &NUM_c, MP);
^

TRAN_Allocate.c(130): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &num[iside], MP);
^

mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_DFT.o TRAN_DFT.c
TRAN_DFT.c(264): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum, WhatSpecies, Spe_Total_CNO, &NUM_c, MP);
^

TRAN_DFT.c(628): warning #181: argument is incompatible with corresponding format string conversion
printf("\n\ninternal error myid=%d itot=%d itotv=%d\n",myid,itot,itotv);
^

mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_DFT_Dosout.o TRAN_DFT_Dosout.c
TRAN_DFT_Dosout.c(266): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum, WhatSpecies, Spe_Total_CNO, &NUM_c, MP);
^
mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_Apply_Bias2e.o TRAN_Apply_Bias2e.c
mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_FFT_interpolation3c.o TRAN_FFT_interpolation3c.c
TRAN_FFT_interpolation3c.c(117): warning #188: enumerated type mixed with another type
p = fftw_create_plan(n_in, isign, FFTW_ESTIMATE); ^
....
mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_Set_SurfOverlap.o TRAN_Set_SurfOverlap.c
TRAN_Set_SurfOverlap.c(92): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP);
....
mpicc -O3 -I/usr/local/include -I/home/psorokin/PWSCF/lib/lib -Dfftw2 -g -c -o TRAN_Poisson.o TRAN_Poisson.c
TRAN_Poisson.c(192): warning #188: enumerated type mixed with another type
p = fftw_create_plan(Ngrid1,1,FFTW_ESTIMATE);
^

TRAN_Poisson.c(352): warning #188: enumerated type mixed with another type
p = fftw_create_plan(Ngrid1, -1, FFTW_ESTIMATE);
^
....

Tests of single molecule are going OK (C60, Methane) but bulk systems are completely wrong. For example I've tried to calculate test Graphite4.dat and I have got following information in the .out file

SCF= 1 NormRD= 1.000000000000 Uele= -8.328209977201
SCF= 2 NormRD= 117.247525494711 Uele= -23.121324302311
SCF= 3 NormRD= 107.246122926548 Uele= -23.121589710989
SCF= 4 NormRD= 103.905041745283 Uele= -23.121879479340
SCF= 5 NormRD= 116.715932046592 Uele= -23.122019168185
SCF= 6 NormRD= 108.960353300060 Uele= -23.124728744952
SCF= 7 NormRD= 102.860518575906 Uele= -23.371884898502
SCF= 8 NormRD= 117.662243091909 Uele= -23.344695536405
SCF= 9 NormRD= 104.364852470941 Uele= -23.291968454703
SCF= 10 NormRD= 96.647623466883 Uele= -23.417213693021
SCF= 11 NormRD= 112.334841260325 Uele= -23.366815994198
SCF= 12 NormRD= 107.092488187564 Uele= -23.371461317446
SCF= 13 NormRD= 89.885821607466 Uele= -23.396662225910
SCF= 14 NormRD= 105.051658839603 Uele= -23.353857776312
SCF= 15 NormRD= 88.165454644081 Uele= -23.371804548403
SCF= 16 NormRD= 112.627153454693 Uele= -23.403992308777
SCF= 17 NormRD= 82.298342135892 Uele= -23.371752844883
SCF= 18 NormRD= 69.197719490241 Uele= -23.477924594956
SCF= 19 NormRD= 105.636044706137 Uele= -23.373022227007
SCF= 20 NormRD= 76.682938030309 Uele= -23.387330972539
SCF= 21 NormRD= 80.379543761741 Uele= -23.378902892004
SCF= 22 NormRD= 74.311077301857 Uele= -23.363916230924
SCF= 23 NormRD= 99.971758253256 Uele= -23.337197778518
SCF= 24 NormRD= 77.539644106360 Uele= -23.287369298433
SCF= 25 NormRD= 86.234118885942 Uele= -23.245501909169
SCF= 26 NormRD= 96.407086676516 Uele= -23.223952201508
SCF= 27 NormRD= 86.972621298055 Uele= -23.284498911699
SCF= 28 NormRD= 72.538401693290 Uele= -23.302578606646
SCF= 29 NormRD= 82.343612335315 Uele= -23.300886472078
SCF= 30 NormRD= 0.000000000000 Uele= -23.250771118979

I thought that problem with fftw2.1.5 library, so I've installed fftw3.1.1 and I’ve changed my makefile:

CC = mpicc -O3 -I/usr/local/include -I$(HOME)/include -I/opt/intel/mkl/8.0.1/include
LIB = -L$(HOME)/lib -lfftw3 -L/opt/intel/mkl/8.0.1/lib/64 -lmkl_lapack -lmkl_ipf -lguide -L/usr/lib -lpthread

During this installation I've got following warnings:

mpicc -O3 -I/usr/local/include -I/nethome/psorokin/include -I/opt/intel/mkl/8.0.1/include -c Memory_Leak_test.c
Memory_Leak_test.c(311): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
^

Memory_Leak_test.c(311): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
^

Memory_Leak_test.c(321): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
^

Memory_Leak_test.c(321): warning #181: argument is incompatible with corresponding format string conversion
MD_iter,Used_CPU,(long int)(Used_VSZ),(long int)(Used_RSS));
....
mpicc -O3 -I/usr/local/include -I/nethome/psorokin/include -I/opt/intel/mkl/8.0.1/include -g -c -o TRAN_Allocate.o TRAN_Allocate.c
TRAN_Allocate.c(63): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum, WhatSpecies, Spe_Total_CNO, &NUM_c, MP);
^

TRAN_Allocate.c(130): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &num[iside], MP);
^

mpicc -O3 -I/usr/local/include -I/nethome/psorokin/include -I/opt/intel/mkl/8.0.1/include -g -c -o TRAN_DFT.o TRAN_DFT.c
TRAN_DFT.c(264): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum, WhatSpecies, Spe_Total_CNO, &NUM_c, MP);
^

TRAN_DFT.c(628): warning #181: argument is incompatible with corresponding format string conversion
printf("\n\ninternal error myid=%d itot=%d itotv=%d\n",myid,itot,itotv);
^

mpicc -O3 -I/usr/local/include -I/nethome/psorokin/include -I/opt/intel/mkl/8.0.1/include -g -c -o TRAN_DFT_Dosout.o TRAN_DFT_Dosout.c
TRAN_DFT_Dosout.c(266): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum, WhatSpecies, Spe_Total_CNO, &NUM_c, MP);
....
mpicc -O3 -I/usr/local/include -I/nethome/psorokin/include -I/opt/intel/mkl/8.0.1/include -g -c -o TRAN_Set_SurfOverlap.o TRAN_Set_SurfOverlap.c
TRAN_Set_SurfOverlap.c(92): warning #592: variable "MP" is used before its value is set
TRAN_Set_MP(0, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP);

But, unfortunately Graphite4.out is bad again:

SCF= 1 NormRD= 1.000000000000 Uele= -8.328209977201
SCF= 2 NormRD= 117.247526383789 Uele= -23.121324302311
SCF= 3 NormRD= 107.246120911022 Uele= -23.121589710921
SCF= 4 NormRD= 103.904570651599 Uele= -23.121879479595
SCF= 5 NormRD= 116.715710755965 Uele= -23.122019171564
SCF= 6 NormRD= 108.955617961415 Uele= -23.124728740528
SCF= 7 NormRD= 96.090023771147 Uele= -23.372116307880
SCF= 8 NormRD= 107.591942163510 Uele= -23.332020324686
SCF= 9 NormRD= 92.518581360667 Uele= -23.310118220260
SCF= 10 NormRD= 123.852188238046 Uele= -23.348691990214
SCF= 11 NormRD= 89.934568029114 Uele= -23.327653433568
SCF= 12 NormRD= 91.342384668563 Uele= -23.276789211650
SCF= 13 NormRD= 93.796245975876 Uele= -23.355185611956
SCF= 14 NormRD= 83.351900887817 Uele= -23.349383982593
SCF= 15 NormRD= 107.317719085466 Uele= -23.423890881401
SCF= 16 NormRD= 94.744896332886 Uele= -23.486502056753
SCF= 17 NormRD= 84.870763071192 Uele= -23.505522707202
SCF= 18 NormRD= 87.341705119117 Uele= -23.495013505268
SCF= 19 NormRD= 98.038362305521 Uele= -23.535335873553
SCF= 20 NormRD= 84.517777433084 Uele= -23.530797339268
SCF= 21 NormRD= 89.420100353428 Uele= -23.539391309593
SCF= 22 NormRD= 99.125838959716 Uele= -23.550268004055
SCF= 23 NormRD= 99.093634499054 Uele= -23.581898546389
SCF= 24 NormRD= 75.145103427485 Uele= -23.576647625233
SCF= 25 NormRD= 69.813281079911 Uele= -23.683503085430
SCF= 26 NormRD= 75.495254871876 Uele= -23.696382201013
SCF= 27 NormRD= 102.410666061286 Uele= -23.610905051588
SCF= 28 NormRD= 92.601819769462 Uele= -23.651617588352
SCF= 29 NormRD= 83.086281349135 Uele= -23.657035807534
SCF= 30 NormRD= 0.000000000000 Uele= -23.599782551611

Please help me!

メンテ
Page: [1]

Re: Bad installation ( No.1 )
Date: 2006/05/08 22:25
Name: T.Ozaki

Hi,

Your "SCF= 1 NormRD= 1.000000000000 Uele= -8.328209977201"
suggests that the first SCF was successful.
I guess that there is a possible bug in the mixing
routine or some grid operation routines.
Please let me know what happens when you calculate other bulk
systems.

Thank you for your cooperation in advance.

Regards,

TO
メンテ
Re: Bad installation ( No.2 )
Date: 2006/05/09 01:35
Name: Pavel B Sorokin

Dear Dr.Ozaki,

Thank you for your help.

I have the same situation with other systems:

Crys-MnO_LDA+U (detailed report)

Welcome to OpenMX Ver. 3.0
<...>
*******************************************************
Truncation and setting of grids
*******************************************************

<truncation> Logically truncation of the whole system
TFNAN= 176 Average FNAN= 44.00000
TSNAN= 0 Average SNAN= 0.00000
<logical truncation> myid= 0 CpyCell= 1 ct_AN= 1 FNAN SNAN 49 0
<logical truncation> myid= 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 49 0
<logical truncation> myid= 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 38 0
<logical truncation> myid= 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 40 0
TFNAN= 270 Average FNAN= 67.50000
TSNAN= 0 Average SNAN= 0.00000
<logical truncation> myid= 0 CpyCell= 2 ct_AN= 1 FNAN SNAN 79 0
<logical truncation> myid= 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 80 0
<logical truncation> myid= 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 55 0
<logical truncation> myid= 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 56 0
TFNAN= 270 Average FNAN= 67.50000
TSNAN= 0 Average SNAN= 0.00000
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 1 FNAN SNAN 79 0
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 80 0
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 55 0
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 56 0
TFNAN= 270 Average FNAN= 67.50000
TSNAN= 0 Average SNAN= 0.00000
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 1 FNAN SNAN 79 0
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 80 0
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 55 0
<logical truncation> myid= 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 56 0
<Check_System> The system is bulk
lattice vectors (bohr)
A = 8.381000000000, 4.190500000000, 4.190500000000
B = 4.190500000000, 8.381000000000, 4.190500000000
C = 4.190500000000, 4.190500000000, 8.381000000000
reciprocal lattice vectors (bohr^-1)
RA = 1.124540980882, -0.374846993627, -0.374846993627
RB = -0.374846993627, 1.124540980882, -0.374846993627
RB = -0.374846993627, -0.374846993627, 1.124540980882
Trial cutoff energies (a,b,c) = 98.919 (16), 98.919 (16), 98.919 (16)
Trial cutoff energies (a,b,c) = 395.677 (32), 395.677 (32), 395.677 (32)
UCell_Box: Cutoff=395.676916(32) 395.676916(32) 395.676916(32)
UCell_Box: (tuned) Cutoff=154.561295(20) 154.561295(20) 154.561295(20)
Required cutoff energy (Ryd) for 3D-grids = 140.0000
Used cutoff energy (Ryd) for 3D-grids = 154.5613, 154.5613, 154.5613
Num. of grids of a-, b-, and c-axes = 20, 20, 20
Cell_Volume = 294.345585170500 (Bohr^3)
GridVol = 0.036793198146 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.419050000000, 0.209525000000, 0.209525000000
gtv_b = 0.209525000000, 0.419050000000, 0.209525000000
gtv_c = 0.209525000000, 0.209525000000, 0.419050000000
|gtv_a| = 0.513229338357
|gtv_b| = 0.513229338357
|gtv_c| = 0.513229338357
Num. of grids overlapping with atom 1 = 18959
Num. of grids overlapping with atom 2 = 18909
Num. of grids overlapping with atom 3 = 10364
Num. of grids overlapping with atom 4 = 10364

*******************************************************
SCF calculation at MD = 1
*******************************************************

<MD= 1> Calculation of the overlap matrix
<MD= 1> Calculation of the nonlocal matrix
<MD= 1> Calculation of the VNA projector matrix

******************* MD= 1 SCF= 1 *******************
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.250000 0.250000
KGrids2: -0.250000 0.250000
KGrids3: -0.250000 0.250000
<Band_DFT> Eigen, time=0.017842
<Band_DFT> DM, time=0.475579
Atom 1 MulP 6.7833 7.5803 sum 14.3636 diff -0.7970
Atom 2 MulP 6.7084 6.5896 sum 13.2980 diff 0.1187
Atom 3 MulP 2.5011 2.5854 sum 5.0865 diff -0.0843
Atom 4 MulP 3.0072 2.2447 sum 5.2519 diff 0.7625
<DFT> Total spin S = -0.000000000000
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele = -33.709596885767 dUele = 43.709596885767
<DFT> NormRD = 1.000000000000 Criterion = 0.000000000100

******************* MD= 1 SCF= 2 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.250000 0.250000
KGrids2: -0.250000 0.250000
KGrids3: -0.250000 0.250000
<Band_DFT> Eigen, time=0.011660
<Band_DFT> DM, time=0.039799
Atom 1 MulP 6.8340 6.6162 sum 13.4502 diff 0.2178
Atom 2 MulP 7.0495 7.4334 sum 14.4829 diff -0.3838
Atom 3 MulP 2.5434 2.7678 sum 5.3112 diff -0.2243
Atom 4 MulP 2.5730 2.1827 sum 4.7557 diff 0.3904
<DFT> Total spin S = -0.000000000000
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele = -53.537449587839 dUele = 19.827852702072
<DFT> NormRD = 47.227448382576 Criterion = 0.000000000100

<...>

******************* MD= 1 SCF=198 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.250000 0.250000
KGrids2: -0.250000 0.250000
KGrids3: -0.250000 0.250000
<Band_DFT> Eigen, time=0.011587
<Band_DFT> DM, time=0.039662
Atom 1 MulP 7.3317 6.3426 sum 13.6743 diff 0.9892
Atom 2 MulP 6.9278 7.9225 sum 14.8503 diff -0.9947
Atom 3 MulP 2.0033 2.3253 sum 4.3286 diff -0.3220
Atom 4 MulP 2.7372 2.4096 sum 5.1468 diff 0.3276
<DFT> Total spin S = 0.000000000000
<DFT> Mixing_weight= 0.200000000000
<DFT> Uele = -48.944556032896 dUele = 0.061125626628
<DFT> NormRD = 40.320871430170 Criterion = 0.000000000100

******************* MD= 1 SCF=199 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.250000 0.250000
KGrids2: -0.250000 0.250000
KGrids3: -0.250000 0.250000
<Band_DFT> Eigen, time=0.011618
<Band_DFT> DM, time=0.039665
Atom 1 MulP 6.9330 7.0086 sum 13.9416 diff -0.0756
Atom 2 MulP 6.5236 7.2012 sum 13.7248 diff -0.6776
Atom 3 MulP 2.8693 2.5529 sum 5.4222 diff 0.3165
Atom 4 MulP 2.6741 2.2374 sum 4.9115 diff 0.4367
<DFT> Total spin S = 0.000000000000
<DFT> Mixing_weight= 0.200000000000
<DFT> Uele = -48.979254771641 dUele = 0.034698738745
<DFT> NormRD = 29.690475257400 Criterion = 0.000000000100

******************* MD= 1 SCF=200 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc..
<Band> Eigenvalue problem...
KGrids1: -0.250000 0.250000
KGrids2: -0.250000 0.250000
KGrids3: -0.250000 0.250000
<Band_DFT> Eigen, time=0.011604
<Band_DFT> DM, time=0.039747
Atom 1 MulP 7.2084 7.9341 sum 15.1425 diff -0.7257
Atom 2 MulP 6.8508 6.4042 sum 13.2550 diff 0.4466
Atom 3 MulP 2.4191 2.5774 sum 4.9966 diff -0.1583
Atom 4 MulP 2.5217 2.0842 sum 4.6059 diff 0.4374
<DFT> Total spin S = 0.000000000000
<DFT> Mixing_weight= 0.200000000000
<DFT> Uele = -48.999098129454 dUele = 0.019843357813
<DFT> NormRD = 0.000000000000 Criterion = 0.000000000100
<MD= 1> Force calculation
Force calculation #1
Force calculation #2
Force calculation #3
Force calculation #5
Force calculation for LDA_U with dual
<MD= 1> Double-counting Energy
Force calculation #6
Force calculation #7

*******************************************************
Dipole moment (Debye)
*******************************************************

Absolute D 43.15299196

Dx Dy Dz
Total -27.22966321 5.89928934 -32.95336921
Core 276.19266597 215.58977413 80.42852437
Electron -303.42232918 -209.69048479 -113.38189358
Back ground -0.00000000 -0.00000000 -0.00000000

*******************************************************
Total Energy (Hartree) at MD = 1
*******************************************************

Uele = -48.999098129454

Ukin = 115.213592388118
UH0 = -1894.584902122699
UH1 = 1.083026423129
Una = -50.777730443504
Unl = -49.564529032955
Uxc0 = -15.123742824290
Uxc1 = -15.114637151967
Ucore = 1745.041093580474
Uhub = 0.303322357031
Ucs = 0.000000000000
Uef = 0.000000000000
Utot = -163.524506826662

<...>


atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1673 0.2053 0.2697 -0.2795 0.2058 -0.1670
atom= 2, XYZ(ang) Fxyz(a.u.)= 2.2018 2.2254 0.0198 0.5119 -0.2552 -0.6434
atom= 3, XYZ(ang) Fxyz(a.u.)= 2.2034 -0.0100 -0.0109 0.4592 0.3244 0.3549
atom= 4, XYZ(ang) Fxyz(a.u.)= 2.2157 2.2282 2.2038 0.0584 -0.3480 0.4466

and mno_lda+u.out

SCF= 1 NormRD= 1.000000000000 Uele= -33.709596885767
SCF= 2 NormRD= 47.227448382576 Uele= -53.537449587839
SCF= 3 NormRD= 50.839563299265 Uele= -53.461230510972
SCF= 4 NormRD= 44.552532414242 Uele= -53.429738401450
SCF= 5 NormRD= 46.038537139966 Uele= -53.136132938886
SCF= 6 NormRD= 41.668344599472 Uele= -52.975536937500
SCF= 7 NormRD= 43.045612594865 Uele= -52.242442532541
SCF= 8 NormRD= 40.157679348779 Uele= -52.030739878588
SCF= 9 NormRD= 33.623087512967 Uele= -51.222586609515
SCF= 10 NormRD= 36.359287759290 Uele= -50.470280258187
<...>
SCF= 190 NormRD= 29.512533593570 Uele= -48.821764099605
SCF= 191 NormRD= 30.813319466518 Uele= -49.123310036796
SCF= 192 NormRD= 25.560566959356 Uele= -49.075866524637
SCF= 193 NormRD= 30.602820684243 Uele= -49.085498990093
SCF= 194 NormRD= 29.924088707475 Uele= -49.024178384981
SCF= 195 NormRD= 34.693407945677 Uele= -49.018108682607
SCF= 196 NormRD= 29.486450639282 Uele= -49.077197148542
SCF= 197 NormRD= 28.734146701106 Uele= -49.005681659524
SCF= 198 NormRD= 40.320871430170 Uele= -48.944556032896
SCF= 199 NormRD= 29.690475257400 Uele= -48.979254771641
SCF= 200 NormRD= 0.000000000000 Uele= -48.999098129454

Cdia.out

SCF= 1 NormRD= 1.000000000000 Uele= -3.529415951741
SCF= 2 NormRD= 0.669408179287 Uele= -3.433379921260
SCF= 3 NormRD= 0.435563011854 Uele= -3.371270471007
SCF= 4 NormRD= 0.304020114342 Uele= -3.311997067965
SCF= 5 NormRD= 0.203261292015 Uele= -3.274128589883
SCF= 6 NormRD= 0.205971650555 Uele= -3.234828132757
SCF= 7 NormRD= 0.225078209372 Uele= -3.228975805387
SCF= 8 NormRD= 0.174153988426 Uele= -3.226891134082
SCF= 9 NormRD= 0.204664091471 Uele= -3.230435145703
SCF= 10 NormRD= 0.172977861630 Uele= -3.229946023693
<...>
SCF= 90 NormRD= 0.187385544155 Uele= -3.199924344848
SCF= 91 NormRD= 0.171609263616 Uele= -3.199892634358
SCF= 92 NormRD= 0.224227180058 Uele= -3.204157107248
SCF= 93 NormRD= 0.239166145374 Uele= -3.204026469368
SCF= 94 NormRD= 0.224960372767 Uele= -3.204226133637
SCF= 95 NormRD= 0.218442492337 Uele= -3.204016809706
SCF= 96 NormRD= 0.201482571259 Uele= -3.210622452338
SCF= 97 NormRD= 0.202586061768 Uele= -3.211083902393
SCF= 98 NormRD= 0.191303254000 Uele= -3.209206369346
SCF= 99 NormRD= 0.200329688325 Uele= -3.208862971481
SCF= 100 NormRD= 0.000000000000 Uele= -3.208621176579

CrysNiO

SCF= 1 NormRD= 1.000000000000 Uele= -48.849059725526
SCF= 2 NormRD= 34.981113409720 Uele= -49.574586522342
SCF= 3 NormRD= 34.610390051467 Uele= -49.628802888660
SCF= 4 NormRD= 34.725480708716 Uele= -50.333167178529
SCF= 5 NormRD= 35.206841813210 Uele= -50.693694602612
SCF= 6 NormRD= 35.005597745813 Uele= -50.838451427208
SCF= 7 NormRD= 31.026332925523 Uele= -55.657601950464
SCF= 8 NormRD= 31.981894770450 Uele= -59.997462114255
SCF= 9 NormRD= 30.755519304647 Uele= -61.991849070906
SCF= 10 NormRD= 29.289668907831 Uele= -65.775456202809
SCF= 11 NormRD= 28.792978797505 Uele= -69.697600796775
SCF= 12 NormRD= 9.313842556126 Uele= -73.411020648152
SCF= 13 NormRD= 11.938592165280 Uele= -93.510150223102
SCF= 14 NormRD= 4.539435836582 Uele= -127.812190871774
SCF= 15 NormRD= 2.786743371470 Uele= -134.540058161546
SCF= 16 NormRD= 2.746277279340 Uele= -133.213276938198
<...>
SCF= 480 NormRD= 2.000595005593 Uele= -132.411614441164
SCF= 481 NormRD= 1.970651697833 Uele= -132.147950568875
SCF= 482 NormRD= 2.106318284796 Uele= -132.289764519629
SCF= 483 NormRD= 2.021201238609 Uele= -132.272318370572
SCF= 484 NormRD= 2.123057497836 Uele= -132.451212366270
SCF= 485 NormRD= 1.964055648665 Uele= -132.605098402164
SCF= 486 NormRD= 1.994135208036 Uele= -132.638769662592
SCF= 487 NormRD= 2.275356466603 Uele= -132.545047821492
SCF= 488 NormRD= 1.979142629992 Uele= -132.850934510806
SCF= 489 NormRD= 2.409653974334 Uele= -132.799851418883
SCF= 490 NormRD= 1.875284067264 Uele= -132.923829540472
SCF= 491 NormRD= 1.934292206873 Uele= -132.466782790958
SCF= 492 NormRD= 2.512883560626 Uele= -132.313004763917
SCF= 493 NormRD= 2.010049178688 Uele= -132.292835562411
SCF= 494 NormRD= 2.067427392440 Uele= -132.105251282684
SCF= 495 NormRD= 2.027715068109 Uele= -132.149584413246
SCF= 496 NormRD= 2.262016057135 Uele= -132.201551645702
SCF= 497 NormRD= 2.103660869177 Uele= -132.334677524072
SCF= 498 NormRD= 2.071667554656 Uele= -132.306736411172
SCF= 499 NormRD= 1.929824966190 Uele= -132.403485237889
SCF= 500 NormRD= 0.000000000000 Uele= -132.256390097545

Sincerely yours,
Pavel B Sorokin
メンテ
Re: Bad installation ( No.3 )
Date: 2006/05/10 11:51
Name: T.Ozaki

Hi,

Thank you for your detailed reports.

All the data you showed suggest that the first SCF step is OK,
but the second or more SCF steps suffer from a problem arising
on your environment.

Fixing the problem would require to reproduce it on the same kind
of environment. But I can not find an available PowerPC64 right now.

Sorry for your inconvenience.

Regards,

TO

メンテ
Re: Bad installation ( No.4 )
Date: 2006/05/10 22:19
Name: jessK


Hi,

To be more precisely, he (P.B.S.) meant Itanium 2 machine, not PPC. You can see his Makefile:

>CC = mpicc -O3 -I/usr/local/include -I$(HOME)/include -I/opt/intel/mkl/8.0.1/include
>LIB = -L$(HOME)/lib -lfftw3 -L/opt/intel/mkl/8.0.1/lib/64 -lmkl_lapack -lmkl_ipf -lguide -L/usr/lib -lpthread

JK
メンテ
Re: Bad installation ( No.5 )
Date: 2006/05/11 17:03
Name: T.Ozaki

Hi,

I found the origin of the problem.

This is a specific problem for the intel icc compiler Version 9.0.
When "-O3" is used for icc Version 9.0 as compile option, the icc
compiler often optimizes a code incorrectly, and as a result the
executable file behaves in a unexpected mannar, although I am not
sure whether this is a bug of Version 9.0 or not.
(Note: I did not see the problem in Versions 7.0 and 8.0)

The solution is to use another option instead of "-O3".
I checked the effect of the compiler option for Version 9.0 and
obtained the following result.

icc (serial)
"-O1" works well
"-O2" works well
"-O3" no good for bulk systems
"-Os" works but does not work for some of input files
"-fast" works well

mpicc
"-O1" works well
"-O2" works well
"-O3" no good for bulk systems
"-Os" works but does not work for some of input files
"-fast" fails to compile

Regards,

TO
メンテ
Re: Bad installation ( No.6 )
Date: 2006/05/11 18:27
Name: Pavel B Sorokin

Dear Dr.Ozaki,

Thank you very much for your help!

Sincerely yours,
Pavel B Sorokin
メンテ

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