10
10
reinit: -----------------------------------------------------------------------
11
11
reinit: System Label: h_chain
12
12
reinit: -----------------------------------------------------------------------
13
Siesta Version: trunk-554
14
Architecture : x86_64-linux-gcc
15
Compiler flags: mpif90 -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include
16
PP flags : -DSIESTA__FLOOK -DSIESTA__METIS -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DGRID_DP -DMPI_TIMING -DTRANSIESTA_TIMING -DTBTRANS_TIMING -DSIESTA__MUMPS -DNCDF_PARALLEL -DNCDF -DNCDF_4 -DSCALAPACK_DEBUG
17
Libraries : -lzmumps -lmumps_common -lpord -lparmetis -lmetis -L/opt/scalapack/204/gnu-6.1.0/lib -Wl,-rpath=/opt/scalapack/204/gnu-6.1.0/lib -lscalapack -L/opt/openblas/0.2.17/gnu-6.1.0/lib -Wl,-rpath=/opt/openblas/0.2.17/gnu-6.1.0/lib -lopenblas -L/home/nicpa/phd/esl/flook -lflookall -ldl -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include
13
Siesta Version: siesta-4.1--731
14
Architecture : x86_64-linux-n-62-18-14
15
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin
16
PP flags : -I/zdata/groups/common/nicpa/2016-oct/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2016-oct/generic/gmp/6.1.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpfr/3.1.4/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpc/1.0.3/include -I/zdata/groups/common/nicpa/2016-oct/generic/isl/0.16.1/include -I/zdata/groups/common/nicpa/2016-oct/generic/gcc/6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/zlib/1.2.8/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/libxml2/2.9.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hwloc/1.11.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openmpi/2.0.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hdf5/1.8.17/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/pnetcdf/1.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/netcdf/4.4.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/parmetis/4.0.3/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/scalapack/204/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openblas/0.2.19/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/mumps/5.0.2/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/fftw/3.3.5/gnu-6.2.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__FLOOK
17
Libraries : -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmumps -lmumps_common -llpord -lparmetis -lmetis -lscalapack -lopenblas -lmetis -flto -fuse-linker-plugin -L/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -lflookall -ldl
21
21
NetCDF-4 MPI-IO support
22
22
METIS ordering support
24
* Running on 2 nodes in parallel
25
>> Start of run: 18-AUG-2016 10:52:17
24
* Running in serial mode with MPI
25
>> Start of run: 2-JUL-2017 11:07:56
27
27
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
28
Species number: 1 Atomic number: 1 Label: H
181
180
redata: Require Harris convergence for SCF = F
182
181
redata: Harris energy tolerance for SCF = 0.000100 eV
183
182
redata: Require DM convergence for SCF = T
184
redata: DM tolerance for SCF = 0.000100
183
redata: DM tolerance for SCF = 0.0001
184
redata: Require EDM convergence for SCF = F
185
redata: EDM tolerance for SCF = 0.001000 eV
185
186
redata: Require H convergence for SCF = T
186
187
redata: Hamiltonian tolerance for SCF = 0.001000 eV
187
188
redata: Require (free) Energy convergence for SCF = F
227
224
Total number of electrons: 1.000000
228
225
Total ionic charge: 1.000000
230
* ProcessorY, Blocksize: 1 1
233
* Orbital distribution balance (max,min): 1 1
227
* ProcessorY, Blocksize: 1 3
230
* Orbital distribution balance (max,min): 2 2
235
232
k-point displ. along 3 input, could be: 0.00 0.50
236
233
Kpoints in: 21 . Kpoints trimmed: 21
263
260
outcell: Cell volume (Ang**3) : 128.0000
264
261
<dSpData1D:S at geom step 0
265
262
<sparsity:sparsity for geom step 0
266
nrows_g=2 nrows=1 sparsity=2.5000 nnzs=10, refcount: 7>
267
<dData1D:(new from dSpData1D) n=10, refcount: 1>
263
nrows_g=2 nrows=2 sparsity=5.0000 nnzs=20, refcount: 7>
264
<dData1D:(new from dSpData1D) n=20, refcount: 1>
270
267
Initializing Density Matrix...
271
DM after filling with atomic data:
272
<dSpData2D:(DM initialized from atoms)
268
DM filled with atomic data:
269
<dSpData2D:DM initialized from atoms
273
270
<sparsity:sparsity for geom step 0
274
nrows_g=2 nrows=1 sparsity=2.5000 nnzs=10, refcount: 8>
275
<dData2D:(DMatomic) n=10 m=1, refcount: 1>
271
nrows_g=2 nrows=2 sparsity=5.0000 nnzs=20, refcount: 8>
272
<dData2D:DM n=20 m=1, refcount: 1>
275
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 6
277
276
New grid distribution: 1
281
279
InitMesh: MESH = 36 x 36 x 10 = 12960
282
280
InitMesh: (bp) = 18 x 18 x 5 = 1620
283
281
InitMesh: Mesh cutoff (required, used) = 50.000 55.966 Ry
284
ExtMesh (bp) on 0 = 42 x 42 x 31 = 54684
285
New grid distribution: 2
288
New grid distribution: 3
291
Setting up quadratic distribution...
292
ExtMesh (bp) on 0 = 42 x 37 x 33 = 51282
293
PhiOnMesh: Number of (b)points on node 0 = 1170
294
PhiOnMesh: nlist on node 0 = 794
295
cdiag-debug: Node=1, lwork= 6>= lworkq= 6, lrwork= 27>= lrworkq= 25, liwork= 32>= liworkq= 32
296
cdiag-debug: Node=0, lwork= 6>= lworkq= 6, lrwork= 27>= lrworkq= 25, liwork= 32>= liworkq= 32
282
ExtMesh (bp) on 0 = 42 x 42 x 33 = 58212
283
PhiOnMesh: Number of (b)points on node 0 = 1620
284
PhiOnMesh: nlist on node 0 = 1623
298
286
stepf: Fermi-Dirac step function
319
307
siesta: FreeEng = -13.384609
321
309
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
322
scf: 1 -14.597431 -13.382817 -13.384609 0.489819 -5.931745 0.274056
323
timer: Routine,Calls,Time,% = IterSCF 1 0.012 10.34
324
scf: 2 -13.383027 -13.382923 -13.384714 0.004726 -5.990862 0.198299
325
scf: 3 -13.383151 -13.383041 -13.384833 0.012356 -6.145561 0.000384
310
scf: 1 -14.597431 -13.382817 -13.384609 0.489818 -5.931745 0.274056
311
timer: Routine,Calls,Time,% = IterSCF 1 0.012 12.50
312
scf: 2 -13.383027 -13.382923 -13.384715 0.004726 -5.990862 0.198299
313
scf: 3 -13.383151 -13.383041 -13.384833 0.012356 -6.145560 0.000384
326
314
scf: 4 -13.383041 -13.383041 -13.384833 0.000049 -6.145417 0.000312
328
316
SCF Convergence by DM+H criterion
329
max |DM_out - DM_in| : 0.0000485989
330
max |H_out - H_in| (eV): 0.0003119658
317
max |DM_out - DM_in| : 0.0000485989
318
max |H_out - H_in| (eV) : 0.0003119660
331
319
SCF cycle converged after 4 iterations
333
321
Using DM_out to compute the final energy and forces
322
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 6
335
324
siesta: E_KS(eV) = -13.3830
374
363
siesta: Final energy (eV):
375
364
siesta: Band Struct. = -7.503067
376
siesta: Kinetic = 10.265729
377
siesta: Hartree = 7.829758
365
siesta: Kinetic = 10.265730
366
siesta: Hartree = 7.829759
378
367
siesta: Eldau = 0.000000
379
368
siesta: Eso = 0.000000
380
369
siesta: Ext. field = 0.000000
381
siesta: Exch.-corr. = -6.744475
382
siesta: Ion-electron = -24.639587
383
siesta: Ion-ion = -0.094467
370
siesta: Exch.-corr. = -6.744476
371
siesta: Ion-electron = -24.639588
372
siesta: Ion-ion = -0.094466
384
373
siesta: Ekinion = 0.000000
385
374
siesta: Total = -13.383041
386
375
siesta: Fermi = -6.145417
388
377
siesta: Stress tensor (static) (eV/Ang**3):
389
siesta: -0.000004 0.000000 0.000000
390
siesta: -0.000000 -0.000004 -0.000000
391
siesta: 0.000000 -0.000000 0.024936
378
siesta: -0.000004 -0.000000 -0.000000
379
siesta: -0.000000 -0.000004 0.000000
380
siesta: -0.000000 0.000000 0.024936
393
382
siesta: Cell volume = 128.000000 Ang**3
396
385
siesta: Solid Molecule Units
397
386
siesta: -0.00009050 -0.00009050 Ry/Bohr**3
398
387
siesta: -0.00830958 -0.00830958 eV/Ang**3
399
siesta: -13.31355573 -13.31355573 kBar
388
siesta: -13.31355577 -13.31355577 kBar
400
389
(Free)E+ p_basis*V_orbitals = -13.253233
401
390
(Free)Eharris+ p_basis*V_orbitals = -13.253233
403
siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
404
siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
405
>> End of run: 18-AUG-2016 10:52:18
392
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000000
393
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.000000
395
timer: Elapsed wall time (sec) = 0.219
396
timer: CPU execution times (sec):
398
Routine Calls Time/call Tot.time %
399
siesta 1 0.123 0.123 100.00
400
Setup 1 0.073 0.073 59.35
401
bands 1 0.000 0.000 0.00
402
KSV_init 1 0.000 0.000 0.00
403
IterGeom 1 0.045 0.045 36.59
404
state_init 1 0.001 0.001 0.81
405
hsparse 1 0.000 0.000 0.00
406
overlap 1 0.000 0.000 0.00
407
Setup_H0 1 0.010 0.010 8.13
408
naefs 2 0.001 0.001 0.81
409
MolMec 2 0.000 0.000 0.00
410
kinefsm 2 0.000 0.000 0.00
411
nlefsm 2 0.001 0.002 1.63
412
DHSCF_Init 1 0.007 0.007 5.69
413
DHSCF1 1 0.002 0.002 1.63
414
INITMESH 1 0.000 0.000 0.00
415
DHSCF2 1 0.005 0.005 4.07
416
REMESH 1 0.000 0.000 0.00
417
REORD 20 0.000 0.000 0.00
418
PHION 1 0.002 0.002 1.63
419
COMM_BSC 15 0.000 0.000 0.00
420
POISON 7 0.002 0.011 8.94
421
fft 14 0.001 0.009 7.32
422
IterSCF 4 0.006 0.026 21.14
423
setup_H 5 0.004 0.020 16.26
424
DHSCF 6 0.004 0.023 18.70
425
DHSCF3 6 0.003 0.020 16.26
426
rhoofd 6 0.000 0.000 0.00
427
CellXC 6 0.001 0.008 6.50
428
cellXC 6 0.001 0.008 6.50
429
vmat 6 0.000 0.002 1.63
430
writeHSX 5 0.001 0.004 3.25
431
compute_dm 4 0.001 0.005 4.07
432
diagon 4 0.001 0.005 4.07
433
c-eigval 84 0.000 0.001 0.81
434
c-buildHS 84 0.000 0.000 0.00
435
cdiag 189 0.000 0.002 1.63
436
cdiag1 189 0.000 0.000 0.00
437
cdiag2 189 0.000 0.000 0.00
438
cdiag3 189 0.000 0.002 1.63
439
cdiag4 189 0.000 0.000 0.00
440
c-eigvec 105 0.000 0.001 0.81
441
c-buildD 84 0.000 0.000 0.00
442
MIXER 3 0.000 0.000 0.00
443
PostSCF 1 0.007 0.007 5.69
444
DHSCF4 1 0.003 0.003 2.44
445
dfscf 1 0.002 0.002 1.63
446
overfsm 1 0.000 0.000 0.00
447
state_analysis 1 0.001 0.001 0.81
448
siesta_move 1 0.000 0.000 0.00
449
Analysis 1 0.005 0.005 4.07
450
writewave 1 0.002 0.002 1.63
451
optical 1 0.000 0.000 0.00
453
>> End of run: 2-JUL-2017 11:07:56