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Commit 960c8160 authored by Nick R. Papior's avatar Nick R. Papior
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test: reran all tests and updated everything, preparing 4.1.5 release 



All tests have been updated.

This also updates TS script that copies the test output back to the
reference directory.
Signed-off-by: Nick R. Papior's avatarNick Papior <nickpapior@gmail.com>
parent 573fc2f9
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Tests/Reference/32_h2o.out
View file @ 960c8160
Siesta Version : siesta-4.1-1033
Architecture : x86_64-linux-n-62-18-18
Compiler version: GNU Fortran (GCC) 7.3.0
Siesta Version : v4.1-b4-351
Architecture : x86_64-linux-n-62-26-19
Compiler version: GNU Fortran (GCC) 9.3.0
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
Lua support
* Running on 8 nodes in parallel
>> Start of run: 5-NOV-2018 9:20:08
>> Start of run: 22-JAN-2021 21:44:57
***********************
* WELCOME TO SIESTA *
......@@ -58,7 +59,7 @@ Use PS.lmax or PS.KBprojectors blocks to override.
O_lyp Z= 8 Mass= 16.000 Charge=-0.24233
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=1 polorb=0
i=1 nzeta=1 polorb=0 (2s)
splnorm: 0.15000
vcte: 23.361
rinn: 3.3972
......@@ -68,7 +69,7 @@ L=0 Nsemic=0 Cnfigmx=2
rcs: 4.5077
lambdas: 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=1 polorb=0
i=1 nzeta=1 polorb=0 (2p)
splnorm: 0.15000
vcte: 2.7833
rinn: 5.1425
......@@ -88,7 +89,7 @@ atom: Called for O_lyp (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 6.00000
Valence charge for ps generation: 6.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
......@@ -163,7 +164,7 @@ atom: _________________________________________________________________________
H_lyp Z= 1 Mass= 2.0000 Charge= 0.46527
Lmxo=0 Lmxkb= 1 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
n=1 nzeta=1 polorb=0
i=1 nzeta=1 polorb=0 (1s)
splnorm: 0.15000
vcte: 99.931
rinn: 2.5993
......@@ -182,7 +183,7 @@ atom: Called for H_lyp (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 1.00000
Valence charge for ps generation: 1.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Becke Lee Yang Parr
......@@ -375,7 +376,7 @@ siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin-spiral = F
redata: Spin spiral = F
redata: Long output = T
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
......@@ -391,7 +392,6 @@ redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Mixing Weight = 0.1000
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
......@@ -472,7 +472,6 @@ diag: Memory factor = 1.0000
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Fix Hartree potential = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
......@@ -654,11 +653,10 @@ siesta: Ena = 6263.878119
siesta: Ekin = 11718.516092
siesta: Enl = -1970.600674
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -1201.096509
siesta: DUscf = 259.946627
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -3820.235643
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
......@@ -671,7 +669,7 @@ siesta: FreeEng = -14856.935310
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -14681.609818 -14856.935310 -14856.935310 0.935352 -7.798496 12.748041
timer: Routine,Calls,Time,% = IterSCF 1 0.708 46.98
timer: Routine,Calls,Time,% = IterSCF 1 0.500 42.94
scf: 2 -14898.497668 -14878.090344 -14878.090344 0.076816 -7.732132 10.791097
scf: 3 -14956.860393 -14929.014222 -14929.014222 0.396114 -2.483567 1.348041
scf: 4 -14926.981710 -14928.296548 -14928.296548 0.065840 -2.608182 1.702039
......@@ -815,7 +813,7 @@ siesta: Atomic forces (eV/Ang):
----------------------------------------
Max 5.916386 constrained
Stress-tensor-Voigt (kbar): -194.37 -191.88 -212.48 24.19 14.20 3.10
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -194.37 -191.88 -212.48 14.20 3.10 24.19
(Free)E + p*V (eV/cell) -14809.7561
Target enthalpy (eV/cell) -14929.3445
......@@ -930,27 +928,27 @@ mulliken: Qtot = 256.000
coxmol: Writing XMOL coordinates into file 32_h2o.xyz
siesta: Eigenvalues (eV):
ik is eps
1 1 -29.83 -29.35 -28.99 -28.66 -28.44 -28.42 -28.17 -27.87 -27.85 -27.77
-27.62 -27.43 -27.32 -27.23 -27.18 -27.00 -26.86 -26.85 -26.59 -26.45
-26.31 -26.13 -26.07 -26.02 -25.97 -25.92 -25.19 -24.91 -24.68 -24.65
-24.60 -22.90 -18.15 -17.67 -16.85 -16.50 -16.37 -16.05 -15.89 -15.50
-15.45 -15.30 -15.24 -15.06 -15.05 -14.94 -14.75 -14.66 -14.63 -14.47
-14.38 -14.13 -14.10 -13.97 -13.88 -13.70 -13.58 -13.42 -13.31 -12.97
-12.84 -12.82 -12.64 -12.54 -12.50 -12.35 -11.74 -11.67 -11.65 -11.52
-11.37 -11.20 -11.10 -11.07 -10.94 -10.85 -10.78 -10.71 -10.68 -10.60
-10.49 -10.47 -10.37 -10.29 -10.24 -10.11 -10.01 -9.99 -9.91 -9.87
-9.82 -9.76 -9.63 -9.57 -9.52 -9.39 -9.30 -9.24 -9.22 -9.16
-9.12 -8.98 -8.91 -8.82 -8.79 -8.77 -8.73 -8.58 -8.49 -8.39
-8.21 -8.19 -8.14 -8.10 -8.06 -7.92 -7.85 -7.78 -7.48 -7.38
-7.32 -7.00 -6.80 -6.69 -6.56 -6.37 -5.94 -4.20 -0.89 -0.45
-0.24 1.06 1.50 1.82 2.18 2.35 3.17 3.22 3.33 3.46
3.66 3.81 3.98 4.11 4.31 4.35 4.48 4.66 4.76 4.86
5.03 5.18 5.22 5.28 5.44 5.48 5.55 5.70 5.87 6.07
6.22 6.26 6.35 6.46 6.59 6.62 6.76 6.85 7.03 7.16
7.21 7.26 7.30 7.51 7.62 7.88 7.93 8.00 8.19 8.20
8.88 9.02 9.07 9.14 9.19 9.39 9.64 9.72 10.57 10.66
10.87 12.97
ik is eps
1 1 -29.8271 -29.3505 -28.9874 -28.6645 -28.4362 -28.4198 -28.1738 -27.8677 -27.8484 -27.7676
-27.6238 -27.4349 -27.3200 -27.2277 -27.1767 -26.9973 -26.8635 -26.8512 -26.5878 -26.4465
-26.3131 -26.1348 -26.0707 -26.0229 -25.9701 -25.9164 -25.1934 -24.9083 -24.6790 -24.6472
-24.6030 -22.9049 -18.1543 -17.6730 -16.8480 -16.5016 -16.3704 -16.0471 -15.8930 -15.4981
-15.4535 -15.3035 -15.2366 -15.0599 -15.0546 -14.9387 -14.7541 -14.6600 -14.6254 -14.4703
-14.3845 -14.1327 -14.1042 -13.9699 -13.8850 -13.7037 -13.5792 -13.4250 -13.3063 -12.9699
-12.8421 -12.8239 -12.6356 -12.5368 -12.4985 -12.3474 -11.7392 -11.6720 -11.6510 -11.5195
-11.3668 -11.2016 -11.0986 -11.0683 -10.9357 -10.8486 -10.7814 -10.7140 -10.6811 -10.6002
-10.4918 -10.4710 -10.3675 -10.2920 -10.2450 -10.1069 -10.0111 -9.9895 -9.9102 -9.8745
-9.8185 -9.7581 -9.6273 -9.5732 -9.5157 -9.3929 -9.2985 -9.2398 -9.2154 -9.1565
-9.1178 -8.9797 -8.9084 -8.8249 -8.7922 -8.7715 -8.7268 -8.5811 -8.4922 -8.3920
-8.2149 -8.1899 -8.1364 -8.1004 -8.0555 -7.9201 -7.8478 -7.7842 -7.4762 -7.3776
-7.3205 -6.9977 -6.7968 -6.6897 -6.5564 -6.3674 -5.9353 -4.2044 -0.8907 -0.4509
-0.2408 1.0611 1.5026 1.8197 2.1801 2.3457 3.1652 3.2249 3.3331 3.4620
3.6631 3.8124 3.9761 4.1110 4.3100 4.3461 4.4829 4.6604 4.7584 4.8581
5.0320 5.1836 5.2175 5.2831 5.4353 5.4827 5.5450 5.7015 5.8665 6.0677
6.2177 6.2621 6.3458 6.4609 6.5897 6.6170 6.7629 6.8494 7.0262 7.1565
7.2074 7.2610 7.2977 7.5101 7.6198 7.8778 7.9275 8.0032 8.1929 8.1979
8.8831 9.0159 9.0704 9.1406 9.1942 9.3916 9.6412 9.7230 10.5737 10.6552
10.8712 12.9744
siesta: Fermi energy = -3.069551 eV
siesta: Program's energy decomposition (eV):
......@@ -960,11 +958,10 @@ siesta: Ena = 6263.878119
siesta: Ekin = 10808.713274
siesta: Enl = -1753.204354
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: DEna = -581.088032
siesta: Edftu = 0.000000
siesta: DEna = -581.088031
siesta: DUscf = 109.148657
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -3669.448846
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
......@@ -979,10 +976,9 @@ siesta: Final energy (eV):
siesta: Band Struct. = -3849.492728
siesta: Kinetic = 10808.713274
siesta: Hartree = 7785.830233
siesta: Eldau = 0.000000
siesta: Edftu = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Enegf = 0.000000
siesta: Exch.-corr. = -3669.448846
siesta: Ion-electron = -25568.436148
siesta: Ion-ion = -4286.003017
......@@ -1101,8 +1097,20 @@ siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00135668 0.00061692 Ry/Bohr**3
siesta: 0.12456548 0.05664314 eV/Ang**3
siesta: 199.57805972 90.75328871 kBar
siesta: 199.57805975 90.75328872 kBar
(Free)E+ p_basis*V_orbitals = -14917.297639
(Free)Eharris+ p_basis*V_orbitals = -14917.297639
>> End of run: 5-NOV-2018 9:20:19
cite: Please see "32_h2o.bib" for an exhaustive BiBTeX file.
cite: Please clearly indicate Siesta version in published work: v4.1-b4-351
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
Primary SIESTA paper
DOI: www.doi.org/10.1088/0953-8984/14/11/302
>> End of run: 22-JAN-2021 21:45:06
Job completed
[1611348306.575484] [n-62-21-35:13992:0] mpool.c:42 UCX WARN object 0x39fd700 was not returned to mpool ucp_requests
[1611348306.583772] [n-62-21-35:13996:0] mpool.c:42 UCX WARN object 0x2a6b700 was not returned to mpool ucp_requests
[1611348306.583792] [n-62-21-35:14001:0] mpool.c:42 UCX WARN object 0x2b81700 was not returned to mpool ucp_requests
[1611348306.584964] [n-62-21-35:13999:0] mpool.c:42 UCX WARN object 0x2ca2700 was not returned to mpool ucp_requests
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Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.TBT.TRANS_Left-Right
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# Transmission, k-resolved
# Date: 2020-09-30
# Date: 2021-01-22
# E [eV] T [G0]
# kb= -0.37500000E+00 -0.43652256E-17 0.00000000E+00 w= 0.31250000E-01
......
Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor_single.TBT.AVADOS_Left
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# DOS calculated from the spectral function, k-averaged
# Date: 2020-07-06
# Date: 2021-01-22
# E [eV] DOS [1/eV]
-0.49500 0.14708554E+00
-0.48500 0.14897033E+00
-0.47500 0.15029961E+00
-0.46500 0.15117443E+00
-0.45500 0.15186007E+00
-0.44500 0.15243485E+00
-0.43500 0.15293498E+00
-0.42500 0.15338087E+00
-0.41500 0.15378542E+00
-0.40500 0.15415760E+00
-0.39500 0.15450405E+00
-0.38500 0.15483019E+00
-0.37500 0.15514099E+00
-0.36500 0.15544201E+00
-0.35500 0.15574183E+00
-0.34500 0.15606040E+00
-0.33500 0.15649167E+00
-0.32500 0.19394057E+00
-0.31500 0.29206171E+00
-0.30500 0.34446369E+00
-0.29500 0.37924129E+00
-0.28500 0.40526133E+00
-0.27500 0.42582236E+00
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Tests/Reference/TranSiesta-TBTrans/ts_au/tbt_au_111_capacitor.out
View file @ 960c8160
TBtrans Version: v4.1-b4-146
Architecture : x86_64-linux-gcc
Compiler flags: mpifort -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fstack-arrays -fmax-stack-var-size=10000 -fipa-sra -fipa-cp -Warray-temporaries -fcheck=recursion,array-temps -fno-second-underscore -Wrealloc-lhs -Wrealloc-lhs-all
PP flags : -DSIESTA__FLOOK -DSIESTA__METIS -DSIESTA__FFTW -DTS_PVT_METIS -DSIESTA__MRRR -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 -D_DIAG_WORK -DSIESTA__DIAG_2STAGE -DSIESTA__ELPA -DTBTRANS
Libraries : libncdf.a libfdict.a -lzmumps -lmumps_common -lpord -lparmetis -lmetis -lesmumps -lscotch -lscotcherr -L/opt/gnu/9.3.0/elpa/2020.05.001/lib -Wl,-rpath=/opt/gnu/9.3.0/elpa/2020.05.001/lib -lelpa -L/opt/gnu/9.3.0/scalapack/2.1.0/lib -Wl,-rpath=/opt/gnu/9.3.0/scalapack/2.1.0/lib -lscalapack -L/opt/gnu/9.3.0/openblas/0.3.10/lib -Wl,-rpath=/opt/gnu/9.3.0/openblas/0.3.10/lib -lopenblas -L/home/nicpa/codes/flook/obj -lflookall -ldl -l:libnetcdff.so -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fstack-arrays -fmax-stack-var-size=10000 -fipa-sra -fipa-cp -Warray-temporaries -fcheck=recursion,array-temps -fno-second-underscore -Wrealloc-lhs -Wrealloc-lhs-all -L/opt/gnu/9.3.0/fftw/3.3.8/lib -Wl,-rpath=/opt/gnu/9.3.0/fftw/3.3.8/lib -lfftw3
TBtrans Version: v4.1-b4-351
Architecture : x86_64-linux-n-62-26-19
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa -DTBTRANS
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
* Running on 2 nodes in parallel
>> Start of run: 30-SEP-2020 22:19:42
* Running on 8 nodes in parallel
>> Start of run: 22-JAN-2021 23:43:17
************************
* WELCOME TO TBtrans *
......@@ -205,27 +205,27 @@ tbt: Estimated file size of au_111_capacitor.TBT.nc: 58.984 KB
tbt: LHS Green function padding / memory: 7938 / 136.688 KB
tbt: RHS Green function padding / memory: 648 / 22.781 KB
tbt: Initial ETA in 13.116 s
tbt: Calculated 5.000 %, ETA in 7.299 s
tbt: Calculated 10.000 %, ETA in 6.633 s
tbt: Calculated 15.000 %, ETA in 5.659 s
tbt: Calculated 20.000 %, ETA in 5.364 s
tbt: Calculated 25.000 %, ETA in 5.217 s
tbt: Calculated 30.000 %, ETA in 5.010 s
tbt: Calculated 35.000 %, ETA in 4.732 s
tbt: Calculated 40.000 %, ETA in 4.217 s
tbt: Calculated 45.000 %, ETA in 3.790 s
tbt: Calculated 50.000 %, ETA in 3.504 s
tbt: Calculated 55.000 %, ETA in 3.185 s
tbt: Calculated 60.000 %, ETA in 2.835 s
tbt: Calculated 65.000 %, ETA in 2.401 s
tbt: Calculated 70.000 %, ETA in 2.000 s
tbt: Calculated 75.000 %, ETA in 1.687 s
tbt: Calculated 80.000 %, ETA in 1.364 s
tbt: Calculated 85.000 %, ETA in 1.022 s
tbt: Calculated 90.000 %, ETA in 0.676 s
tbt: Calculated 95.000 %, ETA in 0.336 s
tbt: Completed in 6.708 s
tbt: Initial ETA in 28.235 s
tbt: Calculated 5.059 %, ETA in 9.182 s
tbt: Calculated 10.235 %, ETA in 7.803 s
tbt: Calculated 15.412 %, ETA in 6.533 s
tbt: Calculated 20.471 %, ETA in 6.081 s
tbt: Calculated 25.647 %, ETA in 5.793 s
tbt: Calculated 30.824 %, ETA in 5.451 s
tbt: Calculated 36.000 %, ETA in 5.055 s
tbt: Calculated 41.059 %, ETA in 4.412 s
tbt: Calculated 46.235 %, ETA in 3.997 s
tbt: Calculated 51.412 %, ETA in 3.661 s
tbt: Calculated 56.588 %, ETA in 3.307 s
tbt: Calculated 61.647 %, ETA in 2.904 s
tbt: Calculated 66.824 %, ETA in 2.400 s
tbt: Calculated 72.000 %, ETA in 2.023 s
tbt: Calculated 77.176 %, ETA in 1.669 s
tbt: Calculated 82.235 %, ETA in 1.309 s
tbt: Calculated 87.412 %, ETA in 0.920 s
tbt: Calculated 92.588 %, ETA in 0.538 s
tbt: Calculated 97.765 %, ETA in 0.162 s
tbt: Completed in 7.235 s
Currents (ensure entire Fermi function window):
Left -> Right, V [V] / I [A]: 0.999999 V / 0.00000 A
......@@ -233,39 +233,23 @@ Left -> Right, V [V] / P [W]: 0.999999 V / 0.00000 W
Section Calls Walltime %
global_section 1 6.918 100.00
tbtrans 1 6.918 100.00
MPI_COMM_RANK 1 0.000 0.00
MPI_COMM_SIZE 1 0.000 0.00
MPI_BCAST 83 0.002 0.03
MPI_BARRIER 3 0.001 0.02
init-region+sp 1 0.006 0.08
pivot-elec 1 0.000 0.01
global_section 1 7.601 100.00
tbtrans 1 7.601 100.00
init-region+sp 1 0.004 0.06
pivot-elec 1 0.001 0.01
pivot 1 0.000 0.00
MPI_BCAST 24 0.000 0.00
pivot-device 1 0.000 0.01
pivot-device 1 0.000 0.00
pivot 1 0.000 0.00
tri-init 1 0.002 0.03
tri-init-elec 1 0.000 0.00