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quantum-espresso/test-suite/cp_al_edft/benchmark.out.git.inp=Al.in

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RUNNING , /scratch/rbertoss/q-e/test-suite/..//bin/cp.x -input Al.in
Program CP v.7.1 starts on 26Jan2023 at 16:59:54
Git branch: develop
Last git commit: c26da09475d1f842f2ba797043133b42aae31e91-dirty
Last git commit date: Fri Jan 20 21:04:51 2023 +0000
Last git commit subject: Merge branch 'edft_tests' into 'develop'
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
4847 MiB available memory on the printing compute node when the environment starts
Reading input from Al.in
Message from routine system_checkin :
degauss is not used in CP
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS='NONE' ignored
Warning: card / ignored
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/rbertoss/q-e/test-suite/..//pseudo/Al.pz-vbc.UPF
file type is xml
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 2
Print out every 1 MD Steps
Reads from unit = 50
Writes to unit = 51
MD Simulation time step = 20.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 29898.79 [AU]
initial cell from CELL_PARAMETERS card
7.92000000 0.00000000 0.00000000
0.00000000 5.60030000 0.00000000
0.00000000 0.00000000 2.80000000
ibrav = 0
alat = 14.96663091
a1 = 14.96663091 0.00000000 0.00000000
a2 = 0.00000000 10.58303322 0.00000000
a3 = 0.00000000 0.00000000 5.29123315
b1 = 0.06681530 0.00000000 0.00000000
b2 = 0.00000000 0.09449087 0.00000000
b3 = 0.00000000 0.00000000 0.18899186
omega = 838.09086353
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 55 |
| conv_thr = 0.00000500000 a.u. |
| passop = 0.30000 a.u. |
| niter_cg_restart = 20 |
| band precoditioning (pre_state) = F |
========================================
ensemble-DFT calculation = T
grand-canonical calculation = F
=====================================
| ensemble-DFT parameters |
=====================================
| ninner = 2 |
| etemp = 0.02000 a.u. |
| ismear = 1 |
| fermi energy = 0.00000 a.u. |
=====================================
Full inner-cycle every: 1 Iterations
With step : 2.9999999999999999E-002
Energy Cut-offs
---------------
Ecutwfc = 25.0 Ry, Ecutrho = 100.0 Ry, Ecuts = 100.0 Ry
Gcutwfc = 11.9 , Gcutrho = 23.8 Gcuts = 23.8
NOTA BENE: refg, mmx = 0.050000 2400
Orthog. with Gram-Schmidt
Electron dynamics with conjugate gradient
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electrons= 24, of States = 16
Occupation numbers :
1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
1.50 1.50 1.50 1.50 1.50 1.50
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 24 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Initial ion velocities read from input
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 49181.53 (a.u.), 26.98 (amu) rcmax = 0.50 (a.u.)
3.863898 2.535147 0.173570
11.170084 2.482099 0.150458
3.612131 7.794972 -0.298768
11.236263 7.833463 0.063241
-0.034487 0.123360 2.650890
7.513292 0.183961 2.636190
-0.044300 5.416586 2.595599
7.583011 5.379323 2.612043
Ionic position read from input file
All atoms are allowed to move
Ionic temperature is not controlled
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 14.9666 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.5830 0.0000 0.0000 1.4142 0.0000
3 0.0000 0.0000 5.2912 0.0000 0.0000 2.8286
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1259 1259 315 14163 14163 1779
Using Slab Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
48 36 18 48 36 18 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 48 36 18
Local number of cell to store the grid ( nrxx ) = 31104
Number of x-y planes for each processors:
| 36, 18 |
Using Slab Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
48 36 18 48 36 18 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 48 36 18
Local number of cell to store the grid ( nrxx ) = 31104
Number of x-y planes for each processors:
| 36, 18 |
Using Slab Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
7082 7082 7082 7082.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
7082 7082 7082 7082.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
890 890 890 890.00
System geometry initialization
------------------------------
ibrav = 0 cell parameters read from input file
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00000 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
1.3714 0.0000
0.0000 3.4677
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.17624290
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 16
1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
1.50 1.50 1.50 1.50 1.50 1.50
formf: eself= 57.44769
formf: vps(g=0)= -0.0015754 rhops(g=0)= -0.0035796
formf: vps(g=0)= -0.0012272 rhops(g=0)= -0.0035404
formf: vps(g=0)= -0.0008966 rhops(g=0)= -0.0035016
formf: vps(g=0)= -0.0005831 rhops(g=0)= -0.0034632
formf: vps(g=0)= -0.0005831 rhops(g=0)= -0.0034632
formf: sum_g vps(g)= 1.9825446 sum_g rhops(g)= -2.1442497
Delta V(G=0): 0.022491Ry, 0.612004eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
8.7153024042247615 -34.765659314593712 -9.6541012094602863E-002 0.96699350100587844 17.382829657296991 17.382829657296991
-5.6807781382432418 -7.7072264267848691 -5.6618156599455070 0.96576488875948596 0.24608118877999047 4.2775873864277179
-9.2636376865595089 -2.9917562454984821 -8.2648201169152866 0.82343729918301944 0.38479327110846889 1.6459868428758477
-10.431167209108066 -2.0790638556053813 -9.3213241353629961 0.62186553219936613 0.67940291601657987 1.1182882607747751
-11.121033896718430 -1.9287144523184920 -11.528992882422788 0.74929678615037221 0.87253564292538865 0.97574636659103309
-11.976427630078920 -2.1266012346899159 -10.782107601573177 0.54503908661529132 1.0364603397898200 1.0113224106656244
-12.460056507073558 -1.3164225945625005 -12.237132469612536 0.47175342828611277 0.79057084483153084 0.79952201259698308
-12.833798827088287 -1.7828709006563419 -12.797293926366624 0.46173320674696178 1.0048427374247435 0.80339388776929266
-13.383638010148635 -2.5114683122248453 -13.178130666625828 0.42414966802967502 1.2628991626486847 1.0146054681409111
-14.049346739142432 -3.4729810084253221 -13.183225160612718 0.32778524534369430 1.4717839697278061 1.4932800636079693
-14.541346932593306 -2.7809564623474854 -13.384611197746024 0.20054358265386762 1.1679677797574737 1.7441030004482989
-14.759518341267501 -2.8900045716854037 -14.584077980193808 0.17418073411774093 0.90621932385713222 1.5805398418034531
-15.090595013493770 -2.9582193499817211 -15.291958841078031 0.21648071676563607 0.75953292649192228 1.2004720514820566
-15.437855870419391 -1.9748067436123582 -15.370878094496515 0.20075456920498655 0.77625507685306261 0.93187252458315761
-15.640619568993817 -1.7448749698899209 -15.594740818016454 0.18841587155130143 0.90039218119983888 0.83905073500962979
-15.822394377647885 -1.9130861048696679 -15.789853517980681 0.18027837782142492 0.99313778989008139 0.83329299257311207
-16.051065442485893 -2.0615533559102719 -15.943296063191671 0.15745023972681646 1.0283579327637760 0.85692345922902613
-16.226790045407906 -1.7426014401640197 -16.092181009880335 0.12643528715932156 0.97881521273911576 0.83876971804639822
-16.339389991272778 -1.6375489208699650 -16.302896884460523 0.11619513943945782 0.96773749738988490 0.81170890782864080
-16.436623094618831 -1.5569411183983717 -16.428780096312266 0.11372985818554386 0.94670269686267916 0.76844701210883415
-16.526766051497816 -1.4216673853949295 -16.898091269489917 1.1594931598544869 0.71265399857638623 0.71265399857638623
-17.334592369369801 -0.38487103547234164 -17.021590934515221 0.85844016963783265 0.27739422981027440 0.19768610705630904
-17.499349588807689 -7.4073225537894596E-002 -17.520893252539704 1.0335205076254279 0.18930367933841735 3.7422707419847573E-002
-17.538276515804917 -1.3263965328621776E-002 -17.536336617468812 0.96522603937216267 0.17343293389373030 6.4903299420708341E-003
-17.542541615984270 -5.6576353632587680E-003 -17.545255468255093 1.2843658410305219 0.37252264483456071 2.4177948758691684E-003
-17.542379917382267 -7.8477046721786969E-003 -17.536686628591930 1.0015140836785157 0.91671272036082330 2.2164233179324845E-003
-17.545230307622145 -8.1572775395667239E-003 -17.537813281365363 0.68882811867594240 0.86047833704139587 1.9071842507943173E-003
-17.547667879495492 -3.1598907701548620E-003 -17.546463630379293 0.53956643703500451 0.55300778774648907 1.0546877433567105E-003
-17.548342965476561 -1.4641034579978764E-003 -17.547985785451036 0.44007846246007920 0.63156938906334315 6.6610849372439372E-004
-17.548590449530305 -9.7486379043031004E-004 -17.548570546288296 0.43010167079306605 0.71244256034252518 4.7456404073490993E-004
-17.548771377522495 -7.5993721112160059E-004 -17.548785911083687 0.43988144551795777 0.79060228682265743 3.7519141584882053E-004
-17.548938480707953 -6.3824130879288677E-004 -17.548937139938296 0.43883358498717462 0.83998472017332204 3.1515505645320400E-004
-17.549094189788796 -5.3444626625884304E-004 -17.549100796387044 0.44510267054730512 0.83514621924209298 2.6320055387192169E-004
-17.549230555804417 -4.6236985865124870E-004 -17.549240092954502 0.45566064052082311 0.86429134037069999 2.2748195949227383E-004
-17.549343207027654 -4.0978742129413619E-004 -17.549335113889555 0.44599530133876336 0.88931197694836039 2.0230243111616088E-004
-17.549429515804018 -3.4722942841261648E-004 -17.549420987523838 0.43404391388031144 0.85189038518629889 1.7233949596767099E-004
-17.549491166969055 -2.8785382186201152E-004 -17.549491324725373 0.43431810856571101 0.83043060564127125 1.4311599201234445E-004
-17.549534575352027 -2.4213918524420490E-004 -17.549534558049309 0.43428238263671920 0.84042322721105667 1.2027800387252633E-004
-17.549567338658701 -2.0351172264462759E-004 -17.549567216837652 0.43398329138296426 0.83974765691955566 1.0100317193091522E-004
-17.549594325357916 -1.7182059203907403E-004 -17.549595781956022 0.43826381740581410 0.84528661508955139 8.5376629314791309E-005
-17.549619485170801 -1.4811395640235497E-004 -17.549660415913468 1.9024501472104500 7.4062639211694518E-005 7.4062639211694518E-005
-17.549751968590133 -1.1713746515659132E-004 -17.549369581740436 1.0239491750642442 0.78776674845618710 5.8344084473880293E-005
-17.549806274585023 -3.0833939595027923E-005 -17.549807250789343 1.0400277757455194 0.26384592042257610 1.5393848669223479E-005
-17.549817507500926 -8.0124700431318828E-006 -17.549818126580696 1.0801504153835586 0.25961406838939716 3.9964596811878147E-006
-17.549818642290372 -2.5205405173810892E-006 -17.549818737042020 1.0992791774436739 0.31325129258220885 1.2518961608847652E-006
-17.549819260339163 -7.8075336530914810E-007 -17.549819429703376 1.2196142665823715 0.31074328482631153 3.8901832529478053E-007
-17.549819964640886 -3.3143384814995340E-007 -17.549820011850429 1.2952513005178543 0.42595409997686245 1.6570395062544454E-007
-17.549820138170809 -1.3779517037881003E-007 -17.549820136679028 1.2898607914340328 0.41587819898734779 6.8912660551198274E-008
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.482467 0.517484 0.000030 0.000018 0.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 1 160 -17.549820 -17.568127 -17.562037 49
writing restart file (with schema): ./out/cp_51.save/
restart : 0.00s CPU 0.00s WALL ( 1 calls)
* Physical Quantities at step: 2
-17.549105544278703 -4.4142348800430968E-004 -17.549217224684064 0.95745894096269546 2.2077592707055180E-004 2.2077592707055180E-004
-17.549779033150532 -7.6337845923259471E-005 -17.549828269962436 1.4437425394230050 0.44183581113107184 9.7546710815431611E-005
-17.549785698169515 -1.0505221820018074E-004 -17.549588008775018 0.87408641889069394 0.51396314517315389 5.0135414291995343E-005
-17.549824683036661 -2.3937050161972793E-005 -17.549820660264686 0.79742767127949432 0.19636750501774322 9.8449662175500314E-006
-17.549833245468889 -4.9192926152901355E-006 -17.549833236177779 0.79648443402304314 0.19559975396374260 1.9256729699341436E-006
-17.549834858718334 -9.2444704357182608E-007 -17.549834958613776 0.85444612295709566 0.18878007998610674 3.6352869729125134E-007
-17.549835341055669 -1.9709564417602317E-007 -17.549835374210701 0.94773852397858627 0.22024410126833599 8.0065051220160614E-008
-17.549835716249326 -4.6540443943473363E-008 -17.549835731555611 1.1467008637921918 0.25408158764597766 2.0343055328974928E-008
-17.549835957755448 -1.6735736613031731E-008 -17.549835960486295 1.2345377098547132 0.39761814618922448 8.0887679477318345E-009
Pressure of Nuclei (GPa) 0.14066 2
Pressure Total (GPa) -14.95053 2
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.486740 0.513211 0.000030 0.000018 0.000000
total energy = -17.54983597058 Hartree a.u.
kinetic energy = 6.45461 Hartree a.u.
electrostatic energy = -19.81981 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 57.44769 Hartree a.u.
pseudopotential energy = -0.97652 Hartree a.u.
n-l pseudopotential energy = 3.35198 Hartree a.u.
exchange-correlation energy = -6.56009 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
Allocated memory (kb) = 18996
CELL_PARAMETERS
14.96663091 0.00000000 0.00000000
0.00000000 10.58303322 0.00000000
0.00000000 0.00000000 5.29123315
System Density [g/cm^3] : 2.8859933084
System Volume [A.U.^3] : 838.0908635324
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
64.60154547 0.24996259 0.21845831
0.24996259 26.52232860 -0.12316264
0.21845742 -0.12316262 -135.97545378
ATOMIC_POSITIONS
Al 0.38626970863956E+01 0.25333075419631E+01 0.17578275043070E+00
Al 0.11167351673442E+02 0.24804750233495E+01 0.15009797530702E+00
Al 0.36152308751572E+01 0.77929914630367E+01 -0.30067589073255E+00
Al 0.11241339853677E+02 0.78333913549487E+01 0.62517138330849E-01
Al -0.34121697952756E-01 0.12383713226001E+00 0.26513552172954E+01
Al 0.75136476066854E+01 0.18827441774364E+00 0.26367141445006E+01
Al -0.46701812395889E-01 0.54180222745725E+01 0.25960486286593E+01
Al 0.75804491360993E+01 0.53786114667384E+01 0.26113822245629E+01
ATOMIC_VELOCITIES
Al -0.63033286393022E-04 -0.92396255285006E-04 0.10983917844702E-03
Al -0.13386943166317E-03 -0.80352326515270E-04 -0.18949074738902E-04
Al 0.15857231091308E-03 -0.99073951714609E-04 -0.94296527552110E-04
Al 0.25330217217148E-03 -0.43148036392215E-05 -0.36678647774408E-04
Al 0.19826737139486E-04 0.26241805414576E-04 0.23419231126548E-04
Al 0.15560204816395E-04 0.21194521923773E-03 0.26822027200474E-04
Al -0.11953211679432E-03 0.69828280454825E-04 0.22544790602301E-04
Al -0.13082659018994E-03 -0.31877967952921E-04 -0.32700977310969E-04
Forces acting on atoms (au):
Al -0.14701287543718E-01 -0.21603358973406E-02 -0.39889245704280E-02
Al 0.13626684754758E-01 0.41943813066719E-02 -0.47695388716183E-02
Al 0.17542195172543E-01 -0.31073206278468E-03 0.54735046812635E-02
Al -0.26347550614893E-02 -0.35080303469552E-02 -0.25001496474711E-02
Al 0.76705903360354E-02 0.11638201746660E-01 0.89257527351251E-03
Al -0.10872396610261E-01 -0.18259322516255E-01 0.29303515228347E-02
Al 0.28619813543830E-02 -0.97424190425107E-02 0.24451415265683E-03
Al -0.13492514772488E-01 0.18148057996847E-01 0.17175086025102E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.59E+02 1.2319E-05
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 2 158 -17.549836 -17.568064 -17.562037 10
writing restart file (with schema): ./out/cp_51.save/
restart : 0.00s CPU 0.01s WALL ( 2 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 6.45453 6.45453 (AU)
epot : -27.35614 -27.35614 (AU)
total energy : -17.54983 -17.54983 (AU)
temperature : 159.41315 159.41315 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -17.56204 -17.56204 (AU)
pressure : -14.95626 -14.95626 (Gpa)
volume : 838.09086 838.09086 (AU)
Called by MAIN_LOOP:
initialize : 0.04s CPU 0.05s WALL ( 1 calls)
main_loop : 5.03s CPU 5.05s WALL ( 2 calls)
cpr_total : 5.03s CPU 5.06s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 5.03s CPU 5.06s WALL ( 2 calls)
move_electro : 5.02s CPU 5.05s WALL ( 2 calls)
Called by move_electrons:
rhoofr : 1.61s CPU 1.62s WALL ( 590 calls)
vofrho : 1.98s CPU 1.98s WALL ( 474 calls)
dforce : 0.57s CPU 0.57s WALL ( 1416 calls)
calphi : 0.00s CPU 0.00s WALL ( 59 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
gram : 0.10s CPU 0.10s WALL ( 117 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 64 calls)
nlfq : 0.01s CPU 0.01s WALL ( 2 calls)
nlsm1 : 0.37s CPU 0.37s WALL ( 405 calls)
nlsm2 : 0.01s CPU 0.01s WALL ( 4 calls)
fft : 0.36s CPU 0.36s WALL ( 1540 calls)
ffts : 0.38s CPU 0.38s WALL ( 1064 calls)
fftw : 1.15s CPU 1.17s WALL ( 7552 calls)
betagx : 0.03s CPU 0.03s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.10s CPU 0.10s WALL ( 117 calls)
nlinit : 0.04s CPU 0.04s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.00s CPU 0.00s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 3 calls)
calbec : 0.37s CPU 0.37s WALL ( 405 calls)
caldbec_bgrp : 0.02s CPU 0.02s WALL ( 2 calls)
exch_corr : 0.93s CPU 0.93s WALL ( 474 calls)
runcg_uspp : 5.02s CPU 5.05s WALL ( 2 calls)
inner_loop : 3.10s CPU 3.12s WALL ( 59 calls)
rotate : 0.10s CPU 0.10s WALL ( 474 calls)
calcmt : 0.00s CPU 0.00s WALL ( 116 calls)
pc2 : 0.09s CPU 0.09s WALL ( 171 calls)
pcdaga2 : 0.03s CPU 0.03s WALL ( 57 calls)
xminus1 : 0.00s CPU 0.00s WALL ( 114 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 2 calls)
CP : 5.07s CPU 5.11s WALL
This run was terminated on: 16:59:59 26Jan2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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