<?xml version="1.0" encoding="UTF-8"?>
<fpmd:simulation xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
<uuid> 88f85034-575c-11ef-a84c-b083fee322da </uuid>

                   ============================
                   I qbox rel1_78_2           I
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                   I http://qboxcode.org      I
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<release> rel1_78_2 elegie_mvapich2  </release>
<user> fgygi </user>
<sysname> Linux </sysname>
<nodename> compute-0-13.local </nodename>
<start_time> 2024-08-10T21:07:21Z </start_time>
 MPIdata::comm: 128x1x1x1
<mpi_processes count="128">
<process id="0"> compute-0-13.local </process> (0,0,0,0)
<process id="1"> compute-0-13.local </process> (1,0,0,0)
<process id="2"> compute-0-13.local </process> (2,0,0,0)
<process id="3"> compute-0-13.local </process> (3,0,0,0)
<process id="4"> compute-0-13.local </process> (4,0,0,0)
<process id="5"> compute-0-13.local </process> (5,0,0,0)
<process id="6"> compute-0-13.local </process> (6,0,0,0)
<process id="7"> compute-0-13.local </process> (7,0,0,0)
<process id="8"> compute-0-13.local </process> (8,0,0,0)
<process id="9"> compute-0-13.local </process> (9,0,0,0)
<process id="10"> compute-0-13.local </process> (10,0,0,0)
<process id="11"> compute-0-13.local </process> (11,0,0,0)
<process id="12"> compute-0-13.local </process> (12,0,0,0)
<process id="13"> compute-0-13.local </process> (13,0,0,0)
<process id="14"> compute-0-13.local </process> (14,0,0,0)
<process id="15"> compute-0-13.local </process> (15,0,0,0)
<process id="16"> compute-0-15.local </process> (16,0,0,0)
<process id="17"> compute-0-15.local </process> (17,0,0,0)
<process id="18"> compute-0-15.local </process> (18,0,0,0)
<process id="19"> compute-0-15.local </process> (19,0,0,0)
<process id="20"> compute-0-15.local </process> (20,0,0,0)
<process id="21"> compute-0-15.local </process> (21,0,0,0)
<process id="22"> compute-0-15.local </process> (22,0,0,0)
<process id="23"> compute-0-15.local </process> (23,0,0,0)
<process id="24"> compute-0-15.local </process> (24,0,0,0)
<process id="25"> compute-0-15.local </process> (25,0,0,0)
<process id="26"> compute-0-15.local </process> (26,0,0,0)
<process id="27"> compute-0-15.local </process> (27,0,0,0)
<process id="28"> compute-0-15.local </process> (28,0,0,0)
<process id="29"> compute-0-15.local </process> (29,0,0,0)
<process id="30"> compute-0-15.local </process> (30,0,0,0)
<process id="31"> compute-0-15.local </process> (31,0,0,0)
<process id="32"> compute-0-0.local </process> (32,0,0,0)
<process id="33"> compute-0-0.local </process> (33,0,0,0)
<process id="34"> compute-0-0.local </process> (34,0,0,0)
<process id="35"> compute-0-0.local </process> (35,0,0,0)
<process id="36"> compute-0-0.local </process> (36,0,0,0)
<process id="37"> compute-0-0.local </process> (37,0,0,0)
<process id="38"> compute-0-0.local </process> (38,0,0,0)
<process id="39"> compute-0-0.local </process> (39,0,0,0)
<process id="40"> compute-0-0.local </process> (40,0,0,0)
<process id="41"> compute-0-0.local </process> (41,0,0,0)
<process id="42"> compute-0-0.local </process> (42,0,0,0)
<process id="43"> compute-0-0.local </process> (43,0,0,0)
<process id="44"> compute-0-0.local </process> (44,0,0,0)
<process id="45"> compute-0-0.local </process> (45,0,0,0)
<process id="46"> compute-0-0.local </process> (46,0,0,0)
<process id="47"> compute-0-0.local </process> (47,0,0,0)
<process id="48"> compute-0-2.local </process> (48,0,0,0)
<process id="49"> compute-0-2.local </process> (49,0,0,0)
<process id="50"> compute-0-2.local </process> (50,0,0,0)
<process id="51"> compute-0-2.local </process> (51,0,0,0)
<process id="52"> compute-0-2.local </process> (52,0,0,0)
<process id="53"> compute-0-2.local </process> (53,0,0,0)
<process id="54"> compute-0-2.local </process> (54,0,0,0)
<process id="55"> compute-0-2.local </process> (55,0,0,0)
<process id="56"> compute-0-2.local </process> (56,0,0,0)
<process id="57"> compute-0-2.local </process> (57,0,0,0)
<process id="58"> compute-0-2.local </process> (58,0,0,0)
<process id="59"> compute-0-2.local </process> (59,0,0,0)
<process id="60"> compute-0-2.local </process> (60,0,0,0)
<process id="61"> compute-0-2.local </process> (61,0,0,0)
<process id="62"> compute-0-2.local </process> (62,0,0,0)
<process id="63"> compute-0-2.local </process> (63,0,0,0)
<process id="64"> compute-0-14.local </process> (64,0,0,0)
<process id="65"> compute-0-14.local </process> (65,0,0,0)
<process id="66"> compute-0-14.local </process> (66,0,0,0)
<process id="67"> compute-0-14.local </process> (67,0,0,0)
<process id="68"> compute-0-14.local </process> (68,0,0,0)
<process id="69"> compute-0-14.local </process> (69,0,0,0)
<process id="70"> compute-0-14.local </process> (70,0,0,0)
<process id="71"> compute-0-14.local </process> (71,0,0,0)
<process id="72"> compute-0-14.local </process> (72,0,0,0)
<process id="73"> compute-0-14.local </process> (73,0,0,0)
<process id="74"> compute-0-14.local </process> (74,0,0,0)
<process id="75"> compute-0-14.local </process> (75,0,0,0)
<process id="76"> compute-0-14.local </process> (76,0,0,0)
<process id="77"> compute-0-14.local </process> (77,0,0,0)
<process id="78"> compute-0-14.local </process> (78,0,0,0)
<process id="79"> compute-0-14.local </process> (79,0,0,0)
<process id="80"> compute-0-4.local </process> (80,0,0,0)
<process id="81"> compute-0-4.local </process> (81,0,0,0)
<process id="82"> compute-0-4.local </process> (82,0,0,0)
<process id="83"> compute-0-4.local </process> (83,0,0,0)
<process id="84"> compute-0-4.local </process> (84,0,0,0)
<process id="85"> compute-0-4.local </process> (85,0,0,0)
<process id="86"> compute-0-4.local </process> (86,0,0,0)
<process id="87"> compute-0-4.local </process> (87,0,0,0)
<process id="88"> compute-0-4.local </process> (88,0,0,0)
<process id="89"> compute-0-4.local </process> (89,0,0,0)
<process id="90"> compute-0-4.local </process> (90,0,0,0)
<process id="91"> compute-0-4.local </process> (91,0,0,0)
<process id="92"> compute-0-4.local </process> (92,0,0,0)
<process id="93"> compute-0-4.local </process> (93,0,0,0)
<process id="94"> compute-0-4.local </process> (94,0,0,0)
<process id="95"> compute-0-4.local </process> (95,0,0,0)
<process id="96"> compute-0-5.local </process> (96,0,0,0)
<process id="97"> compute-0-5.local </process> (97,0,0,0)
<process id="98"> compute-0-5.local </process> (98,0,0,0)
<process id="99"> compute-0-5.local </process> (99,0,0,0)
<process id="100"> compute-0-5.local </process> (100,0,0,0)
<process id="101"> compute-0-5.local </process> (101,0,0,0)
<process id="102"> compute-0-5.local </process> (102,0,0,0)
<process id="103"> compute-0-5.local </process> (103,0,0,0)
<process id="104"> compute-0-5.local </process> (104,0,0,0)
<process id="105"> compute-0-5.local </process> (105,0,0,0)
<process id="106"> compute-0-5.local </process> (106,0,0,0)
<process id="107"> compute-0-5.local </process> (107,0,0,0)
<process id="108"> compute-0-5.local </process> (108,0,0,0)
<process id="109"> compute-0-5.local </process> (109,0,0,0)
<process id="110"> compute-0-5.local </process> (110,0,0,0)
<process id="111"> compute-0-5.local </process> (111,0,0,0)
<process id="112"> compute-0-6.local </process> (112,0,0,0)
<process id="113"> compute-0-6.local </process> (113,0,0,0)
<process id="114"> compute-0-6.local </process> (114,0,0,0)
<process id="115"> compute-0-6.local </process> (115,0,0,0)
<process id="116"> compute-0-6.local </process> (116,0,0,0)
<process id="117"> compute-0-6.local </process> (117,0,0,0)
<process id="118"> compute-0-6.local </process> (118,0,0,0)
<process id="119"> compute-0-6.local </process> (119,0,0,0)
<process id="120"> compute-0-6.local </process> (120,0,0,0)
<process id="121"> compute-0-6.local </process> (121,0,0,0)
<process id="122"> compute-0-6.local </process> (122,0,0,0)
<process id="123"> compute-0-6.local </process> (123,0,0,0)
<process id="124"> compute-0-6.local </process> (124,0,0,0)
<process id="125"> compute-0-6.local </process> (125,0,0,0)
<process id="126"> compute-0-6.local </process> (126,0,0,0)
<process id="127"> compute-0-6.local </process> (127,0,0,0)
</mpi_processes>
<omp_max_threads> 1 </omp_max_threads>
[qbox] <cmd>load gs.xml</cmd>
 LoadCmd: loading from gs.xml
 XMLGFPreprocessor: reading from gs.xml size: 725940075
 XMLGFPreprocessor: read time: 7.615
 XMLGFPreprocessor: local read rate: 0.7103 MB/s  aggregate read rate: 90.91 MB/s
 XMLGFPreprocessor: tag fixing time: 0.01533
 XMLGFPreprocessor: segment definition time: 0.07186
 XMLGFPreprocessor: boundary adjustment time: 0.09543
 XMLGFPreprocessor: transcoding time: 0.01076
 XMLGFPreprocessor: data redistribution time: 0.1207
 XMLGFPreprocessor: XML compacting time: 0.0018
 XMLGFPreprocessor: total time: 7.947
 xmlcontent.size(): 161131
 Starting XML parsing

Warning at file , line 0, char 0
  Message: unable to open primary document entity 'sample.xsd'

 species oxygen:
<species name="oxygen">
 <description>

 O_ONCV_PBE-1.2

 This pseudopotential file has been produced using the code
 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
 The code is available through a link at URL www.mat-simresearch.com.
 Documentation with the package provides a full discription of the
 input data below.


 While it is not required under the terms of the GNU GPL, it is
 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
 in any publication using these pseudopotentials.


 Copyright 2015 The Regents of the University of California
 
 This work is licensed under the Creative Commons Attribution-ShareAlike 
 4.0 International License. To view a copy of this license, visit 
 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to 
 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
 
 This pseudopotential is part of the Schlipf-Gygi norm-conserving 
 pseudopotential library. Its construction parameters were tuned to 
 reproduce materials of a training set with very high accuracy and 
 should be suitable as a general purpose pseudopotential to treat a 
 variety of different compounds. For details of the construction and 
 testing of the pseudopotential please refer to:
 
 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
 http://dx.doi.org/10.1016/j.cpc.2015.05.011
 
 We kindly ask that you include this reference in all publications 
 associated to this pseudopotential.


Input file for PP generation:

# ATOM AND REFERENCE CONFIGURATION
# atsym  z    nc    nv    iexc   psfile
  O  8.00     1     2     4      fpmd
#
#   n    l    f        energy (Ha)
    1    0    2.00
    2    0    2.00
    2    1    4.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    1
#
#   l,   rc,     ep,   ncon, nbas, qcut
    0   1.29195  -0.88057    5    8   8.98916
    1   1.47310  -0.33187    5    8   9.14990
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   0.90330      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.51851
    1    2   1.53631
#
# MODEL CORE CHARGE
# icmod, fcfact
    0   0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
   -5.00    3.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.00    0.01
#
# TEST CONFIGURATIONS
# ncnf
    0
# nvcnf
#   n    l    f
 </description>
 <symbol>O</symbol>
 <atomic_number>8</atomic_number>
 <mass>16</mass>
 <norm_conserving_semilocal_pseudopotential>
 <valence_charge>6</valence_charge>
 <mesh_spacing>0.01</mesh_spacing>
 </norm_conserving_semilocal_pseudopotential>
</species>
 SLPP semilocal potential
 rcps_ =   1.5

 species hydrogen:
<species name="hydrogen">
 <description>

 H_ONCV_PBE-1.2

 This pseudopotential file has been produced using the code
 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
 The code is available through a link at URL www.mat-simresearch.com.
 Documentation with the package provides a full discription of the
 input data below.


 While it is not required under the terms of the GNU GPL, it is
 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
 in any publication using these pseudopotentials.


 Copyright 2015 The Regents of the University of California
 
 This work is licensed under the Creative Commons Attribution-ShareAlike 
 4.0 International License. To view a copy of this license, visit 
 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to 
 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
 
 This pseudopotential is part of the Schlipf-Gygi norm-conserving 
 pseudopotential library. Its construction parameters were tuned to 
 reproduce materials of a training set with very high accuracy and 
 should be suitable as a general purpose pseudopotential to treat a 
 variety of different compounds. For details of the construction and 
 testing of the pseudopotential please refer to:
 
 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
 http://dx.doi.org/10.1016/j.cpc.2015.05.011
 
 We kindly ask that you include this reference in all publications 
 associated to this pseudopotential.


Input file for PP generation:

# ATOM AND REFERENCE CONFIGURATION
# atsym  z    nc    nv    iexc   psfile
  H  1.00     0     1     4      fpmd
#
#   n    l    f        energy (Ha)
    1    0    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    0
#
#   l,   rc,     ep,   ncon, nbas, qcut
    0   1.13748  -0.23860    5    8   9.72141
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   0.49352      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.27464
#
# MODEL CORE CHARGE
# icmod, fcfact
    0   0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
   -5.00    3.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.00    0.01
#
# TEST CONFIGURATIONS
# ncnf
    0
# nvcnf
#   n    l    f
 </description>
 <symbol>D</symbol>
 <atomic_number>1</atomic_number>
 <mass>2.014</mass>
 <norm_conserving_semilocal_pseudopotential>
 <valence_charge>1</valence_charge>
 <mesh_spacing>0.01</mesh_spacing>
 </norm_conserving_semilocal_pseudopotential>
</species>
 SLPP semilocal potential
 rcps_ =   1.5
 WavefunctionHandler::startElement: wavefunction nspin=1 nel=512 nempty=0
 grid: 64 64 64
 WavefunctionHandler::startElement: slater_determinant
 kpoint=0 0 0 weight=1 size=256
 WavefunctionHandler::endElement: slater_determinant
 XML parsing done
 SampleReader: read time: 8.189 s
[qbox] <cmd>set xc PBE</cmd>
[qbox] <cmd>set wf_dyn PSDA</cmd>
[qbox] <cmd>set atoms_dyn MD</cmd>
[qbox] <cmd>set dt 10</cmd>
[qbox] <cmd>set thermostat BDP</cmd>
[qbox] <cmd>set th_temp 400</cmd>
[qbox] <cmd>set th_time 10000</cmd>
[qbox] <cmd>run 10 5</cmd>
 EnergyFunctional: <np0v> 128 </np0v>  <np1v> 128 </np1v>  <np2v> 128 </np2v>
 EnergyFunctional: vft->np012(): 2097152
<wavefunction ecut="32.5" nspin="1" nel="512" nempty="0">
<cell a="23.460000 0.000000 0.000000"
      b="0.000000 23.460000 0.000000"
      c="0.000000 0.000000 23.460000"/>
 reciprocal lattice vectors
 0.267825 0.000000 0.000000
 0.000000 0.267825 0.000000
 0.000000 0.000000 0.267825
<refcell a="0.000000 0.000000 0.000000"
         b="0.000000 0.000000 0.000000"
         c="0.000000 0.000000 0.000000"/>
<grid nx="64" ny="64" nz="64"/>
<slater_determinant kpoint="0 0 0" size="256">
 sdcontext: 128x1
 basis size: 57213
 c dimensions: 61440x256   (480x256 blocks)
 <density_matrix form="diagonal" size="256"/>
</slater_determinant>
</wavefunction>
<net_charge> 0 </net_charge>
<iteration count="1">
  <electronic_charge ispin="0"> 512.00000000 </electronic_charge>
  <ekin>       794.28456728 </ekin>
  <econf>        0.00000000 </econf>
  <eps>      -1111.66148390 </eps>
  <enl>        -54.68746876 </enl>
  <ecoul>     -456.01957538 </ecoul>
  <exc>       -270.77865689 </exc>
  <esr>         92.85158837 </esr>
  <eself>      646.81841729 </eself>
  <ets>          0.00000000 </ets>
  <eexf>         0.00000000 </eexf>
  <etotal>   -1098.86261765 </etotal>
  <epv>          0.00000000 </epv>
  <eefield>      0.00000000 </eefield>
  <enthalpy> -1098.86261765 </enthalpy>
<atomset>
<unit_cell 
    a=" 23.46000000   0.00000000   0.00000000"
    b="  0.00000000  23.46000000   0.00000000"
    c="  0.00000000   0.00000000  23.46000000" />
  <atom name="O1" species="oxygen">
    <position> -6.48337908 6.01757097 12.37774040 </position>
    <velocity> -0.00018626 -0.00020031 0.00028804 </velocity>
    <force> 0.03852222 0.00151720 0.01861300 </force>
  </atom>
  <atom name="O2" species="oxygen">
    <position> 23.13620027 2.61155301 25.49658173 </position>
    <velocity> -0.00000852 0.00006359 -0.00023066 </velocity>
    <force> 0.00444812 -0.01133690 0.02397326 </force>
  </atom>
  <atom name="O3" species="oxygen">
    <position> -28.79530384 23.73288427 -33.09468503 </position>
    <velocity> -0.00018165 0.00012688 -0.00011929 </velocity>
    <force> 0.03472909 0.00687722 -0.02200596 </force>
  </atom>
  <atom name="O4" species="oxygen">
    <position> 13.16352729 -9.21037044 -0.60382285 </position>
    <velocity> 0.00007618 -0.00022711 0.00007599 </velocity>
    <force> 0.00202966 -0.01634984 0.02998406 </force>
  </atom>
  <atom name="O5" species="oxygen">
    <position> 6.66609866 -22.47163884 -5.68002479 </position>
    <velocity> 0.00027201 -0.00000949 -0.00049678 </velocity>
    <force> -0.00399054 0.02537197 0.01960017 </force>
  </atom>
  <atom name="O6" species="oxygen">
    <position> 8.01875291 16.93359926 5.23223206 </position>
    <velocity> 0.00009179 -0.00023123 0.00036264 </velocity>
    <force> 0.00285249 0.00607447 -0.01207030 </force>
  </atom>
  <atom name="O7" species="oxygen">
    <position> -4.61485622 -29.13618554 -18.04026819 </position>
    <velocity> -0.00001565 0.00043375 -0.00028638 </velocity>
    <force> -0.00245709 0.04016716 -0.00505379 </force>
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  <atom name="O8" species="oxygen">
    <position> 2.78492012 -14.69141749 13.53605350 </position>
    <velocity> -0.00007130 -0.00043688 0.00022492 </velocity>
    <force> 0.01029376 -0.00066779 -0.02163342 </force>
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  <atom name="O9" species="oxygen">
    <position> 2.61394758 4.40059778 -6.43900309 </position>
    <velocity> -0.00032157 -0.00002571 -0.00039207 </velocity>
    <force> 0.01072282 0.01038636 -0.00305087 </force>
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    <position> -5.19542987 -6.94634469 31.92006464 </position>
    <velocity> -0.00016703 0.00083554 0.00013367 </velocity>
    <force> 0.02604257 0.01496201 -0.04397519 </force>
  </atom>
  <atom name="H124" species="hydrogen">
    <position> -5.04129615 -6.32631592 34.81115612 </position>
    <velocity> 0.00017599 0.00103066 0.00019839 </velocity>
    <force> -0.00145687 -0.00081971 -0.00317202 </force>
  </atom>
  <atom name="H125" species="hydrogen">
    <position> -20.95138290 -9.28093907 30.23413628 </position>
    <velocity> 0.00020805 -0.00101641 0.00034568 </velocity>
    <force> 0.00171788 0.00233961 0.00530527 </force>
  </atom>
  <atom name="H126" species="hydrogen">
    <position> -20.85021605 -6.48350287 30.87717377 </position>
    <velocity> 0.00027397 0.00027953 0.00057825 </velocity>
    <force> -0.00170739 -0.00053232 0.00311266 </force>
  </atom>
  <atom name="H127" species="hydrogen">
    <position> 10.58997093 5.98575475 25.13444056 </position>
    <velocity> 0.00157174 -0.00065605 0.00012135 </velocity>
    <force> 0.02111142 0.01020460 0.02243367 </force>
  </atom>
  <atom name="H128" species="hydrogen">
    <position> 13.31922038 5.35055519 26.75732222 </position>
    <velocity> 0.00030510 -0.00041193 -0.00089931 </velocity>
    <force> -0.01200535 -0.00239450 -0.00598779 </force>
  </atom>
</atomset>
<unit_cell_a_norm> 23.460000 </unit_cell_a_norm>
<unit_cell_b_norm> 23.460000 </unit_cell_b_norm>
<unit_cell_c_norm> 23.460000 </unit_cell_c_norm>
<unit_cell_alpha>  90.000 </unit_cell_alpha>
<unit_cell_beta>   90.000 </unit_cell_beta>
<unit_cell_gamma>  90.000 </unit_cell_gamma>
<unit_cell_volume> 12911.718 </unit_cell_volume>
  <econst> -1098.49169043 </econst>
  <ekin_ion> 0.35019972 </ekin_ion>
  <temp_ion> 383.99231674 </temp_ion>
  <electronic_charge ispin="0"> 512.00000000 </electronic_charge>
  <eigenvalue_sum>  -163.09579580 </eigenvalue_sum>
  <etotal_int>   -1098.84545821 </etotal_int>
  <electronic_charge ispin="0"> 512.00000000 </electronic_charge>
  <eigenvalue_sum>  -163.10078243 </eigenvalue_sum>
  <etotal_int>   -1098.84552490 </etotal_int>
  <electronic_charge ispin="0"> 512.00000000 </electronic_charge>
  <eigenvalue_sum>  -163.10449980 </eigenvalue_sum>
  <etotal_int>   -1098.84555084 </etotal_int>
  <electronic_charge ispin="0"> 512.00000000 </electronic_charge>
  <eigenvalue_sum>  -163.10561939 </eigenvalue_sum>
  <etotal_int>   -1098.84555495 </etotal_int>
  <electronic_charge ispin="0"> 512.00000000 </electronic_charge>
  <eigenvalue_sum>  -163.10658188 </eigenvalue_sum>
  <etotal_int>   -1098.84555685 </etotal_int>
<timing name="iteration"       min="2.084" max="2.100"/>
</iteration>
<timing name="align"           min="0.209" max="0.370"/>
<timing name="charge"          min="4.991" max="5.908"/>
<timing name="energy"          min="10.751" max="10.761"/>
<timing name="gram"            min="0.031" max="0.049"/>
<timing name="lowdin"          min="0.311" max="0.323"/>
<timing name="ortho_align"     min="1.132" max="1.917"/>
<timing name="psda_prec"       min="0.042" max="0.050"/>
<timing name="psda_residual"   min="0.551" max="1.346"/>
<timing name="psda_update_wf"  min="0.135" max="0.146"/>
<timing name="update_vhxc"     min="1.269" max="1.280"/>
<timing name="wf_update"       min="2.701" max="3.494"/>
<timing name="ekin"            min="0.089" max="0.099"/>
<timing name="exc"             min="1.137" max="1.148"/>
<timing name="hpsi"            min="7.709" max="7.722"/>
<timing name="nonlocal"        min="2.872" max="2.884"/>
<timing name="charge_compute"  min="4.879" max="5.796"/>
<timing name="charge_integral" min="0.008" max="0.012"/>
<timing name="charge_rowsum"   min="0.002" max="0.003"/>
<timing name="charge_vft"      min="0.094" max="0.099"/>
[qbox] <cmd>save md.xml</cmd>
 SampleWriter: write time: 14.250 s
 SampleWriter: file size: 1451744725
 SampleWriter: aggregate write rate: 97.16 MB/s
[qbox]  End of command stream 
<real_time> 44.45 </real_time>
<end_time> 2024-08-10T21:08:05Z </end_time>
</fpmd:simulation>
