<div>Hi all,</div><div>This was solved, thank you very much!</div><div><br /></div><div>Niccolò<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 22 luglio 2024 alle 12:06:01 UTC+2 Krack Matthias ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Can you try to comment the lines COORD_FILE_NAME and COORD_FILE_FORMAT in the .restart file?<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Maybe, I am mistaken and the .restart file does not work in all cases as is.<u></u><u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Niccolò Di Eugenio <<a href data-email-masked rel="nofollow">niccolod...@gmail.com</a>><br>
<b>Date: </b>Monday, 22 July 2024 at 11:49<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>Re: [CP2K:20478] CP2K Restart<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I did not, this is how it came out. The files in my folder are:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Ba2Y1Cu3O6_mp-1021507.inp  Ba2Y1Cu3O6.sh          BaYCuOopt-1_3.restart  BaYCuOopt-1_6.restart  BaYCuOopt-1.restart        BaYCuOopt-pos-1.xyz          template.inp<br>
Ba2Y1Cu3O6_mp-1021507.out  BaYCuOopt-1_1.restart  BaYCuOopt-1_4.restart  BaYCuOopt-1_7.restart  BaYCuOopt-1.restart.bak-1  BaYCuOopt-RESTART.wfn<br>
Ba2Y1Cu3O6_mp-1021507.xyz  BaYCuOopt-1_2.restart  BaYCuOopt-1_5.restart  BaYCuOopt-1_8.restart  BaYCuOopt-BFGS.Hessian     BaYCuOopt-RESTART.wfn.bak-1<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">And I am running the BaYCuOopt-1_8.restart with the command srun /project/ML_YBCO/nic/cp2k/exe/CRAY-XC50-gcc/cp2k.psmp BaYCuOopt-1_8.restart > Ba2Y1Cu3O6_mp-1021507.out<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Niccolò<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Il giorno lunedì 22 luglio 2024 alle 11:37:46 UTC+2 Krack Matthias ha scritto:<u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt">The .restart file written by CP2K should run as is. Did you change that file by hand?</span><u></u><u></u></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Niccolò Di Eugenio <<span><a href data-email-masked rel="nofollow">niccolod...@gmail.com</a></span>><br>
<b>Date: </b>Monday, 22 July 2024 at 11:28<br>
<b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br>
<b>Subject: </b>Re: [CP2K:20476] CP2K Restart</span><u></u><u></u></p>
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Hi all and thanks Mr. Krack for your kind response,<u></u><u></u></p>
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I am sorry: that was the input file used to run the cp2k calculation before the HPC wall time. When restarting, I am calling the .restart file that looks like this:<u></u><u></u></p>
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 <u></u><u></u></p>
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# Version information for this restart file<br>
 # current date 2024-07-17 19:40:31.049<br>
 # current working dir /project/ML_YBCO/nic/cp2k/YBCO/Ba2Y1Cu3O6_mp-1021507<br>
 # Program compiled at                              Tue Jul  9 18:29:51 JST 2024<br>
 # Program compiled on                                                      csc3<br>
 # Program compiled for                                            CRAY-XC50-gcc<br>
 # Source code revision number                                       git:b4a17a5<br>
 &GLOBAL<br>
   PREFERRED_DIAG_LIBRARY SCALAPACK<br>
   PRINT_LEVEL MEDIUM<br>
   PROJECT_NAME "BaYCuOopt"<br>
   RUN_TYPE CELL_OPT<br>
 &END GLOBAL<br>
 &MOTION<br>
   &CELL_OPT<br>
     OPTIMIZER BFGS<br>
     STEP_START_VAL 8<br>
     EXTERNAL_PRESSURE  1.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000 \<br>
       1.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000  1.0000000000000000E+000<br>
     KEEP_ANGLES T<br>
     KEEP_SYMMETRY T<br>
   &END CELL_OPT<br>
 &END MOTION<br>
 &FORCE_EVAL<br>
   METHOD QS<br>
   STRESS_TENSOR ANALYTICAL<br>
   &DFT<br>
     BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH<br>
     POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
     &SCF<br>
       MAX_SCF 200<br>
       EPS_SCF  9.9999999999999995E-007<br>
       CHOLESKY INVERSE<br>
       SCF_GUESS ATOMIC<br>
       ADDED_MOS 2000<br>
       &DIAGONALIZATION T<br>
         ALGORITHM STANDARD<br>
       &END DIAGONALIZATION<br>
       &SMEAR T<br>
         METHOD FERMI_DIRAC<br>
         ELECTRONIC_TEMPERATURE  2.0000000000000000E+003<br>
       &END SMEAR<br>
       &MIXING T<br>
         METHOD BROYDEN_MIXING<br>
         ALPHA  2.0000000000000001E-001<br>
         BETA  1.5000000000000000E+000<br>
         NBUFFER 15<br>
       &END MIXING<br>
     &END SCF<br>
     &QS<br>
       EPS_PGF_ORB  9.9999999999999998E-017<br>
       METHOD GPW<br>
     &END QS<br>
     &MGRID<br>
       NGRIDS 5<br>
       CUTOFF  4.0000000000000000E+002<u></u><u></u></p>
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REL_CUTOFF  8.0000000000000000E+001<br>
     &END MGRID<br>
     &XC<br>
       DENSITY_CUTOFF  1.0000000000000000E-010<br>
       GRADIENT_CUTOFF  1.0000000000000000E-010<br>
       TAU_CUTOFF  1.0000000000000000E-010<br>
       &XC_FUNCTIONAL NO_SHORTCUT<br>
         &PBE T<br>
         &END PBE<br>
       &END XC_FUNCTIONAL<br>
     &END XC<br>
     &POISSON<br>
       POISSON_SOLVER PERIODIC<br>
       PERIODIC XYZ<br>
     &END POISSON<br>
   &END DFT<br>
   &SUBSYS<br>
     &CELL<br>
       A  2.8184601333333330E+001  0.0000000000000000E+000  0.0000000000000000E+000<br>
       B  0.0000000000000000E+000  2.8184601333333330E+001  0.0000000000000000E+000<br>
       C  0.0000000000000000E+000  0.0000000000000000E+000  2.8184601333333330E+001<br>
       PERIODIC XYZ<br>
       MULTIPLE_UNIT_CELL 1 1 1<br>
       SYMMETRY CUBIC<br>
     &END CELL<br>
     &COORD<br>
       Ba  2.0881355223116063E+000  2.1081336076904886E+000  1.0731644357464377E+001<br>
       Ba  2.1105353811046417E+000  2.1050866536731037E+000  1.9416636361470143E+000<br>
       Y  2.0978449531699890E+000  2.0865232904996378E+000  6.5189374554766406E+000<br>
       Cu -8.5497041237671094E-003 -5.2291919964740198E-003  8.2677063595696030E+000<br>
       Cu -6.1654838371616076E-003 -2.5558110197782817E-003  4.6274667132335576E+000<br>
       Cu  7.2188942183468640E-003 -1.5860703738888510E-002 -2.0735700509928981E-001<br>
       O -9.2063279084127236E-004  2.1144441548333401E+000 -1.0811122621217063E-001<br>
       O  2.0922308957407263E+000  1.1438570991530483E-002  7.9708449287024701E+000<br>
       O  2.0919516195129284E+000  8.4705075099355594E-003  4.8674895316140319E+000<br>
       O -1.4222229365387621E-002  2.1116784982821857E+000  7.8242627460067347E+000<br>
       O  7.0885470607998362E-003 -1.0359230964127018E-003  1.0562381339474765E+001<br>
       O  5.3226273407098415E-004  3.5207032981484435E-003  2.2767440065454108E+000<u></u><u></u></p>
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 <u></u><u></u></p>
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        [...]<u></u><u></u></p>
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 <u></u><u></u></p>
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&END COORD<br>
     &KIND "Ba"<br>
       BASIS_SET "DZVP-MOLOPT-PBE-GTH-q10"<br>
       POTENTIAL "GTH-PBE-q10"<br>
       &POTENTIAL<br>
         4 6<br>
           5.4000000000000004E-001 2  2.4526780700000000E+001 -2.4686700099999999E+000<br>
         4<br>
           4.9206839000000002E-001 2  9.5150929999999995E-002  1.1693184000000001E+000<br>
                                                              -1.5095835700000000E+000<br>
           3.9148929999999998E-001 2  8.0018261000000002E-001 -1.6168390699999999E+000<br>
                                                               1.9130697900000000E+000<br>
           6.7217347999999999E-001 1  3.8853100000000002E-001<br>
           3.0049773000000002E-001 1 -1.9653794520000002E+001<br>
         # Potential name: GTH-PBE-Q10 for element symbol: BA<br>
         # Potential read from the potential filename: GTH_POTENTIALS<br>
       &END POTENTIAL<br>
     &END KIND<br>
     &KIND "Y"<br>
       BASIS_SET "DZVP-MOLOPT-PBE-GTH-q11"<br>
       POTENTIAL "GTH-PBE-q11"<br>
       &POTENTIAL<br>
         4 6 1<br>
           4.7499999999999998E-001 2  1.2167769040000000E+001 -2.3285510299999999E+000<br>
         3<br>
           2.4674070000000001E-001 2  2.3450271950000001E+001 -8.3253574799999992E+000<br>
                                                               1.0747990290000001E+001<br>
           2.9656397000000001E-001 2  5.9786340100000004E+000 -5.8523496399999999E+000<br>
                                                               6.9245934800000004E+000<br>
           4.5045569000000002E-001 2  1.1874904799999999E+000 -1.3186733100000001E+000<br>
                                                               1.4952349899999999E+000<br>
         # Potential name: GTH-PBE-Q11 for element symbol: Y<br>
         # Potential read from the potential filename: GTH_POTENTIALS<br>
       &END POTENTIAL<br>
     &END KIND<br>
     &KIND "Cu"<br>
       BASIS_SET "DZVP-MOLOPT-PBE-GTH-q11"<br>
       POTENTIAL "GTH-PBE-q11"<br>
       &POTENTIAL<br>
         1 0 10<br>
           5.3000000000000003E-001 0<br>
         3<br>
           4.3135505000000002E-001 3  9.6938050699999998E+000 -6.4701653500000003E+000  1.9359521500000001E+000<br>
                                                               1.1501773960000000E+001 -4.9986069600000000E+000<br>
                                                                                        3.9675212700000002E+000<br>
           5.6139154999999996E-001 2  2.5454732999999998E+000 -7.8463572999999998E-001<br>
                                                               9.2839351999999997E-001<br>
           2.6455485000000001E-001 1 -1.2828614060000000E+001<br>
         # Potential name: GTH-PBE-Q11 for element symbol: CU<br>
         # Potential read from the potential filename: GTH_POTENTIALS<br>
       &END POTENTIAL<br>
     &END KIND<br>
     &KIND "O"<br>
       BASIS_SET "DZVP-MOLOPT-PBE-GTH-q6"<br>
       POTENTIAL "GTH-PBE-q6"<br>
       &POTENTIAL<u></u><u></u></p>
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2 4<br>
           2.4455430000000000E-001 2 -1.6667214800000000E+001  2.4873113199999999E+000<br>
         2<br>
           2.2095592000000000E-001 1  1.8337458110000000E+001<br>
           2.1133246999999999E-001 0<br>
         # Potential name: GTH-PBE-Q6 for element symbol: O<br>
         # Potential read from the potential filename: GTH_POTENTIALS<br>
       &END POTENTIAL<br>
     &END KIND<br>
     &TOPOLOGY<br>
       COORD_FILE_NAME Ba2Y1Cu3O6_mp-1021507.xyz<br>
       COORD_FILE_FORMAT XYZ<br>
       NUMBER_OF_ATOMS 768<br>
       MULTIPLE_UNIT_CELL 1 1 1<br>
     &END TOPOLOGY<br>
     &PRINT<br>
       &CELL HIGH<br>
       &END CELL<br>
     &END PRINT<br>
   &END SUBSYS<br>
   &PRINT<br>
     &FORCES SILENT<br>
     &END FORCES<br>
   &END PRINT<br>
 &END FORCE_EVAL<u></u><u></u></p>
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 <u></u><u></u></p>
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Should I follow the same advice you gave me before?<u></u><u></u></p>
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Thanks again,<u></u><u></u></p>
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 <u></u><u></u></p>
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Niccolò Di Eugenio<u></u><u></u></p>
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<u></u><u></u></p>
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 <u></u><u></u></p>
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Il giorno lunedì 22 luglio 2024 alle 11:17:04 UTC+2 Krack Matthias ha scritto:<u></u><u></u></p>
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<p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt">Hi </span>
<u></u><u></u></p>
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<p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt">Check your coordinate file and make sure that it fits the MULTIPLE_UNIT_CELLS keyword. Note, that the atomic coordinates from a run using MULTIPLE_UNIT_CELLS are expanded by CP2K to the
 full set. I guess that you will have to remove/comment the MULTIPLE_UNIT_CELL keyword to get it work.</span><u></u><u></u></p>
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<p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt">HTH</span><u></u><u></u></p>
<p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
<p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt">Matthias</span><u></u><u></u></p>
<p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Niccolò Di Eugenio <<span><a href data-email-masked rel="nofollow">niccolod...@gmail.com</a></span>><br>
<b>Date: </b>Monday, 22 July 2024 at 11:08<br>
<b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br>
<b>Subject: </b>Re: [CP2K:20474] CP2K Restart</span><u></u><u></u></p>
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<p style="margin-left:108.0pt">Hi,<u></u><u></u></p>
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<p style="margin-left:108.0pt">This is the input file I am using:<u></u><u></u></p>
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<p style="margin-left:108.0pt"> <u></u><u></u></p>
</div>
<div>
<p style="margin-left:108.0pt">&FORCE_EVAL<br>
<br>
&PRINT<br>
&FORCES<br>
<br>
&END FORCES<br>
<br>
&END PRINT<br>
  METHOD Quickstep<br>
  &DFT<br>
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH<br>
    POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
     &POISSON<br>
                POISSON_SOLVER PERIODIC<br>
                PERIODIC XYZ<br>
                &END POISSON<br>
<br>
 &MGRID<br>
      NGRIDS 5<br>
      CUTOFF 400<br>
                REL_CUTOFF 80<br>
<br>
    &END MGRID<br>
    &QS<br>
      METHOD GPW<br>
      EPS_PGF_ORB 1E-16<br>
<br>
    &END QS<br>
    &SCF<br>
      &SMEAR ON<br>
      ELECTRONIC_TEMPERATURE 2000<br>
      METHOD FERMI_DIRAC<br>
      &END SMEAR<br>
      ADDED_MOS 2000<br>
      CHOLESKY INVERSE<br>
      SCF_GUESS RESTART<br>
      EPS_SCF 1.0E-6<br>
      MAX_SCF 200<br>
<br>
      &DIAGONALIZATION  ON<br>
              ALGORITHM STANDARD<br>
            &END DIAGONALIZATION<br>
            &MIXING  T<br>
                    METHOD BROYDEN_MIXING<br>
                    ALPHA 0.2<br>
                                    BETA 1.5<br>
                    NBUFFER 15<br>
<br>
                   &END MIXING<br>
<br>
    &END SCF<br>
    &XC<br>
      &XC_FUNCTIONAL PBE<br>
      &END XC_FUNCTIONAL<br>
    &END XC<br>
<br>
  &END DFT<br>
  &SUBSYS<br>
<br>
    &TOPOLOGY<br>
MULTIPLE_UNIT_CELL 4 4 4<br>
COORD_FILE_FORMAT XYZ<br>
COORD_FILE Ba2Y1Cu3O6_mp-1021507.xyz<br>
    &END TOPOLOGY<br>
    &CELL<br>
MULTIPLE_UNIT_CELL 4 4 4<br>
    SYMMETRY CUBIC<br>
      ABC 3.886234 3.911377 11.840840<br>
      PERIODIC XYZ<br>
    &END CELL<br>
    &KIND Ba<br>
        BASIS_SET DZVP-MOLOPT-PBE-GTH-q10<br>
        POTENTIAL GTH-PBE-q10<br>
      &END KIND<br>
      &KIND Y<br>
        BASIS_SET DZVP-MOLOPT-PBE-GTH-q11<br>
        POTENTIAL GTH-PBE-q11<br>
      &END KIND<br>
      &KIND Cu<br>
        BASIS_SET DZVP-MOLOPT-PBE-GTH-q11<br>
        POTENTIAL GTH-PBE-q11<br>
      &END KIND<br>
      &KIND O<br>
        BASIS_SET DZVP-MOLOPT-PBE-GTH-q6<br>
        POTENTIAL GTH-PBE-q6<br>
      &END KIND<br>
&PRINT<br>
&CELL HIGH<br>
<br>
&END CELL<br>
&END PRINT<br>
<br>
  &END SUBSYS<br>
  STRESS_TENSOR ANALYTICAL<br>
<br>
&END FORCE_EVAL<br>
&GLOBAL<br>
  PROJECT     BaYCuOopt<br>
  RUN_TYPE    CELL_OPT<br>
  PRINT_LEVEL MEDIUM<br>
PREFERRED_DIAG_LIBRARY SL<br>
<br>
  &END GLOBAL<br>
<br>
&MOTION<br>
<br>
                &CELL_OPT<br>
<br>
                KEEP_SYMMETRY .TRUE.<br>
                OPTIMIZER BFGS<br>
                KEEP_ANGLES<br>
                EXTERNAL_PRESSURE 1 0 0 0 1 0 0 0 1<br>
<br>
                &END CELL_OPT<br>
<br>
&END MOTION<br>
<br>
Are there any mistakes here? It was working fine before introducing the restart.<u></u><u></u></p>
</div>
<div>
<p style="margin-left:108.0pt"> <u></u><u></u></p>
</div>
<div>
<p style="margin-left:108.0pt">Niccolò                                                                                                                                                                                                                          
                                                                                                                                                                                                                                 
<u></u><u></u></p>
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<div>
<p style="margin-left:108.0pt">Il giorno lunedì 22 luglio 2024 alle 11:04:37 UTC+2 Krack Matthias ha scritto:<u></u><u></u></p>
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<blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)">
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<div>
<p style="margin-left:108.0pt"><span lang="DE-CH" style="font-size:11.0pt">Hi</span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="DE-CH" style="font-size:11.0pt"> </span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="EN-US" style="font-size:11.0pt">There seems to be a problem reading the atomic coordinates. However, without further information, it is difficult to give further guidance.</span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="EN-US" style="font-size:11.0pt">Best</span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="EN-US" style="font-size:11.0pt">Matthias</span><u></u><u></u></p>
<p style="margin-left:108.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
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<div>
<div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor currentcolor">
<p style="margin-right:0cm;margin-bottom:12.0pt;margin-left:144.0pt">
<b><span style="color:black">From: </span></b><span style="color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Niccolò Di Eugenio <<span><a href data-email-masked rel="nofollow">niccolod...@gmail.com</a></span>><br>
<b>Date: </b>Monday, 22 July 2024 at 10:45<br>
<b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br>
<b>Subject: </b>[CP2K:20471] CP2K Restart</span><u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt">Dear all, <u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt">I am trying to restart a DFT calculation. I am currently doing so by running the .restart file instead of the .inp file, as:<u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt"> <u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt">srun /project/ML_YBCO/nic/cp2k/exe/CRAY-XC50-gcc/cp2k.psmp BaYCuOopt-1_8.restart > Ba2Y1Cu3O6_mp-1021507.out<u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt"> <u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt">However, I am getting the following error:<u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt"> <u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt">Rank 0 [Sat Jul 20 21:02:42 2024] [c0-0c0s1n3] application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br>
<br>
Program received signal SIGABRT: Process abort signal.<br>
<br>
Backtrace for this error:<br>
#0  0x7fffeb5b849f in ???<br>
#1  0x7fffeb5b8420 in ???<br>
#2  0x7fffeb5b9a00 in ???<br>
#3  0x7fffecb8a267 in ???<br>
#4  0x7fffeca975e5 in ???<br>
#5  0x7fffecadea84 in ???<br>
#6  0x20d10af in __message_passing_MOD_mp_abort<br>
        at /project/ML_YBCO/nic/cp2k/src/mpiwrap/message_passing.F:1270<br>
#7  0x20d3d24 in __base_hooks_MOD_cp_abort<br>
        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/base_hooks.F90:76<br>
#8  0x20d3ed0 in __base_hooks_MOD_cp__a<br>
        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/base_hooks.F90:163<br>
#9  0xba743b in __atoms_input_MOD_read_atoms_input<br>
        at /project/ML_YBCO/nic/cp2k/src/atoms_input.F:122<br>
#10  0x7b82c0 in coordinate_control<br>
        at /project/ML_YBCO/nic/cp2k/src/topology.F:588<br>
#11  0x7b82c0 in __topology_MOD_topology_control<br>
        at /project/ML_YBCO/nic/cp2k/src/topology.F:197<br>
#12  0xa49e9c in __cp_subsys_methods_MOD_cp_subsys_create<br>
        at /project/ML_YBCO/nic/cp2k/src/cp_subsys_methods.F:161<br>
#13  0x90b5fa in __qs_subsys_methods_MOD_qs_subsys_create<br>
        at /project/ML_YBCO/nic/cp2k/src/qs_subsys_methods.F:98<br>
#14  0x8d2610 in __qs_environment_MOD_qs_init<br>
        at /project/ML_YBCO/nic/cp2k/src/qs_environment.F:317<br>
#15  0xafbda4 in __f77_interface_MOD_create_force_env<br>
        at /project/ML_YBCO/nic/cp2k/src/f77_interface.F:805<br>
#16  0x410d22 in cp2k_run<br>
        at /project/ML_YBCO/nic/cp2k/src/start/cp2k_runs.F:314<br>
#17  0x41464e in __cp2k_runs_MOD_run_input<br>
        at /project/ML_YBCO/nic/cp2k/src/start/cp2k_runs.F:983<br>
#18  0x40b4c6 in cp2k<br>
        at /project/ML_YBCO/nic/cp2k/src/start/cp2k.F:379<br>
#19  0x40988c in main<br>
        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/cp2k.F90:44<br>
srun: error: nid00007: task 0: Aborted<br>
srun: launch/slurm: _step_signal: Terminating StepId=1303919.0<br>
slurmstepd: error: *** STEP 1303919.0 ON nid00007 CANCELLED AT 2024-07-20T21:02:43 ***<br>
srun: error: nid00007: task 1: Terminated<br>
srun: error: nid00008: tasks 2-3: Terminated<br>
srun: Force Terminated StepId=1303919.0<u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt"> <u></u><u></u></p>
</div>
<div>
<p style="margin-left:144.0pt">How could I solve this? Thank you very much.<u></u><u></u></p>
</div>
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