<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;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <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> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <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> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Hi,<u></u><u></u></p> </div> <div> <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> </div> <div> <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> </div> <div> <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> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Niccolò<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> <div> <div> <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> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <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> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> </div> </div> <div> <div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> <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 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> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Hi all and thanks Mr. Krack for your kind response,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> 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> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> # 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> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> 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> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> [...]<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> &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> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> 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> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Should I follow the same advice you gave me before?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Thanks again,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Niccolò Di Eugenio<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Il giorno lunedì 22 luglio 2024 alle 11:17:04 UTC+2 Krack Matthias ha scritto:<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p style="margin-left:72.0pt"><span lang="EN-US" style="font-size:11.0pt">Hi </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">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> <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">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> </div> </div> <div> <div> <div> <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:108.0pt"> <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 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> </div> <div> <p style="margin-left:108.0pt">Hi,<u></u><u></u></p> </div> <div> <p style="margin-left:108.0pt">This is the input file I am using:<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">&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> </div> <div> <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> </div> <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)"> <div> <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> </div> </div> <div> <div> <div> <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> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left:144.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d488ed99-a3a2-446a-b2bc-f21abb9865bbn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/d488ed99-a3a2-446a-b2bc-f21abb9865bbn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1721749769730000&usg=AOvVaw3xKJb73P_bue4KJlKJC0bQ"> https://groups.google.com/d/msgid/cp2k/d488ed99-a3a2-446a-b2bc-f21abb9865bbn%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left:108.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left:108.0pt">To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/78230b66-fb84-4739-b3cf-8fb4891ac81bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/78230b66-fb84-4739-b3cf-8fb4891ac81bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1721749769730000&usg=AOvVaw3edeJE4GGDuWeqOMJFfjjl"> 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style="margin-left:36.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/26d05055-4351-4dd0-ad92-efa6c182d208n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/26d05055-4351-4dd0-ad92-efa6c182d208n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1721749769730000&usg=AOvVaw2mPzhMkkmrsttRjSG2TrIm"> https://groups.google.com/d/msgid/cp2k/26d05055-4351-4dd0-ad92-efa6c182d208n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3177d490-5a5b-4b8d-9323-3911acbf4987n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3177d490-5a5b-4b8d-9323-3911acbf4987n%40googlegroups.com</a>.<br />