Thanks for your reply. I used 120 procs. Best regards, Nikita <div class="gmail_quote">2011/9/16 Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">just replied. Another info: how many procs did you use in your submission ? <div><div></div><div class="h5"> On Sep 16, 2011, at 8:05 AM, Nikita wrote: > Hello, Teo! > Thanks for your prompt reply! > >> concerning the input. >> When I write NPROC_REP 4 and NUMBER_OF_REPLICA 5, the program > writes >> that the number of images is 5 and the number of replicas is 30 > (?!?) > That's not possible. Please attach the corresponding output... > >> I'm trying to do CI NEB calculation but have a few questions > I sent the output on your email (there's no option to attach files in > google groups) > > ******************************************************************************* > > ******************************************************************************* > > ** > ** > ** ######## ### ## ## ######## Nudged Elastic Band > Method ** > ** ## ## ## ## ### ## ## ## String > Method ** > ** ## ## ## ## #### ## ## > ## ** > ** ######## ## ## ## ## ## ## ## Number of > Images : 5 ** > ** ## ## ######### ## #### ## ## Number of > Replicas: 30 ** > ** ## ## ## ## ## ### ## ## Number of Procs/ > Rep: 4 ** > ** ######## ## ## ## ## > ######## ** > ** T. Laino > 2009-2010 ** > > ******************************************************************************* > > ******************************************************************************* > > >> (the number of processors used in calculation was 120). >> And the second question is how to set coordinates of images > correctly? >> I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, > 4.xyz, >> 5.xyz: where the first and the last xyz correspond to optimized >> initial and final configurations, consequently, and 2,3,4 > correspond >> to some intermidiate configurations, what should I write in > &coord >> section and in &replica? > please refer to the regtest: you can find this information in > them.. > > I looked at this example and that's not clear what to write in coord > section and replica section. In this input in coord section I wrote > the initial configuration (the file start.xyz), and in replica section > I wrote coordinates of all configurations (initial, final and > intermediate). Am I right? > > Best regards, > Nikita > > On Sep 15, 11:05 am, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: >> On Sep 15, 2011, at 9:02 AM, Nikita wrote: >> >>> Dear CP2K users and developers, >> >>> I'm trying to do CI NEB calculation but have a few questions >>> concerning the input. >>> When I write NPROC_REP 4 and NUMBER_OF_REPLICA 5, the program writes >>> that the number of images is 5 and the number of replicas is 30 (?!?) >> >> That's not possible. Please attach the corresponding output... >> >>> (the number of processors used in calculation was 120). >>> And the second question is how to set coordinates of images correctly? >>> I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, 4.xyz, >>> 5.xyz: where the first and the last xyz correspond to optimized >>> initial and final configurations, consequently, and 2,3,4 correspond >>> to some intermidiate configurations, what should I write in &coord >>> section and in &replica? >> >> please refer to the regtest: you can find this information in them.. >> >> >> >> >> >> >> >>> Below is an example of my input (in coord section I wrote coordinates >>> from 1.xyz, and in replica section I wrote the other coordinates) >>> Best regards, >>> Nikita >> >>> &GLOBAL >>> PROJECT butadiene >>> PRINT_LEVEL medium >>> RUN_TYPE BAND >>> WALLTIME -1 >>> &END GLOBAL >> >>> &FORCE_EVAL >>> METHOD QUICKSTEP >>> &DFT >>> UKS .true. >>> BASIS_SET_FILE_NAME ./BASIS_MOLOPT >>> POTENTIAL_FILE_NAME ./POTENTIAL >>> CHARGE 0 >>> MULTIPLICITY 1 >>> &QS >>> EPS_DEFAULT 1.0E-12 >>> MAP_CONSISTENT >>> EXTRAPOLATION PS >>> EXTRAPOLATION_ORDER 2 >>> &END QS >>> &SCF >>> SCF_GUESS ATOMIC >>> EPS_SCF 1.0E-7 >>> MAX_SCF 40 >>> &OUTER_SCF >>> EPS_SCF 1.0E-7 >>> MAX_SCF 20 >>> &END >>> &OT >>> MINIMIZER CG >>> PRECONDITIONER FULL_ALL >>> ENERGY_GAP 0.001 >>> &END >>> &END SCF >>> &XC >>> &XC_FUNCTIONAL PBE >>> &END XC_FUNCTIONAL >>> &END XC >>> &END DFT >>> &SUBSYS >>> &CELL >>> A 15.0000 0.00000000 0.00000000 >>> B 0.00000000 15.000 0.00000000 >>> C 0.00000000 0.00000000 15.0000 >>> ALPHA_BETA_GAMMA 90.0 90.0 90.0 >>> PERIODIC XY >>> &END CELL >>> &COORD >>> C 0.000000008 -1.548391596 -0.517468642 >>> C -0.000000012 -0.733564930 0.551479348 >>> H 0.000000018 -1.165377516 -1.539680765 >>> H 0.000000030 -2.631675687 -0.399525215 >>> H -0.000000011 -1.194051595 1.543703106 >>> C 0.000000004 0.733564889 0.551479100 >>> C 0.000000063 1.548391456 -0.517468532 >>> H -0.000000009 1.194051658 1.543703205 >>> H -0.000000020 2.631675808 -0.399525172 >>> H -0.000000010 1.165377544 -1.539680891 >>> &END COORD >>> &KIND H >>> BASIS_SET DZVP-MOLOPT-GTH-q1 >>> POTENTIAL GTH-PBE-q1 >>> &END >>> &KIND C >>> BASIS_SET DZVP-MOLOPT-GTH-q4 >>> POTENTIAL GTH-PBE-q4 >>> &END >>> &END SUBSYS >>> &END FORCE_EVAL >> >>> &MOTION >>> &PRINT >>> &VELOCITIES OFF >>> &END >>> &END >>> &BAND >>> NPROC_REP 4 >>> BAND_TYPE CI-NEB >>> NUMBER_OF_REPLICA 5 >>> K_SPRING 0.05 >>> ROTATE_FRAMES T >>> &CI_NEB >>> NSTEPS_IT 5 >>> &END >>> &OPTIMIZE_BAND >>> &DIIS >>> MAX_STEPS 200 >>> MAX_SD_STEPS 10 >>> &END >>> &END >>> &REPLICA >>> COORD_FILE_NAME ./start.xyz >>> &END >>> &REPLICA >>> COORD_FILE_NAME ./1.xyz >>> &END >>> &REPLICA >>> COORD_FILE_NAME ./2.xyz >>> &END >>> &REPLICA >>> COORD_FILE_NAME ./3.xyz >>> &END >>> &REPLICA >>> COORD_FILE_NAME ./finish.xyz >>> &END >>> &PROGRAM_RUN_INFO >>> &END >>> &CONVERGENCE_INFO >>> &END >>> &END BAND >>> &END MOTION >> >>> -- >>> You received this message because you are subscribed to the Google Groups "cp2k" group. >>> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. >>> To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. >>> For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">groups.google.com/group/cp2k?hl=en</a>. > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. > For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. > -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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