<div>Hi Juerg,</div><div><br></div>Thank you for your suggestions! I just tried using FFTW alone (without NGRIDS=1), but this time error occurs even before the molecule kind section loaded completely.<br><br><div><div>10714. Molecule kind: MOL10245 Number of atoms: 3</div><div> Atom Atomic kind name</div><div> 1 OW</div><div> CP2K| condition FAILED at line 1440</div><div> CP2K| Abnormal program termination, stopped by process number 3</div><div> CP2K| condition FAILED at line 1440</div><div> CP2K| Abnormal program termination, stopped by process number 4</div><div> CP2K| condition FAILED at line 1440</div><div> CP2K| Abnormal program termination, stopped by process number 1</div></div><div><br></div><div>I will try FFTW with NGRIDS=1. Just want to make sure you did mean NGRIDS keyword in &PERIODIC subsection of &QMMM, right?</div><div><br></div><div>Thanks,</div><div><br></div><div>Yue </div><div><br>On Tuesday, July 31, 2012 4:37:17 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>I have also to guess for this one. Could be an additional
<br>constraint introduced by the QMMM solver that gets problematic
<br>for parallel jobs.
<br>Try
<br>NGRIDS 1
<br>or/and use FFTW. If the error still is there, we have
<br>to take a closer look.
<br>
<br>regards
<br>
<br>Juerg
<br>
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<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Physical Chemistry Institute FAX : ++41 44 635 6838
<br>University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a>
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<br>To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>
<br>From: Yue
<br>Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>
<br>Date: 07/31/2012 12:23AM
<br>Subject: [CP2K:3947] pw_grid_assign error
<br>
<br>Hello,
<br>
<br>I've encountered a problem with pw_grid_assign. The error message appears immediately after molecules kind info:
<br>
<br> MOLECULE KIND SET INFORMATION Total Number of bonds: 38484
<br> Total Number of bends: 14053
<br> Total Number of Urey-Bradley: 0
<br> Total Number of torsions: 22124
<br> Total Number of improper: 0
<br> Total Number of opbends: 0
<br>
<br> *****************************<wbr>******************************<wbr>**************
<br> *** 15:05:21 ERRORL2 in pw_grids:pw_grid_assign processor 0 err=-300 ***
<br> *** condition FAILED at line 1440 ***
<br> *****************************<wbr>******************************<wbr>**************
<br>
<br>
<br> ===== Routine Calling Stack =====
<br>
<br> 8 pw_grid_assign
<br> 7 pw_grid_setup
<br> 6 ewald_pw_init
<br> 5 fist_init_subsys
<br> 4 fist_init
<br> 3 fist_create_force_env
<br> 2 qmmm_create_force_env_low
<br> 1 CP2K
<br> CP2K| condition FAILED at line 1440
<br> CP2K| Abnormal program termination, stopped by process number 0
<br> CP2K| condition FAILED at line 1440
<br> CP2K| Abnormal program termination, stopped by process number 4
<br> CP2K| condition FAILED at line 1440
<br> CP2K| Abnormal program termination, stopped by process number 1
<br> CP2K| condition FAILED at line 1440
<br> CP2K| Abnormal program termination, stopped by process number 3
<br>
<br>My input is attached. Can anyone point out what's the problem here? Thank you!
<br>
<br>Best,
<br>Yue
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<br>[attachment "md-01.inp" removed by Jürg Hutter/at/UZH]</blockquote></div>