<div class="gmail_quote">On Jan 20, 2008 9:15 PM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> Hi Jack, If I run that input file that's what I get: ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 0.31415 EWALD| Summation is done by: EWALD EWALD| Alpha parameter [ ANGSTROM^-1] 0.3600 EWALD| Real Space Cutoff [ ANGSTROM] 9.3720 EWALD| G-space max. Miller index 29 29 29 GENERATE| Preliminary Number of Bonds generated: 6 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 6 GENERATE| Preliminary Number of Bends generated: 4 GENERATE| Number of Bends generated: 4 GENERATE| Number of UB generated: 4 GENERATE| Preliminary Number of Torsions <div class="Ih2E3d">generated: 2 GENERATE| Number of Torsions generated: 2 GENERATE| Number of Impropers generated: 0 GENERATE| Number of 1-4 interactions generated: 2 </div> * *** ERROR in force_field_control *** * *** force field file missing *** ===== Routine Calling Stack ===== 4 force_field_control 3 fist_init 2 fist_create_force_env 1 CP2K CP2K| Abnormal program termination, stopped by process number 0 Aborted ------------------------------------------------------------------------ -------------------------------- CP2K has generated the proper topology. CP2K does not hang (at least the g95 compiled version) but gives an error because you didn't provide any parameter file (the line PARM_FILE_NAME in the input is empty). I just put a more strict control on this variable.. updating and recompiling you should be able to get the same error I get and CP2K should not hang anymore. Anyway, are you sure that you want to simulate this reaction using a classical FF? The ones we support are *mainly* non-reactive (yet!).</blockquote> <div> </div> <div>Do I understand you correctly, there are no FORCEFIELDs I can use that support reactions currently?</div> <div> </div> <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> Moreover, If you should use the 2H2O+O2.xyz, as a standard xyz file asking cp2k to generate a topology, you may get in serious trouble since what it should be an hydrogen bond between two water molecules is only 1.04 Angstrom long.. i.e. that hydrogen is at the same distance between the two oxygens. </blockquote> <div> </div> <div>So I did not displace the water molecules appropriately? I only tried to seperate them by 2 angstroms along the x-axis...maybe I should move them 1 angstrom along the y-axis as well? Should that help?</div> <div> </div> <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> Cheers Teo <div class="Ih2E3d"> On 21 Jan 2008, at 00:16, Jack Shultz wrote: > ../../../exe/Cygwin-i686-g95/cp2k.sopt -i 2H2O2_CI-NEB.inp > out.txt > > Hope this helps. Here is what I've done with my rudimentary knowledge. > > > </div>> jshultz@HYDROGEN has created process > number 0 1048 > > **** **** ****** ** PROGRAM STARTED AT > 20080120 180252.000 > ***** ** *** *** ** PROGRAM STARTED > ON HYDROGEN > ** **** ****** PROGRAM STARTED > BY jshultz > ***** ** ** ** ** PROGRAM PROCESS > ID 1048 > **** ** ******* ** PROGRAM STARTED IN /usr/src/cp2k/tests/ > NEB/regtest-1 > > CP2K| version string: CP2K version 2.0.0 > (development version) > CP2K| is freely available from http:// > <a href="http://cp2k.berlios.de/" target="_blank">cp2k.berlios.de/</a> > CP2K| Program compiled at Mon Jan 14 > 22:38:57 EST 2008 > CP2K| Program compiled > on HYDROGEN > CP2K| Program compiled for > Cygwin-i686-g95 > CP2K| Last CVS entry xray_diffraction.F/1.18/Thu Jan 3 > 23:07:09 2008 > CP2K| Input file name > 2H2O2_CI-NEB.inp > > GLOBAL| Force Environment > number 1 > GLOBAL| Basis set file > name BASIS_SET > GLOBAL| Potential file > name POTENTIAL > GLOBAL| MM Potential file name > MM_POTENTIAL > GLOBAL| Coordinate file > name 2H2O.pdb > GLOBAL| Method > name CP2K > GLOBAL| Project > name GLYGLY > GLOBAL| Preferred FFT > library FFTW3 > GLOBAL| Run type > WAVEFUNCTION_OPTIMIZATION > GLOBAL| All-to-all communication in single > precision F > GLOBAL| FFTs using library dependent > lengths F > GLOBAL| Global print > level 1 > GLOBAL| Total number of message passing > processes 1 > GLOBAL| Number of threads for this > process 1 > GLOBAL| This output is from > process 0 > > WARNING : FFT library FFTW3 is not available Trying FFTSG as a > default > > > ************* ******** *********** > ************* ********************** > **** **** **** *********** > ******** **** ******* **** > ******* **** ******* **** > **** **** **** **** > **** **** ********** **** > **** **** ******** **** > FRONTIERS IN SIMULATION TECHNOLOGY > > C.J. Mundy, S. Balasubramanian, > Ken Bagchi, J. Hutter, Ari Seitsonen > IFW Kuo, T. Laino, J. VandeVondele > Version 0.31415 > > > > > EWALD| Summation is done > by: EWALD > EWALD| Alpha parameter > [ ANGSTROM^-1] 0.3600 > EWALD| Real Space Cutoff > [ ANGSTROM] 9.3720 > EWALD| G-space max. Miller index 29 > 29 29 > > GENERATE| Preliminary Number of Bonds > generated: 6 > GENERATE| Achieved consistency in connectivity generation. > GENERATE| Number of Bonds > generated: 6 > GENERATE| Preliminary Number of Bends > generated: 4 > GENERATE| Number of Bends > generated: 4 > GENERATE| Number of UB > generated: 4 > GENERATE| Preliminary Number of Torsions <div class="Ih2E3d">> generated: 2 > GENERATE| Number of Torsions > generated: 2 > GENERATE| Number of Impropers > generated: 0 > GENERATE| Number of 1-4 interactions </div>> generated: 2<2H2O2_CI- > NEB.inp><2H2O.pdb><2H2O+O2.xyz><2H2O.xyz> <div> <div></div> <div class="Wj3C7c">