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://cp2k.berlios.de/ 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 generated: 2 GENERATE| Number of Torsions generated: 2 GENERATE| Number of Impropers generated: 0 GENERATE| Number of 1-4 interactions generated: 2