Hi Teo, I am very sorry about this. The file (test.tgz) is uploaded in group files. Thanks. Jun <div class="gmail_quote">On Thu, Dec 4, 2008 at 6:00 PM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> and where is your input file? What you describe has not too much sense..anyway.. Provide your input file and all files necessary to investigate the problem (i.e. run it). This is a general rule when asking for help, and I'm surprised to see that one has always to remind that. Teo <div><div></div><div class="Wj3C7c"> Jun wrote: > Hi all, > > I updated my cp2k yesterday, and did some tests on mixed multi > force_eva calcuations. I've got some problems on the outputs: > (i) When I used print_level low, the job got running. Everything > looked fine except for the empty output files corresponding to the > individual force_eva.(the overall output file, *ener file and *xyz > were fine). > (ii) Then, I tried print_low medium. I got the individual output > files, but the job stopped after initialization. The error message > is: > ============================================================= > THERMOSTAT| Thermostat Info for PARTICLES > THERMOSTAT| Type of thermostat Nose- > Hoover-Chains > THERMOSTAT| Nose-Hoover-Chain > length 3 > THERMOSTAT| Nose-Hoover-Chain time constant > [ fs] 1000.00 > THERMOSTAT| Order of Yoshida > integrator 3 > THERMOSTAT| Number of multiple time > steps 2 > THERMOSTAT| Initial Potential > Energy 0.000000 > THERMOSTAT| Initial Kinetic > Energy 0.000523 > THERMOSTAT| End of Thermostat Info for PARTICLES > > ********************** begin of velocity initialization > *********************** > Initial > Temperature 330.00 > K > COM velocity: 0.000000000000 0.000000000000 > 0.000000000000 > *********************** end of velocity initialization > ************************ > > > *** 17:07:15 WARNING in force_env_methods:mixed_energy_forces > err=-300 *** > *** ASSERTION (cond) failed at line 1203 Error (0.259964E-11) > in *** > *** computing numerical derivatives larger then > (0.100000E-11) . *** > * > *** 17:07:15 ERRORL2 in cp_result_methods:get_result_r1 > processor 0 *** > *** err=-300 Trying to access result ([DIPOLE]) which was never > stored! *** > *** /home/e89/e89/jc590/work/cp2k/makefiles/../src/ > cp_result_methods.F *** > *** line > 164 *** > * > > ===== Routine Calling Stack ===== > > 2 qs_mol_dyn_low > 1 CP2K > CP2K| Trying to access result ([DIPOLE]) which was never stored! / > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F > line 164 > CP2K| Abnormal program termination, stopped by process number 0 > CP2K| Trying to access result ([DIPOLE]) which was never stored! / > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F > line 164 > CP2K| Trying to access result ([DIPOLE]) which was never stored! / > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F > line 164 > CP2K| Abnormal program termination, stopped by process number 65 > CP2K| Abnormal program termination, stopped by process number 64 > CP2K| Trying to access result ([DIPOLE]) which was never stored! / > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F > line 164 > CP2K| Abnormal program termination, stopped by process number 14 > =================================================================== > > Does anyone know what is the problem? Any reply will be appreciated. > > Cheers, > Jun > > P.S. I will upload my inputs if necessary. > > > > </div></div></blockquote></div>