[CP2K:4627] error : during NPT simulation
Teodoro Laino
teodor... at gmail.com
Thu Sep 26 05:29:52 UTC 2013
WIthout entering in the details of the input and looking only at the plots you sent, all is normal..
I wonder what you consider strange..
On Sep 26, 2013, at 7:01 AM, Bonakala Satyanarayana <satyanaray... at gmail.com> wrote:
> Dear Marcella Iannuzzi,
> I performed NVT simulations to the same input what I have prescribed for previous post ( NPT simulation). I ran 80 fs, however I found some of strange behaviors in temperature, Stress tensor determinant and total energy. I enclosed corresponding plots and input file. Could you please suggest me where I made mistake.
>
> &FORCE_EVAL
> METHOD Quickstep
>
> &DFT
> BASIS_SET_FILE_NAME /home1/bala/cp2k/tests/QS/BASIS_MOLOPT
> POTENTIAL_FILE_NAME /home1/bala/cp2k/tests/QS/GTH_POTENTIALS
> CHARGE = 0
> &MGRID
> CUTOFF 350
> NGRIDS 5
> REL_CUTOFF 50
> &END MGRID
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-11
> &END QS
> &SCF
> SCF_GUESS RESTART
> EPS_SCF 1.0E-7
> MAX_SCF 50
> CHOLESKY OFF
> &OT
> MINIMIZER DIIS
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> # STEPSIZE 0.05
> &END OT
> &OUTER_SCF
> EPS_SCF 1E-7
> MAX_SCF 150
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &vDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> PARAMETER_FILE_NAME /home1/bala/cp2k/tests/QS/dftd3.dat
> REFERENCE_FUNCTIONAL PBE
> REFERENCE_C9_TERM .TRUE.
> CALCULATE_C9_TERM .TRUE.
> R_CUTOFF 25.0
> &END PAIR_POTENTIAL
> &END vDW_POTENTIAL
> &XC_GRID
> XC_DERIV SPLINE2
> XC_SMOOTH_RHO NN50
> &END XC_GRID
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC 21.8620 16.2099 43.6020
> ALPHA_BETA_GAMMA 90.0 92.7540 90.0
> &CELL_REF
> ABC 22.8620 17.2099 44.6020
> ALPHA_BETA_GAMMA 90.0 126.0 90.0
> &END CELL_REF
>
> &END CELL
>
> &COORD
> @INCLUDE coor.xyz
> &END COORD
>
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q1
> &END KIND
>
> &KIND C
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q4
> &END KIND
>
> &KIND N
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q5
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
>
> &KIND Fe
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q16
> &END KIND
> &KIND Zn
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q12
> &END KIND
>
> &KIND Cd
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q12
> &END KIND
> &END SUBSYS
> STRESS_TENSOR ANALYTICAL
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT OUT-GEO-OPT
> RUN_TYPE MD
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> &MOTION
> &MD
> ENSEMBLE NVT
> STEPS 10000
> TIMESTEP 0.5
> TEMPERATURE 195.0
> &BAROSTAT
> PRESSURE 1.0
> TIMECON [wavenumber_t] 4000.
> &THERMOSTAT
> TYPE CSVR
> &END THERMOSTAT
> &END BAROSTAT
> &THERMOSTAT
> TYPE NOSE
> REGION GLOBAL
> &NOSE
> TIMECON [wavenumber_t] 4000.0
> LENGTH 3
> YOSHIDA 3
> MTS 2
> &END NOSE
> &END THERMOSTAT
> &END MD
> &PRINT
> &RESTART
> LOG_PRINT_KEY T
> &EACH
> MD 50
> &END EACH
> ADD_LAST NUMERIC
> &END RESTART
> &TRAJECTORY
> LOG_PRINT_KEY T
> &EACH
> MD 1
> &END EACH
> ADD_LAST NUMERIC
> &END TRAJECTORY
> &VELOCITIES
> LOG_PRINT_KEY T
> &EACH
> MD 1
> &END EACH
> ADD_LAST NUMERIC
> &END VELOCITIES
> &END PRINT
> &END MOTION
>
> Thank you..
>
> Thank you
>
> B.Satyanarayana, Ph. D
> Molecular modeling lab
> JNCASR
> Bangalore
>
>
> On Mon, Sep 23, 2013 at 5:21 PM, Marcella Iannuzzi <marc... at pci.uzh.ch> wrote:
> Hi
>
> As already posted before, you should run a NVT equilibration (more than a few step) and monitor also the stress tensor along the NVT
> Then you should be able to understand better what is going wrong in your system.
>
>
> regards
> Marcella
>
>
> --------------------------------------------------------------
> Marcella Iannuzzi Phone : ++41 44 635 4479
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: marc... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
>
>
>
> On Sep 23, 2013, at 12:44 PM, satya wrote:
>
>> Hi,
>> I am performing NPT simulations for periodic system. Calculations had terminated after 5 MD runs. It displayed error as follows:
>>
>> *** 15:51:55 ERRORL3 in thermostat_utils:communication_thermo_low1 ***
>> *** processor 0 :: err=-300 condition FAILED at line 1877 ***
>>
>> System energies are:
>>
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7813.110428731847605
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7813.095863475370606
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7813.041441177719207
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.690468241983581
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7805.323597671352218
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7660.983699391561458
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8324.938935873122318
>> I found barostat temperature going on increasing:
>>
>> BAROSTAT TEMP[K] = 0.214256751812E+03 0.214256751812E+03
>> BAROSTAT TEMP[K] = 0.858960883736E+03 0.536608817774E+03
>> BAROSTAT TEMP[K] = 0.201349929027E+05 0.706940351276E+04
>> BAROSTAT TEMP[K] = 0.240108654447E+06 0.653292162464E+05
>> BAROSTAT TEMP[K] = 0.218578079197E+08 0.442382495693E+07
>>
>> I enclosed corresponding input file also. Could you please explain, reasons for this error.
>>
>> Thank you..
>>
>>
>>
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>
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> <det_Stree.pdf><energy.pdf><temp.pdf>
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