October 2012 Archives by thread

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Starting: Mon Oct 1 07:57:11 UTC 2012
Ending: Wed Oct 31 09:17:27 UTC 2012
Messages: 72

• [CP2K:4069] gfortran-openMP probelm durigng the compilation   Iain Bethune
  • [CP2K:4069] gfortran-openMP probelm durigng the compilation   David T
    • [CP2K:4072] gfortran-openMP probelm durigng the compilation   Christiane Pousa
  • [CP2K:4069] gfortran-openMP probelm durigng the compilation   David T
• [CP2K:4068] Replica-Exchange Molecular Dynamics   Alin M Elena
  • [CP2K:4068] Replica-Exchange Molecular Dynamics   Janos... at googlemail.com
• constraints water qtip4p/f   Carlos
• L-edge (2p-3d transition) XAS and XES spectroscopy   Wang Wang
  • [CP2K:4077] L-edge (2p-3d transition) XAS and XES spectroscopy   hut... at pci.uzh.ch
• [CP2K:4045] Re: Energy conservation NVT/NVE simulation   paolo nicolini
• [CP2K:4059] How to configure gfortran with mpich2?   Dominik 'Rathann' Mierzejewski
  • [CP2K:4079] How to configure gfortran with mpich2?   Riping Wang
    • [CP2K:4080] How to configure gfortran with mpich2?   Sandeep Kumar Reddy
      • [CP2K:4081] How to configure gfortran with mpich2?   Alin M Elena
      • [CP2K:4082] How to configure gfortran with mpich2?   Riping Wang
• Makefile Errors in the Compilation CP2K v. 2.3 in a IBM PowerPC Cluster ??   Sidney R. Santana
  • Makefile Errors in the Compilation CP2K v. 2.3 in a IBM PowerPC Cluster ??   Matt W
  • Makefile Errors in the Compilation CP2K v. 2.3 in a IBM PowerPC Cluster ??   Sidney R. Santana
• libssm library   sandeep
  • [CP2K:4088] libssm library   Urban Borštnik
    • [CP2K:4088] libssm library   Sandeep Kumar Reddy
• some questions on gle   Hanyu
• can constrained geometry OPT be performed in CP2K?   YE-FEI LI
  • can constrained geometry OPT be performed in CP2K?   marci
• system+OH- ion: MD requires LSD. Why ?   jadefox337
  • system+OH- ion: MD requires LSD. Why ?   jadefox337
• Constraints with GEO_OPT do not work (FIST calculation)   jjf_... at yahoo.com.cn
• constraint and virtual atom   Carlos
• MD run error   satya
  • MD run error   marci
• error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92   Riping Wang
  • [CP2K:4099] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92   Sandeep Kumar Reddy
    • [CP2K:4100] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92   Riping Wang
      • [CP2K:4101] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92   Sandeep Kumar Reddy
      • [CP2K:4102] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92   Riping Wang
• cell opt of TiO2, give a wrong result, anyone help   jjf_... at yahoo.com.cn
  • cell opt of TiO2, give a wrong result, anyone help   jjf_... at yahoo.com.cn
  • [CP2K:4105] cell opt of TiO2, give a wrong result, anyone help   Sandeep Kumar Reddy
    • [CP2K:4105] cell opt of TiO2, give a wrong result, anyone help   jjf_... at yahoo.com.cn
• About PW91 XC   jjf_... at yahoo.com.cn
• MD_QS_cell_opt: structure can not updated.   Riping Wang
  • MD_QS_cell_opt: structure can not updated.   Riping Wang
• How to restart a new calculation   MR.Chem
  • [CP2K:4112] How to restart a new calculation   Hanyu
    • [CP2K:4112] How to restart a new calculation   Riping Wang
• MD-QS: temperature failed to control.   Riping Wang
  • MD-QS: temperature failed to control.   Andreas Funk
    • [CP2K:4116] Re: MD-QS: temperature failed to control.   Riping Wang
      • [CP2K:4116] Re: MD-QS: temperature failed to control.   Andreas Funk
      • [CP2K:4123] Re: MD-QS: temperature failed to control.   Riping Wang
• Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)   Dr_Nick
  • Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)   marci
    • Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)   Dr_Nick
      • Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)   flo
• updation of cp2k   hut... at pci.uzh.ch
  • updation of cp2k   Raimondas Galvelis
• which visualization software is in corperatured with cp2k   Riping Wang
  • 回复： [CP2K:4124] which visualization software is in corperatured with cp2k   shoutian sun
    • Re: 回复： [CP2K:4125] which visualization software is in corperatured with cp2k   Riping Wang
• How to calculate bulk Chemical Potential?   bharat
• installation error for intel mkl: can not find libblacs.a   Riping Wang
  • [CP2K:4129] installation error for intel mkl: can not find libblacs.a   Sandeep Kumar Reddy
    • [CP2K:4131] installation error for intel mkl: can not find libblacs.a   Riping Wang
      • [CP2K:4132] installation error for intel mkl: can not find libblacs.a   Sandeep Kumar Reddy
      • [CP2K:4133] installation error for intel mkl: can not find libblacs.a   Riping Wang
      • [CP2K:4134] installation error for intel mkl: can not find libblacs.a   Sandeep Kumar Reddy
      • [CP2K:4135] installation error for intel mkl: can not find libblacs.a   Riping Wang
• Calculating empty orbitals   efefer
• Compile error in makedepf90 (GCC, Linux i686)   DMT
• CP2K Restart problem   stclair
  • [CP2K:4138] CP2K Restart problem   Sandeep Kumar Reddy
    • [CP2K:4138] CP2K Restart problem   stclair

Last message date: Wed Oct 31 09:17:27 UTC 2012
Archived on: Thu Mar 3 11:47:30 UTC 2022

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