qusers/qsource

Issues

• Qdyn6p mpi error trying on intel and openmpi

  #46 opened 7 years ago by klaudia-dais
  1

• Odd behaviour when declaring three states in .fep file but not on .inp file

  #11 opened 7 years ago by esguerra
  6

• Assignment of random_seed

  #2 opened 7 years ago by crisslind
  2

• Option to choose random number seed from system random number generator

  #45 opened 7 years ago by acmnpv
  1

• restraints to out of bounds atoms will set the restraints energy to infinity

  #37 opened 8 years ago by Tdriant
  2

• Single precision builds fail test suite

  #19 opened 9 years ago by acmnpv
  4

• Ever seen and orte_init error on running qdynp?

  #18 opened 8 years ago by esguerra
  2

• QFEP is broken, with too many files

  #7 opened 10 years ago by amrein
  4

• qcalc: qangle energies too high

  #21 opened 9 years ago by fabstm
  4

• Hard coded limits in qprep and qatom

  #20 opened 9 years ago by acmnpv
  0

• Hanoch Senderowitz problem using qfep on .en files with more than 1000000 steps

  #17 opened 9 years ago by esguerra
  4

• Compiler dependent crashes

  #16 opened 9 years ago by acmnpv
  2

• Input file parsing bug

  #12 opened 9 years ago by mpurg
  2

• Order of energy files in qfep input changes results

  #15 opened 9 years ago by acmnpv
  0

• Parsing of torsion parameters

  #14 opened 9 years ago by acmnpv
  3

• Bug report on use of soft_pairs larger than 6.

  #10 opened 10 years ago by esguerra
  1

• Parallel: Shake Error after couple minutes. Serial: No error.

  #9 opened 10 years ago by amrein
  6

• -static-intel instead of -i-static which is deprecated.

  #8 opened 10 years ago by esguerra
  0

• Milestones

  #6 opened 10 years ago by acmnpv
  6

• QPREP: Solvent Recognition

  #4 opened 10 years ago by amrein
  6

• qcalc qatom arrays

  #5 opened 10 years ago by acmnpv
  1

• Qprep5: Auto GAP / TER Detection

  #3 opened 10 years ago by amrein
  6

• Not more than 80 characters of line are parsed.

  #1 opened 11 years ago by amrein
  5