=>> Reading input =>> Reordering files Final order: 1. snapshot_com.all.out: - 2. snapshot_rec.all.out: - 3. snapshot_lig.all.out: - =>> Reading files Reading snapshot_com.all.out WARNING: Missing SURF for MS in 0 -> Taken from -1 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 1 -> Taken from 0 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 2 -> Taken from 1 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 3 -> Taken from 2 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 4 -> Taken from 3 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 5 -> Taken from 4 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 6 -> Taken from 5 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 7 -> Taken from 6 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from Reading snapshot_rec.all.out Checking consistency of CALC Checking consistency of DATA WARNING: Missing SURF for MS in 0 -> Taken from -1 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 1 -> Taken from 0 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 2 -> Taken from 1 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 3 -> Taken from 2 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 4 -> Taken from 3 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 5 -> Taken from 4 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 6 -> Taken from 5 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 7 -> Taken from 6 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from Reading snapshot_lig.all.out Checking consistency of CALC Checking consistency of DATA WARNING: Missing SURF for MS in 0 -> Taken from -1 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 1 -> Taken from 0 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 2 -> Taken from 1 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 3 -> Taken from 2 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 4 -> Taken from 3 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 5 -> Taken from 4 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 6 -> Taken from 5 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from WARNING: Missing SURF for MS in 7 -> Taken from 6 For details see: http://ambermd.org/Questions/mm_pbsa.html#check_completeness_missing_var_taken_from =>> Values of parameters TEMP = 300 R = 8.314 gammaP = 0.00542 betaP = 0.92 gammaG = 0.0072 betaG = 0.00 =>> Treat special parameters =>> Calc missing parameters Processing MM GAS Doing 1 MM ELE No values for MM_ELE existing -> Skipping For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_missing_no_value_skipping Processing MM INT Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Processing MM ELE Doing 1 MM ELENB Doing 1 MM ELE14 Doing 1 MM ELENB Doing 1 MM ELE14 Doing 1 MM ELENB Doing 1 MM ELE14 Processing MM VDW Doing 1 MM VDWNB Doing 1 MM VDW14 Doing 1 MM VDWNB Doing 1 MM VDW14 Doing 1 MM VDWNB Doing 1 MM VDW14 Processing PB PBSOL Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Processing PB PBELE Doing 1 PB PBCAL Doing 1 MM ELE Doing 1 PB PBCAL Doing 1 MM ELE Doing 1 PB PBCAL Doing 1 MM ELE Processing PB PBTOT Doing 1 PB PBSOL Doing 1 MM GAS No values for MM_GAS existing -> Skipping For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_missing_no_value_skipping Processing MM GAS Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Processing PB PBTOT Doing 1 PB PBSOL Doing 1 MM GAS Doing 1 PB PBSOL Doing 1 MM GAS Doing 1 PB PBSOL Doing 1 MM GAS =>> Calc average and stddev =>> Print output to snapshot_statistics.out Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. Use of uninitialized value in subtraction (-) at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 1905. No skew or curtosis when zero variance in moment For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_moments_skew Illegal modulus zero at /pdc/vol/amber/11/amber11/src/mm_pbsa/mm_pbsa_statistics.pm line 529.