possible FAILURE: check mdout.dmp.dif /alpha_home/sunkist/amber9/amber9_itanium/test/dmp 67,68c67,68 < 1 -4.2572E+1 1.2493E+1 5.6294E+1 P8 6 < BOND = 0.7921 ANGLE = 2.0379 DIHED = 0.7121 --- > 1 -4.2573E+1 1.2492E+1 5.6291E+1 P8 6 > BOND = 0.7921 ANGLE = 2.0379 DIHED = 0.7120 74,75c74,75 < 2 -4.2582E+1 1.2460E+1 5.6128E+1 P8 6 < BOND = 0.7874 ANGLE = 2.0325 DIHED = 0.7121 --- > 2 -4.2582E+1 1.2459E+1 5.6125E+1 P8 6 > BOND = 0.7874 ANGLE = 2.0325 DIHED = 0.7120 81,82c81,82 < 3 -4.2593E+1 1.2420E+1 5.5930E+1 P8 6 < BOND = 0.7817 ANGLE = 2.0260 DIHED = 0.7120 --- > 3 -4.2593E+1 1.2420E+1 5.5927E+1 P8 6 > BOND = 0.7817 ANGLE = 2.0260 DIHED = 0.7119 88,89c88,89 < 4 -4.2606E+1 1.2373E+1 5.5692E+1 P8 6 < BOND = 0.7750 ANGLE = 2.0182 DIHED = 0.7119 --- > 4 -4.2606E+1 1.2373E+1 5.5689E+1 P8 6 > BOND = 0.7750 ANGLE = 2.0182 DIHED = 0.7118 95,96c95,96 < 5 -4.2622E+1 1.2317E+1 5.5407E+1 P8 6 < BOND = 0.7669 ANGLE = 2.0089 DIHED = 0.7117 --- > 5 -4.2622E+1 1.2316E+1 5.5404E+1 P8 6 > BOND = 0.7669 ANGLE = 2.0089 DIHED = 0.7116 104,105c104,105 < 5 -4.2622E+1 1.2317E+1 5.5407E+1 P8 6 < BOND = 0.7669 ANGLE = 2.0089 DIHED = 0.7117 --- > 5 -4.2622E+1 1.2316E+1 5.5404E+1 P8 6 > BOND = 0.7669 ANGLE = 2.0089 DIHED = 0.7116 --------------------------------------- possible FAILURE: check mdout.adenine.dif /alpha_home/sunkist/amber9/amber9_itanium/test/adenine 69,70c69,70 < 1 1.4956 4.7935 2.7454E+1 N3 25 < BOND = 0.4545 ANGLE = 5.3215 DIHED = 17.5374 --- > 1 1.5174 4.7855 2.7453E+1 N3 25 > BOND = 0.4545 ANGLE = 5.3215 DIHED = 17.5592 76,77c76,77 < 2 1.2908 3.4147 1.7746E+1 N3 25 < BOND = 0.4346 ANGLE = 5.1757 DIHED = 17.5358 --- > 2 1.3929 3.4072 1.7717E+1 N3 25 > BOND = 0.4346 ANGLE = 5.1751 DIHED = 17.6384 79c79 < 1-4 VDW = 7.1923 1-4 EEL = 6.1795 RESTRAINT = 0. --- > 1-4 VDW = 7.1922 1-4 EEL = 6.1795 RESTRAINT = 0. 83,86c83,86 < 3 1.1266 2.1977 9.9540 N3 25 < BOND = 0.4585 ANGLE = 5.0362 DIHED = 17.5348 < VDWAALS = -3.6387 EEL = -24.8259 HBOND = 0. < 1-4 VDW = 7.1691 1-4 EEL = 6.1467 RESTRAINT = 0. --- > 3 1.2241 2.1881 9.8475 N3 25 > BOND = 0.4582 ANGLE = 5.0364 DIHED = 17.6325 > VDWAALS = -3.6387 EEL = -24.8260 HBOND = 0. > 1-4 VDW = 7.1691 1-4 EEL = 6.1466 RESTRAINT = 0. 88c88 < Dipole convergence: rms = 0.258E-6 iters = 3.00 --- > Dipole convergence: rms = 0.247E-6 iters = 3.00 90,93c90,93 < 4 1.0010 1.6429 7.4065 EP23 26 < BOND = 0.4942 ANGLE = 4.9350 DIHED = 17.5342 < VDWAALS = -3.6421 EEL = -24.7961 HBOND = 0. < 1-4 VDW = 7.1421 1-4 EEL = 6.0892 RESTRAINT = 0. --- > 4 1.0869 1.6321 7.3773 EP23 26 > BOND = 0.4930 ANGLE = 4.9353 DIHED = 17.6208 > VDWAALS = -3.6422 EEL = -24.7959 HBOND = 0. > 1-4 VDW = 7.1425 1-4 EEL = 6.0889 RESTRAINT = 0. 95c95 < Dipole convergence: rms = 0.659E-6 iters = 3.00 --- > Dipole convergence: rms = 0.665E-6 iters = 3.00 97,100c97,100 < 5 9.2259E-1 3.1051 1.3689E+1 EP23 26 < BOND = 0.4804 ANGLE = 4.9120 DIHED = 17.5322 < VDWAALS = -3.6456 EEL = -24.7132 HBOND = 0. < 1-4 VDW = 7.1263 1-4 EEL = 5.9910 RESTRAINT = 0. --- > 5 9.6205E-1 2.9717 1.3714E+1 EP23 26 > BOND = 0.4783 ANGLE = 4.9092 DIHED = 17.5761 > VDWAALS = -3.6457 EEL = -24.7132 HBOND = 0. > 1-4 VDW = 7.1265 1-4 EEL = 5.9915 RESTRAINT = 0. 102c102 < Dipole convergence: rms = 0.766E-6 iters = 3.00 --- > Dipole convergence: rms = 0.765E-6 iters = 3.00 104,121c104,121 < 6 1.1652 8.9082 4.6701E+1 N3 25 < BOND = 0.4929 ANGLE = 5.1589 DIHED = 17.5309 < VDWAALS = -3.6507 EEL = -24.7333 HBOND = 0. < 1-4 VDW = 7.1146 1-4 EEL = 6.0155 RESTRAINT = 0. < EPOLAR = -6.7637 < Dipole convergence: rms = 0.269E-6 iters = 4.00 < NSTEP ENERGY RMS GMAX NAME NUMBER < 7 8.6292E-1 2.7405 1.4587E+1 N3 25 < BOND = 0.4660 ANGLE = 4.8797 DIHED = 17.5307 < VDWAALS = -3.6498 EEL = -24.7002 HBOND = 0. < 1-4 VDW = 7.1191 1-4 EEL = 5.9808 RESTRAINT = 0. < EPOLAR = -6.7633 < Dipole convergence: rms = 0.365E-6 iters = 4.00 < NSTEP ENERGY RMS GMAX NAME NUMBER < 8 8.9665E-1 4.6266 2.1383E+1 N3 25 < BOND = 0.4635 ANGLE = 4.9140 DIHED = 17.5299 < VDWAALS = -3.6499 EEL = -24.6488 HBOND = 0. < 1-4 VDW = 7.1229 1-4 EEL = 5.9289 RESTRAINT = 0. --- > 6 1.2007 8.9517 4.9412E+1 N3 25 > BOND = 0.4930 ANGLE = 5.1610 DIHED = 17.5658 > VDWAALS = -3.6508 EEL = -24.7321 HBOND = 0. > 1-4 VDW = 7.1141 1-4 EEL = 6.0136 RESTRAINT = 0. > EPOLAR = -6.7639 > Dipole convergence: rms = 0.274E-6 iters = 4.00 > NSTEP ENERGY RMS GMAX NAME NUMBER > 7 9.6323E-1 2.7919 1.5531E+1 N3 25 > BOND = 0.4652 ANGLE = 4.8794 DIHED = 17.6328 > VDWAALS = -3.6500 EEL = -24.6988 HBOND = 0. > 1-4 VDW = 7.1189 1-4 EEL = 5.9793 RESTRAINT = 0. > EPOLAR = -6.7635 > Dipole convergence: rms = 0.381E-6 iters = 4.00 > NSTEP ENERGY RMS GMAX NAME NUMBER > 8 9.2877E-1 4.6001 2.2403E+1 N3 25 > BOND = 0.4618 ANGLE = 4.9120 DIHED = 17.5649 > VDWAALS = -3.6500 EEL = -24.6477 HBOND = 0. > 1-4 VDW = 7.1236 1-4 EEL = 5.9282 RESTRAINT = 0. 123c123 < Dipole convergence: rms = 0.348E-6 iters = 3.00 --- > Dipole convergence: rms = 0.339E-6 iters = 3.00 125,137c125,137 < 9 8.0872E-1 1.2342 5.5340 EP23 26 < BOND = 0.4542 ANGLE = 4.8390 DIHED = 17.5297 < VDWAALS = -3.6511 EEL = -24.6601 HBOND = 0. < 1-4 VDW = 7.1201 1-4 EEL = 5.9415 RESTRAINT = 0. < EPOLAR = -6.7647 < Dipole convergence: rms = 0.180E-6 iters = 4.00 < NSTEP ENERGY RMS GMAX NAME NUMBER < 10 7.9896E-1 2.3141 1.2573E+1 N3 25 < BOND = 0.4486 ANGLE = 4.8418 DIHED = 17.5287 < VDWAALS = -3.6535 EEL = -24.6493 HBOND = 0. < 1-4 VDW = 7.1163 1-4 EEL = 5.9331 RESTRAINT = 0. < EPOLAR = -6.7666 < Dipole convergence: rms = 0.436E-6 iters = 3.00 --- > 9 9.6592E-1 4.5615 2.5161E+1 N3 25 > BOND = 0.4588 ANGLE = 4.9087 DIHED = 17.6179 > VDWAALS = -3.6528 EEL = -24.6752 HBOND = 0. > 1-4 VDW = 7.1164 1-4 EEL = 5.9580 RESTRAINT = 0. > EPOLAR = -6.7658 > Dipole convergence: rms = 0.296E-6 iters = 4.00 > NSTEP ENERGY RMS GMAX NAME NUMBER > 10 9.2256E-1 8.9372E-1 3.3176 EP23 26 > BOND = 0.4485 ANGLE = 4.8278 DIHED = 17.6629 > VDWAALS = -3.6524 EEL = -24.6489 HBOND = 0. > 1-4 VDW = 7.1193 1-4 EEL = 5.9312 RESTRAINT = 0. > EPOLAR = -6.7657 > Dipole convergence: rms = 0.264E-6 iters = 4.00 141,146c141,146 < 10 7.9896E-1 2.3141 1.2573E+1 N3 25 < BOND = 0.4486 ANGLE = 4.8418 DIHED = 17.5287 < VDWAALS = -3.6535 EEL = -24.6493 HBOND = 0. < 1-4 VDW = 7.1163 1-4 EEL = 5.9331 RESTRAINT = 0. < EPOLAR = -6.7666 < Dipole convergence: rms = 0.436E-6 iters = 3.00 --- > 10 9.2256E-1 8.9372E-1 3.3176 EP23 26 > BOND = 0.4485 ANGLE = 4.8278 DIHED = 17.6629 > VDWAALS = -3.6524 EEL = -24.6489 HBOND = 0. > 1-4 VDW = 7.1193 1-4 EEL = 5.9312 RESTRAINT = 0. > EPOLAR = -6.7657 > Dipole convergence: rms = 0.264E-6 iters = 4.00 ---------------------------------------