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AMBER Archive (2007)Subject: AMBER: AIX 5 test failures: -NaNQ
From: Patrick McCarren (mccarren_at_chem.ucla.edu)
AMBER 9 (patched up to bug 34) compiled with no errors on an IBM P655+
Patrick McCarren
/wrkdir/mccarren/amber9/test/qmmm2/crambin
--- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| /wrkdir/mccarren/amber9/test/qmmm2/2pk4 89a90,93 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 91c95 < 1 -2.732E+2 4.788E+1 1.156E+3 SG 319 --- > 1 -NaNQ -NaNQ 0. N 1 95,120c99 < AM1ESCF = -275.132 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 -3.068E+2 4.566E+1 1.088E+3 SG 319 < BOND = 102.150 ANGLE = 358.630 DIHED = 679.810 < VDWAALS = 370.536 EEL = -3985.345 EGB = 0. < 1-4 VDW = 320.744 1-4 EEL = 2123.792 RESTRAINT = 0. < AM1ESCF = -277.206 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 -3.452E+2 4.318E+1 1.013E+3 SG 319 < BOND = 100.813 ANGLE = 357.771 DIHED = 679.722 < VDWAALS = 337.058 EEL = -3985.319 EGB = 0. < 1-4 VDW = 320.794 1-4 EEL = 2123.643 RESTRAINT = 0. < AM1ESCF = -279.749 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 -3.886E+2 4.046E+1 9.323E+2 SG 319 < BOND = 99.172 ANGLE = 356.699 DIHED = 679.612 < VDWAALS = 299.751 EEL = -3985.285 EGB = 0. < 1-4 VDW = 320.852 1-4 EEL = 2123.454 RESTRAINT = 0. < AM1ESCF = -282.872 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 < Maximum number of minimization cycles reached. --- > AM1ESCF = -NaNQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| /wrkdir/mccarren/amber9/test/antechamber/tp 7,19c7,19 < 1 CG -1.959 0.102 0.795 ca 1 TP -0.118 < 2 CD1 -1.249 0.602 -0.303 ca 1 TP -0.113 < 3 CD2 -2.071 0.865 1.963 ca 1 TP 0.016 < 4 CE1 -0.646 1.863 -0.234 ca 1 TP -0.137 < 5 C6 -1.472 2.129 2.031 ca 1 TP -0.145 < 6 CZ -0.759 2.627 0.934 ca 1 TP -0.112 < 7 HE2 -1.558 2.719 2.931 ha 1 TP 0.129 < 8 S15 -2.782 0.365 3.060 sh 1 TP -0.254 < 9 H19 -3.541 0.979 3.274 hs 1 TP 0.191 < 10 H29 -0.787 -0.043 -0.938 ha 1 TP 0.134 < 11 H30 0.373 2.045 -0.784 ha 1 TP 0.133 < 12 H31 -0.092 3.578 0.781 ha 1 TP 0.133 < 13 H32 -2.379 -0.916 0.901 ha 1 TP 0.143 --- > 1 CG -1.959 0.102 0.795 ca 1 TP -NaNQ > 2 CD1 -1.249 0.602 -0.303 ca 1 TP -NaNQ > 3 CD2 -2.071 0.865 1.963 ca 1 TP -NaNQ > 4 CE1 -0.646 1.863 -0.234 ca 1 TP -NaNQ > 5 C6 -1.472 2.129 2.031 ca 1 TP -NaNQ > 6 CZ -0.759 2.627 0.934 ca 1 TP -NaNQ > 7 HE2 -1.558 2.719 2.931 ha 1 TP -NaNQ > 8 S15 -2.782 0.365 3.060 sh 1 TP -NaNQ > 9 H19 -3.541 0.979 3.274 hs 1 TP -NaNQ > 10 H29 -0.787 -0.043 -0.938 ha 1 TP -NaNQ > 11 H30 0.373 2.045 -0.784 ha 1 TP -NaNQ > 12 H31 -0.092 3.578 0.781 ha 1 TP -NaNQ > 13 H32 -2.379 -0.916 0.901 ha 1 TP -NaNQ ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
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