ITIMES_START | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ITIMES_START TIME STEP starting the evaluation of averages
| This optional keyword expects an integer | AVECPU |
| AVECPU | CPU average
| This optional keyword expects a real | AVEHUGONIOT |
| AVEHUGONIOT | HUGONIOT average
| This optional keyword expects a real | AVETEMP_BARO |
| AVETEMP_BARO | BAROSTAT TEMPERATURE average
| This optional keyword expects a real | AVEPOT |
| AVEPOT | POTENTIAL ENERGY average
| This optional keyword expects a real | AVEKIN |
| AVEKIN | KINETIC ENERGY average
| This optional keyword expects a real | AVETEMP |
| AVETEMP | TEMPERATURE average
| This optional keyword expects a real | AVEKIN_QM |
| AVEKIN_QM | QM KINETIC ENERGY average in QMMM runs
| This optional keyword expects a real | AVETEMP_QM |
| AVETEMP_QM | QM TEMPERATURE average in QMMM runs
| This optional keyword expects a real | AVEVOL |
| AVEVOL | VOLUME average
| This optional keyword expects a real | AVECELL_A |
| AVECELL_A | CELL VECTOR A average
| This optional keyword expects a real | AVECELL_B |
| AVECELL_B | CELL VECTOR B average
| This optional keyword expects a real | AVECELL_C |
| AVECELL_C | CELL VECTOR C average
| This optional keyword expects a real | AVEALPHA |
| AVEALPHA | ALPHA cell angle average
| This optional keyword expects a real | AVEBETA |
| AVEBETA | BETA cell angle average
| This optional keyword expects a real | AVEGAMMA |
| AVEGAMMA | GAMMA cell angle average
| This optional keyword expects a real | AVE_ECONS |
| AVE_ECONS | CONSTANT ENERGY average
| This optional keyword expects a real | AVE_PRESS |
| AVE_PRESS | PRESSURE average
| This optional keyword expects a real | AVE_PXX |
| AVE_PXX | P_{XX} average
| This optional keyword expects a real | AVE_PV_VIR |
| AVE_PV_VIR | PV VIRIAL average
| This optional keyword expects precisely 9 reals | AVE_PV_TOT |
| AVE_PV_TOT | PV TOTAL average
| This optional keyword expects precisely 9 reals | AVE_PV_KIN |
| AVE_PV_KIN | PV KINETIC average
| This optional keyword expects precisely 9 reals | AVE_PV_CNSTR |
| AVE_PV_CNSTR | PV CONSTRAINTS average
| This optional keyword expects precisely 9 reals | AVE_PV_XC |
| AVE_PV_XC | PV XC average
| This optional keyword expects precisely 9 reals | AVE_COLVARS |
| AVE_COLVARS | COLVARS averages
| This optional keyword expects a list of reals | AVE_MMATRIX |
| AVE_MMATRIX | METRIC TENSOR averages
| This optional keyword expects a list of reals | |