RESTART_AVERAGES

Stores information for restarting averages. [Edit on GitHub]

Keywords

• AVEALPHA

• AVEBETA

• AVECELL_A

• AVECELL_B

• AVECELL_C

• AVECPU

• AVEGAMMA

• AVEHUGONIOT

• AVEKIN

• AVEKIN_QM

• AVEPOT

• AVETEMP

• AVETEMP_BARO

• AVETEMP_QM

• AVEVOL

• AVE_COLVARS

• AVE_ECONS

• AVE_MMATRIX

• AVE_PRESS

• AVE_PV_CNSTR

• AVE_PV_FOCK_4C

• AVE_PV_KIN

• AVE_PV_TOT

• AVE_PV_VIR

• AVE_PV_XC

• AVE_PXX

• ITIMES_START

Keyword descriptions

AVEALPHA: real

Usage: AVEALPHA

ALPHA cell angle average [Edit on GitHub]

AVEBETA: real

Usage: AVEBETA

BETA cell angle average [Edit on GitHub]

AVECELL_A: real

Usage: AVECELL_A

CELL VECTOR A average [Edit on GitHub]

AVECELL_B: real

Usage: AVECELL_B

CELL VECTOR B average [Edit on GitHub]

AVECELL_C: real

Usage: AVECELL_C

CELL VECTOR C average [Edit on GitHub]

AVECPU: real

Usage: AVECPU

CPU average [Edit on GitHub]

AVEGAMMA: real

Usage: AVEGAMMA

GAMMA cell angle average [Edit on GitHub]

AVEHUGONIOT: real

Usage: AVEHUGONIOT

HUGONIOT average [Edit on GitHub]

AVEKIN: real

Usage: AVEKIN

KINETIC ENERGY average [Edit on GitHub]

AVEKIN_QM: real

Usage: AVEKIN_QM

QM KINETIC ENERGY average in QMMM runs [Edit on GitHub]

AVEPOT: real

Usage: AVEPOT

POTENTIAL ENERGY average [Edit on GitHub]

AVETEMP: real

Usage: AVETEMP

TEMPERATURE average [Edit on GitHub]

AVETEMP_BARO: real

Usage: AVETEMP_BARO

BAROSTAT TEMPERATURE average [Edit on GitHub]

AVETEMP_QM: real

Usage: AVETEMP_QM

QM TEMPERATURE average in QMMM runs [Edit on GitHub]

AVEVOL: real

Usage: AVEVOL

VOLUME average [Edit on GitHub]

AVE_COLVARS: real[ ]

Usage: AVE_COLVARS ..

COLVARS averages [Edit on GitHub]

AVE_ECONS: real

Usage: AVE_ECONS

CONSTANT ENERGY average [Edit on GitHub]

AVE_MMATRIX: real[ ]

Usage: AVE_MMATRIX ..

METRIC TENSOR averages [Edit on GitHub]

AVE_PRESS: real

Usage: AVE_PRESS

PRESSURE average [Edit on GitHub]

AVE_PV_CNSTR: real[9]

Usage: AVE_PV_CNSTR ..

PV CONSTRAINTS average [Edit on GitHub]

AVE_PV_FOCK_4C: real[9]

Usage: AVE_PV_FOCK_4C ..

PV XC average [Edit on GitHub]

AVE_PV_KIN: real[9]

Usage: AVE_PV_KIN ..

PV KINETIC average [Edit on GitHub]

AVE_PV_TOT: real[9]

Usage: AVE_PV_TOT ..

PV TOTAL average [Edit on GitHub]

AVE_PV_VIR: real[9]

Usage: AVE_PV_VIR ..

PV VIRIAL average [Edit on GitHub]

AVE_PV_XC: real[9]

Usage: AVE_PV_XC ..

PV XC average [Edit on GitHub]

AVE_PXX: real

Usage: AVE_PXX

P_{XX} average [Edit on GitHub]

ITIMES_START: integer

Usage: ITIMES_START

TIME STEP starting the evaluation of averages [Edit on GitHub]