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

Type: real
Usage: AVEALPHA

Description: ALPHA cell angle average

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AVEBETA

Type: real
Usage: AVEBETA

Description: BETA cell angle average

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AVECELL_A

Type: real
Usage: AVECELL_A

Description: CELL VECTOR A average

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AVECELL_B

Type: real
Usage: AVECELL_B

Description: CELL VECTOR B average

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AVECELL_C

Type: real
Usage: AVECELL_C

Description: CELL VECTOR C average

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AVECPU

Type: real
Usage: AVECPU

Description: CPU average

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AVEGAMMA

Type: real
Usage: AVEGAMMA

Description: GAMMA cell angle average

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AVEHUGONIOT

Type: real
Usage: AVEHUGONIOT

Description: HUGONIOT average

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AVEKIN

Type: real
Usage: AVEKIN

Description: KINETIC ENERGY average

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AVEKIN_QM

Type: real
Usage: AVEKIN_QM

Description: QM KINETIC ENERGY average in QMMM runs

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AVEPOT

Type: real
Usage: AVEPOT

Description: POTENTIAL ENERGY average

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AVETEMP

Type: real
Usage: AVETEMP

Description: TEMPERATURE average

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AVETEMP_BARO

Type: real
Usage: AVETEMP_BARO

Description: BAROSTAT TEMPERATURE average

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AVETEMP_QM

Type: real
Usage: AVETEMP_QM

Description: QM TEMPERATURE average in QMMM runs

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AVEVOL

Type: real
Usage: AVEVOL

Description: VOLUME average

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AVE_COLVARS

Type: real[ ]
Usage: AVE_COLVARS ..

Description: COLVARS averages

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AVE_ECONS

Type: real
Usage: AVE_ECONS

Description: CONSTANT ENERGY average

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AVE_MMATRIX

Type: real[ ]
Usage: AVE_MMATRIX ..

Description: METRIC TENSOR averages

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AVE_PRESS

Type: real
Usage: AVE_PRESS

Description: PRESSURE average

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AVE_PV_CNSTR

Type: real[9]
Usage: AVE_PV_CNSTR ..

Description: PV CONSTRAINTS average

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AVE_PV_FOCK_4C

Type: real[9]
Usage: AVE_PV_FOCK_4C ..

Description: PV XC average

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AVE_PV_KIN

Type: real[9]
Usage: AVE_PV_KIN ..

Description: PV KINETIC average

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AVE_PV_TOT

Type: real[9]
Usage: AVE_PV_TOT ..

Description: PV TOTAL average

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AVE_PV_VIR

Type: real[9]
Usage: AVE_PV_VIR ..

Description: PV VIRIAL average

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AVE_PV_XC

Type: real[9]
Usage: AVE_PV_XC ..

Description: PV XC average

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AVE_PXX

Type: real
Usage: AVE_PXX

Description: P_{XX} average

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ITIMES_START

Type: integer
Usage: ITIMES_START

Description: TIME STEP starting the evaluation of averages

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