The format keyword sets the numeric format of individual printed quantities. The int and float keywords set the format for all integer or floating-point quantities printed. The setting with a -numeric value (e.g. format 5 %10.4g) sets the format of the Mth value -printed in each output line, the 5th column of output in this case. -If the format for a specific column has been set, it will take -precedent over the int or float setting. +numeric value M (e.g. format 5 %10.4g) sets the format of the Mth +value printed in each output line, e.g. the 5th column of output in +this case. If the format for a specific column has been set, it will +take precedent over the int or float setting. +
+IMPORTANT NOTE: The thermo output values step and atoms are stored +internally as 8-byte unsigned integers, rather than the usual 4-byte +signed integers. When specifying the "format int" keyword you can use +a "%d"-style format identifier in the format string and LAMMPS will +convert this to the corresponding "%lu" form when it is applied to +those keywords. However, when specifying the "format M string" +keyword for step and natoms, you should specify a string +appropriate for an 8-byte unsigned integer, e.g. one with "%lu".
The temp keyword is used to determine how thermodynamic temperature is calculated, which is used by all thermo quantities that require a @@ -176,7 +185,7 @@ temp/press = compute IDs defined by thermo_style, every = non-variable setting provided by the thermo command.
The defaults for the line and format options depend on the thermo -style. For styles "one" and and "custom" the line and format defaults +style. For styles "one" and "custom", the line and format defaults are "one", "%8d", and "%12.8g". For style "multi", the line and format defaults are "multi", "%8d", and "%14.4f".
diff --git a/doc/thermo_modify.txt b/doc/thermo_modify.txt index 5c308d1e13..60c6c81b65 100644 --- a/doc/thermo_modify.txt +++ b/doc/thermo_modify.txt @@ -94,10 +94,19 @@ the {one} and {multi} thermo_style settings. The {format} keyword sets the numeric format of individual printed quantities. The {int} and {float} keywords set the format for all integer or floating-point quantities printed. The setting with a -numeric value (e.g. format 5 %10.4g) sets the format of the Mth value -printed in each output line, the 5th column of output in this case. -If the format for a specific column has been set, it will take -precedent over the {int} or {float} setting. +numeric value M (e.g. format 5 %10.4g) sets the format of the Mth +value printed in each output line, e.g. the 5th column of output in +this case. If the format for a specific column has been set, it will +take precedent over the {int} or {float} setting. + +IMPORTANT NOTE: The thermo output values {step} and {atoms} are stored +internally as 8-byte unsigned integers, rather than the usual 4-byte +signed integers. When specifying the "format int" keyword you can use +a "%d"-style format identifier in the format string and LAMMPS will +convert this to the corresponding "%lu" form when it is applied to +those keywords. However, when specifying the "format M string" +keyword for {step} and {natoms}, you should specify a string +appropriate for an 8-byte unsigned integer, e.g. one with "%lu". The {temp} keyword is used to determine how thermodynamic temperature is calculated, which is used by all thermo quantities that require a @@ -170,6 +179,6 @@ temp/press = compute IDs defined by thermo_style, every = non-variable setting provided by the "thermo"_thermo.html command. The defaults for the line and format options depend on the thermo -style. For styles "one" and and "custom" the line and format defaults +style. For styles "one" and "custom", the line and format defaults are "one", "%8d", and "%12.8g". For style "multi", the line and format defaults are "multi", "%8d", and "%14.4f".