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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8422 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-28 16:12:32 +00:00
parent 9db45bcb92
commit 85c6376af2
1 changed files with 19 additions and 14 deletions
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33
src/output.cpp
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@ -186,7 +186,7 @@ void Output::setup(int memflag)
modify->clearstep_compute();
writeflag = 0;
if (every_dump[idump] && ntimestep % every_dump[idump] == 0 &&
last_dump[idump] < ntimestep) writeflag = 1;
last_dump[idump] != ntimestep) writeflag = 1;
if (last_dump[idump] < 0 && dump[idump]->first_flag == 1) writeflag = 1;
if (writeflag) {
@ -295,11 +295,13 @@ void Output::write(bigint ntimestep)
if (lmp->cuda && !lmp->cuda->oncpu) lmp->cuda->downloadAll();
for (int idump = 0; idump < ndump; idump++) {
if (next_dump[idump] == ntimestep && last_dump[idump] < ntimestep) {
if (next_dump[idump] == ntimestep) {
if (dump[idump]->clearstep || every_dump[idump] == 0)
modify->clearstep_compute();
dump[idump]->write();
last_dump[idump] = ntimestep;
if (last_dump[idump] != ntimestep) {
dump[idump]->write();
last_dump[idump] = ntimestep;
}
if (every_dump[idump]) next_dump[idump] += every_dump[idump];
else {
bigint nextdump = static_cast<bigint>
@ -321,7 +323,7 @@ void Output::write(bigint ntimestep)
// download data from GPU if necessary
// eval of variable may invoke computes so wrap with clear/add
if (next_restart == ntimestep && last_restart != ntimestep) {
if (next_restart == ntimestep) {
if (lmp->cuda && !lmp->cuda->oncpu) lmp->cuda->downloadAll();
if (next_restart_single == ntimestep) {
@ -330,7 +332,7 @@ void Output::write(bigint ntimestep)
*ptr = '\0';
sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
*ptr = '*';
restart->write(file);
if (last_restart != ntimestep) restart->write(file);
delete [] file;
if (restart_every_single) next_restart_single += restart_every_single;
else {
@ -344,12 +346,14 @@ void Output::write(bigint ntimestep)
}
}
if (next_restart_double == ntimestep) {
if (restart_toggle == 0) {
restart->write(restart2a);
restart_toggle = 1;
} else {
restart->write(restart2b);
restart_toggle = 0;
if (last_restart != ntimestep) {
if (restart_toggle == 0) {
restart->write(restart2a);
restart_toggle = 1;
} else {
restart->write(restart2b);
restart_toggle = 0;
}
}
if (restart_every_double) next_restart_double += restart_every_double;
else {
@ -369,9 +373,9 @@ void Output::write(bigint ntimestep)
// insure next_thermo forces output on last step of run
// thermo may invoke computes so wrap with clear/add
if (next_thermo == ntimestep && last_thermo != ntimestep) {
if (next_thermo == ntimestep) {
modify->clearstep_compute();
thermo->compute(1);
if (last_thermo != ntimestep) thermo->compute(1);
last_thermo = ntimestep;
if (var_thermo) {
next_thermo = static_cast<bigint>
@ -392,6 +396,7 @@ void Output::write(bigint ntimestep)
/* ----------------------------------------------------------------------
force a snapshot to be written for all dumps
called from PRD and TAD
------------------------------------------------------------------------- */
void Output::write_dump(bigint ntimestep)