gamess memory changes

qcengine/programs/gamess/runner.py

@@ -83,6 +83,8 @@ def compute(self, input_model: AtomicInput, config: "TaskConfig") -> AtomicResul
  dexe["outfiles"]["stderr"] = dexe["stderr"]
  dexe["outfiles"]["input"] = job_inputs["infiles"]["gamess.inp"]
  return self.parse_output(dexe["outfiles"], input_model)
+ else:
+ raise ValueError("QCEngine execution of GAMESS failed:\n\n" + str(dexe))
 
  def build_input(
  self, input_model: AtomicInput, config: "TaskConfig", template: Optional[str] = None
@@ -121,42 +123,43 @@ def build_input(
  # * int() rounds down
  mwords_total = int(config.memory * (1024**3) / 8e6)
 
- for mem_frac_replicated in (1, 0.5, 0.1, 0.75):
- mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)
- # DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
- trial_opts = copy.deepcopy(opts)
- trial_opts["contrl__exetyp"] = "check"
- trial_opts["system__parall"] = not (config.ncores == 1)
- trial_opts["system__mwords"] = mwords
- trial_opts["system__memddi"] = memddi
- trial_inp = format_keywords(trial_opts) + molcmd
- trial_gamessrec = {
- "infiles": {"trial_gamess.inp": trial_inp},
- "command": [which("rungms"), "trial_gamess"],
- "scratch_messy": False,
- "scratch_directory": config.scratch_directory,
- }
- success, dexe = self.execute(trial_gamessrec)
-
- # TODO: switch to KnownError and better handle clobbering of user ncores
- # when the "need serial exe" messages show up compared to mem messages isn't clear
- # this would be a lot cleaner if there was a unique or list of memory error strings
- # if (
- # ("ERROR: ONLY CCTYP=CCSD OR CCTYP=CCSD(T) CAN RUN IN PARALLEL." in dexe["stdout"])
- # or ("ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION" in dexe["stdout"])
- # or ("CI PROGRAM CITYP=FSOCI DOES NOT RUN IN PARALLEL." in dexe["stdout"])
- # ):
- # print("RESTETTITNG TO 1")
- # config.ncores = 1
- # break
- if "INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE" in dexe["stdout"]:
- raise InputError(error_stamp(trial_inp, dexe["stdout"], dexe["stderr"]))
- elif "EXECUTION OF GAMESS TERMINATED -ABNORMALLY-" in dexe["stdout"]:
- pass
- else:
- opts["system__mwords"] = mwords
- opts["system__memddi"] = memddi
- break
+ if "system__mwords" not in opts:
+ for mem_frac_replicated in (1, 0.5, 0.1, 0.75):
+ mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)
+ # DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
+ trial_opts = copy.deepcopy(opts)
+ trial_opts["contrl__exetyp"] = "check"
+ trial_opts["system__parall"] = not (config.ncores == 1)
+ trial_opts["system__mwords"] = mwords
+ trial_opts["system__memddi"] = memddi
+ trial_inp = format_keywords(trial_opts) + molcmd
+ trial_gamessrec = {
+ "infiles": {"trial_gamess.inp": trial_inp},
+ "command": [which("rungms"), "trial_gamess"],
+ "scratch_messy": False,
+ "scratch_directory": config.scratch_directory,
+ }
+ success, dexe = self.execute(trial_gamessrec)
+
+ # TODO: switch to KnownError and better handle clobbering of user ncores
+ # when the "need serial exe" messages show up compared to mem messages isn't clear
+ # this would be a lot cleaner if there was a unique or list of memory error strings
+ # if (
+ # ("ERROR: ONLY CCTYP=CCSD OR CCTYP=CCSD(T) CAN RUN IN PARALLEL." in dexe["stdout"])
+ # or ("ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION" in dexe["stdout"])
+ # or ("CI PROGRAM CITYP=FSOCI DOES NOT RUN IN PARALLEL." in dexe["stdout"])
+ # ):
+ # print("RESTETTITNG TO 1")
+ # config.ncores = 1
+ # break
+ if "INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE" in dexe["stdout"]:
+ raise InputError(error_stamp(trial_inp, dexe["stdout"], dexe["stderr"]))
+ elif "EXECUTION OF GAMESS TERMINATED -ABNORMALLY-" in dexe["stdout"]:
+ pass
+ else:
+ opts["system__mwords"] = mwords
+ opts["system__memddi"] = memddi
+ break
 
  # TODO: "semget errno=ENOSPC -- check system limit for sysv semaphores." `ipcs -l`, can fix if too many gamess tests run at once by config.ncores = 4