Task 38622961

Name p38_2_A25_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND6755_0
Workunit 31573645
Created 21 Apr 2026, 2:37:01 UTC
Sent 21 Apr 2026, 2:37:06 UTC
Report deadline 26 Apr 2026, 2:37:06 UTC
Received 21 Apr 2026, 8:28:48 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641869
Run time 5 hours 50 min 16 sec
CPU time 5 hours 25 min 56 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,973.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.68 MB
Peak swap size 6.83 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:39:13 (30964): wrapper (7.9.26016): starting
21:39:13 (30964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
21:39:15 (30964): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:39:15 (30964): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\16\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\16\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
03:27:34 (30964): C:/Windows/system32/cmd.exe exited; CPU time 19556.046875
03:27:34 (30964): app exit status: 0x16
03:27:34 (30964): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 442268367 bytes.
Dumping objects ->
{3835242} normal block at 0x000002095343F070, 48 bytes long.
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{3835231} normal block at 0x000002095343F0E0, 48 bytes long.
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{3835220} normal block at 0x000002095343EE40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x0000020951735B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000020951735DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x0000020953489490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835154} normal block at 0x000002095172DD40, 8 bytes long.
 Data: <  kQ	   > 00 00 6B 51 09 02 00 00 
{3833961} normal block at 0x000002095172DB60, 8 bytes long.
 Data: <&#160;&#221;qQ	   > A0 DD 71 51 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000209517217D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000209517229D0, 80 bytes long.
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{296} normal block at 0x0000020951736B30, 16 bytes long.
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{295} normal block at 0x00000209517374E0, 16 bytes long.
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{294} normal block at 0x0000020951730940, 32 bytes long.
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{293} normal block at 0x0000020951737440, 16 bytes long.
 Data: <hysQ	           > 68 79 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020951737080, 16 bytes long.
 Data: <@ysQ	           > 40 79 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209517373F0, 16 bytes long.
 Data: < ysQ	           > 18 79 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020951737490, 16 bytes long.
 Data: <&#240;xsQ	           > F0 78 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020951735F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020951736C20, 16 bytes long.
 Data: <&#216; rQ	           > D8 0D 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209517308E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000209517375D0, 16 bytes long.
 Data: <&#176; rQ	           > B0 0D 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020951737030, 16 bytes long.
 Data: <  rQ	           > 88 0D 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020951736AE0, 16 bytes long.
 Data: <` rQ	           > 60 0D 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209517373A0, 16 bytes long.
 Data: <8 rQ	           > 38 0D 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020951736A90, 16 bytes long.
 Data: <  rQ	           > 10 0D 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020951737350, 16 bytes long.
 Data: <&#232; rQ	           > E8 0C 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020951731240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000209517371C0, 16 bytes long.
 Data: <&#192; rQ	           > C0 0C 72 51 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020951720CC0, 320 bytes long.
 Data: <&#192;qsQ	   @ sQ	   > C0 71 73 51 09 02 00 00 40 12 73 51 09 02 00 00 
{276} normal block at 0x0000020951737580, 16 bytes long.
 Data: <&#208;xsQ	           > D0 78 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020951736860, 16 bytes long.
 Data: <&#168;xsQ	           > A8 78 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020951730640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020951737260, 16 bytes long.
 Data: < xsQ	           > 80 78 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020951730DC0, 32 bytes long.
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{271} normal block at 0x0000020951737300, 16 bytes long.
 Data: <&#200;wsQ	           > C8 77 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020951737120, 16 bytes long.
 Data: <&#160;wsQ	           > A0 77 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020951736D10, 16 bytes long.
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{268} normal block at 0x0000020951736EF0, 16 bytes long.
 Data: <PwsQ	           > 50 77 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020951736BD0, 16 bytes long.
 Data: <(wsQ	           > 28 77 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020951737530, 16 bytes long.
 Data: < wsQ	           > 00 77 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209517372B0, 16 bytes long.
 Data: <&#192;asQ	           > C0 61 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209517361C0, 40 bytes long.
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{262} normal block at 0x0000020951736CC0, 16 bytes long.
 Data: <&#224;vsQ	           > E0 76 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020951736EA0, 16 bytes long.
 Data: <&#184;vsQ	           > B8 76 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020951731060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020951737170, 16 bytes long.
 Data: < vsQ	           > 90 76 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020951737690, 992 bytes long.
 Data: <pqsQ	   ` sQ	   > 70 71 73 51 09 02 00 00 60 10 73 51 09 02 00 00 
{94} normal block at 0x0000020951730580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002095172E560, 16 bytes long.
 Data: <`]sQ	           > 60 5D 73 51 09 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020951735D60, 40 bytes long.
 Data: <`&#229;rQ	     sQ	   > 60 E5 72 51 09 02 00 00 80 05 73 51 09 02 00 00 
{71} normal block at 0x000002095172DBB0, 16 bytes long.
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{70} normal block at 0x000002095172E9C0, 16 bytes long.
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{69} normal block at 0x000002095172E740, 16 bytes long.
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{68} normal block at 0x000002095172E0B0, 16 bytes long.
 Data: <&#216;W&#222; &#246;           > D8 57 DE 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002095172DCA0, 16 bytes long.
 Data: <P &#222; &#246;           > 50 04 DE 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002095172E330, 16 bytes long.
 Data: <0 &#222; &#246;           > 30 04 DE 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002095172E1F0, 16 bytes long.
 Data: <&#224; &#222; &#246;           > E0 02 DE 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002095172DFC0, 16 bytes long.
 Data: <  &#222; &#246;           > 10 04 DE 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002095172E1A0, 16 bytes long.
 Data: <p &#222; &#246;           > 70 04 DE 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002095172E060, 16 bytes long.
 Data: < &#192;&#220; &#246;           > 18 C0 DC 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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