Task 38612870
| Name | MCL1_A24_A32_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND5971_0 |
| Workunit | 31565429 |
| Created | 16 Apr 2026, 12:51:07 UTC |
| Sent | 16 Apr 2026, 12:51:13 UTC |
| Report deadline | 21 Apr 2026, 12:51:13 UTC |
| Received | 16 Apr 2026, 20:30:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 7 hours 36 min 54 sec |
| CPU time | 7 hours 27 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 428.59 MB |
| Peak swap size | 4.88 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:51:41 (10076): wrapper (7.9.26016): starting
05:51:41 (10076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
05:51:42 (10076): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:51:42 (10076): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
13:27:21 (10076): C:/Windows/system32/cmd.exe exited; CPU time 26839.781250
13:27:21 (10076): app exit status: 0x16
13:27:21 (10076): 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: 477030277 bytes.
Dumping objects ->
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{3835179} normal block at 0x00000265C9035940, 48 bytes long.
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{3835168} normal block at 0x00000265C9035390, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835157} normal block at 0x00000265C90358D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835126} normal block at 0x00000265CAD29950, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000265C9020CC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x00000265C90354E0, 48 bytes long.
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{288} normal block at 0x00000265C9034C40, 16 bytes long.
Data: <¨ñ Ée > A8 F1 01 C9 65 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000265C9030B20, 32 bytes long.
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{286} normal block at 0x00000265C90346F0, 16 bytes long.
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{284} normal block at 0x00000265C9034BF0, 16 bytes long.
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{282} normal block at 0x00000265C9034CE0, 16 bytes long.
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{281} normal block at 0x00000265C9035CF0, 16 bytes long.
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{280} normal block at 0x00000265C9035B60, 16 bytes long.
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{279} normal block at 0x00000265C90309A0, 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 0x00000265C90361A0, 16 bytes long.
Data: < ð Ée > 90 F0 01 C9 65 02 00 00 00 00 00 00 00 00 00 00
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{276} normal block at 0x00000265C9035B10, 16 bytes long.
Data: <Àd Ée > C0 64 03 C9 65 02 00 00 00 00 00 00 00 00 00 00
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Data: < d Ée > 98 64 03 C9 65 02 00 00 00 00 00 00 00 00 00 00
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{273} normal block at 0x00000265C9036100, 16 bytes long.
Data: <pd Ée > 70 64 03 C9 65 02 00 00 00 00 00 00 00 00 00 00
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{266} normal block at 0x00000265C9035E80, 16 bytes long.
Data: <ðb Ée > F0 62 03 C9 65 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000265C9036060, 16 bytes long.
Data: < V Ée > A0 56 03 C9 65 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000265C90356A0, 40 bytes long.
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{260} normal block at 0x00000265C9030760, 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 0x00000265C9035DE0, 16 bytes long.
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{94} normal block at 0x00000265C9031360, 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 0x00000265C902DDA0, 16 bytes long.
Data: <0â Ée > 30 E2 01 C9 65 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000265C901E230, 40 bytes long.
Data: < Ý Ée ` Ée > A0 DD 02 C9 65 02 00 00 60 13 03 C9 65 02 00 00
{71} normal block at 0x00000265C902D990, 16 bytes long.
Data: < êÏËö > 80 EA CF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000265C902DE90, 16 bytes long.
Data: <@éÏËö > 40 E9 CF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000265C902DDF0, 16 bytes long.
Data: <øWÌËö > F8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000265C902DA80, 16 bytes long.
Data: <ØWÌËö > D8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000265C902DBC0, 16 bytes long.
Data: <P ÌËö > 50 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000265C902DD00, 16 bytes long.
Data: <0 ÌËö > 30 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000265C902D850, 16 bytes long.
Data: <à ÌËö > E0 02 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000265C902DD50, 16 bytes long.
Data: < ÌËö > 10 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000265C902DCB0, 16 bytes long.
Data: <p ÌËö > 70 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000265C902DA30, 16 bytes long.
Data: < ÀÊËö > 18 C0 CA CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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