Task 38611154
| Name | MCL1_A38_A24_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND5403_0 |
| Workunit | 31563935 |
| Created | 15 Apr 2026, 16:39:05 UTC |
| Sent | 15 Apr 2026, 16:39:15 UTC |
| Report deadline | 20 Apr 2026, 16:39:15 UTC |
| Received | 15 Apr 2026, 19:26:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 608932 |
| Run time | 2 hours 31 min 4 sec |
| CPU time | 2 hours 18 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,157.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.45 MB |
| Peak swap size | 6.45 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
16:53:46 (6068): wrapper (7.9.26016): starting
16:53:46 (6068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
16:53:47 (6068): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:53:47 (6068): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
19:24:23 (6068): C:/Windows/system32/cmd.exe exited; CPU time 8304.609375
19:24:23 (6068): app exit status: 0x16
19:24:23 (6068): 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: 160319431 bytes.
Dumping objects ->
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{3835246} normal block at 0x0000021C3F150990, 48 bytes long.
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{3835235} normal block at 0x0000021C3F150920, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x0000021C3F1511E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x0000021C3F1508B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x0000021C3F2451A0, 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) : {3835169} normal block at 0x0000021C3D6672D0, 8 bytes long.
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{3833957} normal block at 0x0000021C3D666CE0, 8 bytes long.
Data: <À%*? > C0 25 2A 3F 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021C3D670B70, 260 bytes long.
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000021C3D671ED0, 16 bytes long.
Data: < ae= > 88 61 65 3D 1C 02 00 00 00 00 00 00 00 00 00 00
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
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{282} normal block at 0x0000021C3D672A60, 16 bytes long.
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{281} normal block at 0x0000021C3D671C00, 16 bytes long.
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{280} normal block at 0x0000021C3D672510, 16 bytes long.
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{279} normal block at 0x0000021C3D671CF0, 16 bytes long.
Data: <À`e= > C0 60 65 3D 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021C3D672150, 16 bytes long.
Data: < `e= > 98 60 65 3D 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021C3D66BB40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000021C3D672920, 16 bytes long.
Data: <p`e= > 70 60 65 3D 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021C3D656070, 320 bytes long.
Data: < )g= @»f= > 20 29 67 3D 1C 02 00 00 40 BB 66 3D 1C 02 00 00
{274} normal block at 0x0000021C3D6722E0, 16 bytes long.
Data: < Bg= > 10 42 67 3D 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021C3D672A10, 16 bytes long.
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{272} normal block at 0x0000021C3D66BFC0, 32 bytes long.
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{271} normal block at 0x0000021C3D6724C0, 16 bytes long.
Data: <ÀAg= > C0 41 67 3D 1C 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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{265} normal block at 0x0000021C3D672290, 16 bytes long.
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{264} normal block at 0x0000021C3D672240, 16 bytes long.
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{262} normal block at 0x0000021C3D672420, 16 bytes long.
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{261} normal block at 0x0000021C3D66D740, 40 bytes long.
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Data: < @g= > 20 40 67 3D 1C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021C3D6725B0, 16 bytes long.
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{258} normal block at 0x0000021C3D66BA80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000021C3D6727E0, 16 bytes long.
Data: <Ð?g= > D0 3F 67 3D 1C 02 00 00 00 00 00 00 00 00 00 00
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{92} normal block at 0x0000021C3D66C200, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000021C3D666E70, 16 bytes long.
Data: < Üf= > 80 DC 66 3D 1C 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000021C3D66DC80, 40 bytes long.
Data: <pnf= Âf= > 70 6E 66 3D 1C 02 00 00 00 C2 66 3D 1C 02 00 00
{69} normal block at 0x0000021C3D6677D0, 16 bytes long.
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{68} normal block at 0x0000021C3D667050, 16 bytes long.
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{67} normal block at 0x0000021C3D667780, 16 bytes long.
Data: <øWa}ö > F8 57 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021C3D667B40, 16 bytes long.
Data: <ØWa}ö > D8 57 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021C3D667AF0, 16 bytes long.
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{64} normal block at 0x0000021C3D667410, 16 bytes long.
Data: <0 a}ö > 30 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021C3D666FB0, 16 bytes long.
Data: <à a}ö > E0 02 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021C3D667190, 16 bytes long.
Data: < a}ö > 10 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021C3D667730, 16 bytes long.
Data: <p a}ö > 70 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021C3D666E20, 16 bytes long.
Data: < À_}ö > 18 C0 5F 7D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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