Task 38599275
| Name | p38_A23_A28_r0_2-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND9564_1 |
| Workunit | 31554218 |
| Created | 8 Apr 2026, 16:25:53 UTC |
| Sent | 8 Apr 2026, 16:26:03 UTC |
| Report deadline | 13 Apr 2026, 16:26:03 UTC |
| Received | 8 Apr 2026, 20:53:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648000 |
| Run time | 4 hours 19 min 20 sec |
| CPU time | 4 hours 16 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,228.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 682.11 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:30:21 (21996): wrapper (7.9.26016): starting
12:30:21 (21996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
12:30:23 (21996): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:30:23 (21996): 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\10\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\10\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.
12:37:39 (24760): wrapper (7.9.26016): starting
12:37:39 (24760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\10\tmp already exists.
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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
16:50:55 (24760): C:/Windows/system32/cmd.exe exited; CPU time 15415.015625
16:50:55 (24760): app exit status: 0x16
16:50:55 (24760): 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: 290482023 bytes.
Dumping objects ->
{3849968} normal block at 0x00000203AEE2DC00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849957} normal block at 0x00000203AD0055A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849946} normal block at 0x00000203AD005060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849935} normal block at 0x00000203AD005530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849924} normal block at 0x00000203AD005220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849893} normal block at 0x00000203AEE79A00, 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) : {3849880} normal block at 0x00000203ACFFD510, 8 bytes long.
Data: < ø¬ > 00 00 F8 AC 03 02 00 00
{3848644} normal block at 0x00000203ACFFD6A0, 8 bytes long.
Data: < ×þ¬ > 80 D7 FE AC 03 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000203ACFF1190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000203ACFF21E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000203AD0061E0, 16 bytes long.
Data: <xj ­ > 78 6A 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
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Data: <Pj ­ > 50 6A 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x00000203AD0065F0, 16 bytes long.
Data: <°i ­ > B0 69 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000203AD0053E0, 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 0x00000203AD005BF0, 16 bytes long.
Data: < îþ¬ > 98 EE FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000203AD000C70, 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 0x00000203AD005A10, 16 bytes long.
Data: <pîþ¬ > 70 EE FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000203AD005CE0, 16 bytes long.
Data: <Hîþ¬ > 48 EE FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000203AD005D30, 16 bytes long.
Data: < îþ¬ > 20 EE FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000203AD0059C0, 16 bytes long.
Data: <øíþ¬ > F8 ED FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000203AD006190, 16 bytes long.
Data: <Ðíþ¬ > D0 ED FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000203AD006230, 16 bytes long.
Data: <¨íþ¬ > A8 ED FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000203AD001090, 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 0x00000203AD006550, 16 bytes long.
Data: < íþ¬ > 80 ED FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000203ACFEED80, 320 bytes long.
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{276} normal block at 0x00000203AD005FB0, 16 bytes long.
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Data: <hi ­ > 68 69 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000203AD000C10, 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 0x00000203AD005BA0, 16 bytes long.
Data: <@i ­ > 40 69 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000203AD0015D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000203AD006460, 16 bytes long.
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{270} normal block at 0x00000203AD005C90, 16 bytes long.
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{269} normal block at 0x00000203AD006500, 16 bytes long.
Data: <8h ­ > 38 68 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
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Data: <èg ­ > E8 67 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
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Data: <Àg ­ > C0 67 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000203AD0062D0, 16 bytes long.
Data: < R ­ > 90 52 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000203AD005290, 40 bytes long.
Data: <Ðb ­ šç® > D0 62 00 AD 03 02 00 00 00 9A E7 AE 03 02 00 00
{262} normal block at 0x00000203AD005B50, 16 bytes long.
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{261} normal block at 0x00000203AD005EC0, 16 bytes long.
Data: <xg ­ > 78 67 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000203AD000D90, 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 0x00000203AD005B00, 16 bytes long.
Data: <Pg ­ > 50 67 00 AD 03 02 00 00 00 00 00 00 00 00 00 00
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Data: < [ ­ ­ > 00 5B 00 AD 03 02 00 00 90 0D 00 AD 03 02 00 00
{94} normal block at 0x00000203AD001030, 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 0x00000203ACFFD420, 16 bytes long.
Data: < Áþ¬ > 20 C1 FE AC 03 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000203ACFEC120, 40 bytes long.
Data: < Ôÿ¬ 0 ­ > 20 D4 FF AC 03 02 00 00 30 10 00 AD 03 02 00 00
{71} normal block at 0x00000203ACFFD880, 16 bytes long.
Data: < êÛ5÷ > 80 EA DB 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000203ACFFD0B0, 16 bytes long.
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{69} normal block at 0x00000203ACFFDDD0, 16 bytes long.
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{68} normal block at 0x00000203ACFFD5B0, 16 bytes long.
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{67} normal block at 0x00000203ACFFD2E0, 16 bytes long.
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{66} normal block at 0x00000203ACFFD290, 16 bytes long.
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{65} normal block at 0x00000203ACFFD560, 16 bytes long.
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{64} normal block at 0x00000203ACFFDBA0, 16 bytes long.
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{63} normal block at 0x00000203ACFFD740, 16 bytes long.
Data: <p Ø5÷ > 70 04 D8 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000203ACFFD8D0, 16 bytes long.
Data: < ÀÖ5÷ > 18 C0 D6 35 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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