Task 38643891
| Name | shp2_A22_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3297_4 |
| Workunit | 31589743 |
| Created | 7 May 2026, 22:15:42 UTC |
| Sent | 7 May 2026, 22:15:44 UTC |
| Report deadline | 12 May 2026, 22:15:44 UTC |
| Received | 8 May 2026, 9:16:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 528842 |
| Run time | 10 hours 55 min 12 sec |
| CPU time | 10 hours 49 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,010.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.41 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 3.12 GB |
Stderr output
<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
00:18:19 (23716): wrapper (7.9.26016): starting
00:18:19 (23716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
00:18:23 (23716): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:18:23 (23716): 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
11:14:46 (23716): C:/Windows/system32/cmd.exe exited; CPU time 38949.500000
11:14:46 (23716): app exit status: 0x16
11:14:46 (23716): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 639389965 bytes.
Dumping objects ->
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{3835250} normal block at 0x0000028A56B8C8D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x0000028A56B8CF60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835228} normal block at 0x0000028A54EF4AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x0000028A54EF5140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835186} normal block at 0x0000028A56BD3DD0, 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) : {3835173} normal block at 0x0000028A54EED9B0, 8 bytes long.
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{3833959} normal block at 0x0000028A54EEDDC0, 8 bytes long.
Data: < ÙíTŠ > 10 D9 ED 54 8A 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028A54EE10C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{293} normal block at 0x0000028A54EF0440, 32 bytes long.
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Data: <`kïTŠ > 60 6B EF 54 8A 02 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x0000028A54EF4B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000028A54EF5E40, 16 bytes long.
Data: <hôíTŠ > 68 F4 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028A54EF0260, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000028A54EF6200, 16 bytes long.
Data: <@ôíTŠ > 40 F4 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028A54EF61B0, 16 bytes long.
Data: < ôíTŠ > 18 F4 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028A54EF6700, 16 bytes long.
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{281} normal block at 0x0000028A54EF6160, 16 bytes long.
Data: <ÈóíTŠ > C8 F3 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028A54EF62F0, 16 bytes long.
Data: < óíTŠ > A0 F3 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028A54EF6340, 16 bytes long.
Data: <xóíTŠ > 78 F3 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028A54EF03E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000028A54EF5B70, 16 bytes long.
Data: <PóíTŠ > 50 F3 ED 54 8A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028A54EDF350, 320 bytes long.
Data: <p[ïTŠ à ïTŠ > 70 5B EF 54 8A 02 00 00 E0 03 EF 54 8A 02 00 00
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Data: <ÈjïTŠ > C8 6A EF 54 8A 02 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x0000028A54EEF8A0, 32 bytes long.
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{267} normal block at 0x0000028A54EF6610, 16 bytes long.
Data: <piïTŠ > 70 69 EF 54 8A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028A54EF6110, 16 bytes long.
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{263} normal block at 0x0000028A54EF6570, 16 bytes long.
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{262} normal block at 0x0000028A54EF4CE0, 40 bytes long.
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{261} normal block at 0x0000028A54EF62A0, 16 bytes long.
Data: < iïTŠ > 00 69 EF 54 8A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028A54EF5AD0, 16 bytes long.
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{259} normal block at 0x0000028A54EEF660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000028A54EF6750, 16 bytes long.
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{257} normal block at 0x0000028A54EF68B0, 992 bytes long.
Data: <PgïTŠ `öîTŠ > 50 67 EF 54 8A 02 00 00 60 F6 EE 54 8A 02 00 00
{93} normal block at 0x0000028A54EEFC60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000028A54EEDBE0, 16 bytes long.
Data: < NïTŠ > A0 4E EF 54 8A 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000028A54EF4EA0, 40 bytes long.
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{70} normal block at 0x0000028A54EEDE60, 16 bytes long.
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{69} normal block at 0x0000028A54EED870, 16 bytes long.
Data: <@é÷ ö > 40 E9 F7 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028A54EEDCD0, 16 bytes long.
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{67} normal block at 0x0000028A54EED820, 16 bytes long.
Data: <ØWô ö > D8 57 F4 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028A54EEE270, 16 bytes long.
Data: <P ô ö > 50 04 F4 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028A54EEE2C0, 16 bytes long.
Data: <0 ô ö > 30 04 F4 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028A54EEDFA0, 16 bytes long.
Data: <à ô ö > E0 02 F4 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028A54EEDC80, 16 bytes long.
Data: < ô ö > 10 04 F4 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028A54EED780, 16 bytes long.
Data: <p ô ö > 70 04 F4 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028A54EED500, 16 bytes long.
Data: < Àò ö > 18 C0 F2 1F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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