Task 38643330
| Name | shp2_A22_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_1 |
| Workunit | 31589744 |
| Created | 7 May 2026, 12:29:36 UTC |
| Sent | 7 May 2026, 12:29:41 UTC |
| Report deadline | 12 May 2026, 12:29:41 UTC |
| Received | 7 May 2026, 14:40:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638061 |
| Run time | 45 min 19 sec |
| CPU time | 43 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,398.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.75 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 2.82 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>
08:53:57 (7788): wrapper (7.9.26016): starting
08:53:57 (7788): 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
08:53:59 (7788): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:53:59 (7788): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
09:38:08 (7788): C:/Windows/system32/cmd.exe exited; CPU time 2614.250000
09:38:08 (7788): app exit status: 0x16
09:38:08 (7788): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 45121377 bytes.
Dumping objects ->
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{3835220} normal block at 0x0000021CD785CA40, 48 bytes long.
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{3835209} normal block at 0x0000021CD785CEA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835198} normal block at 0x0000021CD5AA49E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x0000021CD5AA4900, 48 bytes long.
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835145} normal block at 0x0000021CD78BE680, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835142} normal block at 0x0000021CD5A9D890, 8 bytes long.
Data: < ùÕ > 00 00 F9 D5 1C 02 00 00
{3834540} normal block at 0x0000021CD78BE3C0, 102 bytes long.
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{3833959} normal block at 0x0000021CD5A9D7A0, 8 bytes long.
Data: < ×¨Õ > 00 D7 A8 D5 1C 02 00 00
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{292} normal block at 0x0000021CD5AA5460, 16 bytes long.
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{291} normal block at 0x0000021CD5AA5730, 16 bytes long.
Data: <0fªÕ > 30 66 AA D5 1C 02 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x0000021CD5AA4BA0, 48 bytes long.
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{287} normal block at 0x0000021CD5AA5F00, 16 bytes long.
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{286} normal block at 0x0000021CD5AA1550, 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 0x0000021CD5AA6130, 16 bytes long.
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{283} normal block at 0x0000021CD5AA5640, 16 bytes long.
Data: <è ©Õ > E8 06 A9 D5 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CD5AA5FF0, 16 bytes long.
Data: <À ©Õ > C0 06 A9 D5 1C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021CD5AA5410, 16 bytes long.
Data: < ©Õ > 98 06 A9 D5 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021CD5AA5D70, 16 bytes long.
Data: <p ©Õ > 70 06 A9 D5 1C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021CD5AA55F0, 16 bytes long.
Data: <H ©Õ > 48 06 A9 D5 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CD5AA1490, 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 0x0000021CD5AA5C30, 16 bytes long.
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{276} normal block at 0x0000021CD5A90620, 320 bytes long.
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{275} normal block at 0x0000021CD5AA62C0, 16 bytes long.
Data: <ÀeªÕ > C0 65 AA D5 1C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021CD5AA5910, 16 bytes long.
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{273} normal block at 0x0000021CD5AA1010, 32 bytes long.
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{272} normal block at 0x0000021CD5AA5AA0, 16 bytes long.
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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
{270} normal block at 0x0000021CD5AA5BE0, 16 bytes long.
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{269} normal block at 0x0000021CD5AA5500, 16 bytes long.
Data: < dªÕ > 90 64 AA D5 1C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021CD5AA5820, 16 bytes long.
Data: <hdªÕ > 68 64 AA D5 1C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021CD5AA61D0, 16 bytes long.
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{266} normal block at 0x0000021CD5AA5E60, 16 bytes long.
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{265} normal block at 0x0000021CD5AA53C0, 16 bytes long.
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{263} normal block at 0x0000021CD5AA5690, 16 bytes long.
Data: <°GªÕ > B0 47 AA D5 1C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021CD5AA47B0, 40 bytes long.
Data: < VªÕ   Š× > 90 56 AA D5 1C 02 00 00 A0 81 8A D7 1C 02 00 00
{261} normal block at 0x0000021CD5AA59B0, 16 bytes long.
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{260} normal block at 0x0000021CD5AA5D20, 16 bytes long.
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{259} normal block at 0x0000021CD5AA1430, 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 0x0000021CD5AA57D0, 16 bytes long.
Data: < cªÕ > 80 63 AA D5 1C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021CD5AA6380, 992 bytes long.
Data: <ÐWªÕ 0 ªÕ > D0 57 AA D5 1C 02 00 00 30 14 AA D5 1C 02 00 00
{93} normal block at 0x0000021CD5AA14F0, 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 0x0000021CD5A9D570, 16 bytes long.
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{91} normal block at 0x0000021CD5AA4EB0, 40 bytes long.
Data: <pÕ©Õ ð ªÕ > 70 D5 A9 D5 1C 02 00 00 F0 14 AA D5 1C 02 00 00
{70} normal block at 0x0000021CD5A9DA20, 16 bytes long.
Data: < êoh÷ > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021CD5A9DC50, 16 bytes long.
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{68} normal block at 0x0000021CD5A9D2F0, 16 bytes long.
Data: <øWlh÷ > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021CD5A9D480, 16 bytes long.
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{66} normal block at 0x0000021CD5A9DC00, 16 bytes long.
Data: <P lh÷ > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021CD5A9DED0, 16 bytes long.
Data: <0 lh÷ > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021CD5A9D430, 16 bytes long.
Data: <à lh÷ > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021CD5A9D2A0, 16 bytes long.
Data: < lh÷ > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021CD5A9D520, 16 bytes long.
Data: <p lh÷ > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021CD5A9D3E0, 16 bytes long.
Data: < Àjh÷ > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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