Task 38643243
| Name | shp2_A20_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7799_1 |
| Workunit | 31589709 |
| Created | 7 May 2026, 11:30:33 UTC |
| Sent | 7 May 2026, 11:30:40 UTC |
| Report deadline | 12 May 2026, 11:30:40 UTC |
| Received | 7 May 2026, 15:09:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506008 |
| Run time | 3 hours 8 min 55 sec |
| CPU time | 2 hours 25 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,572.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.80 MB |
| Peak swap size | 3.06 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:04:33 (46244): wrapper (7.9.26016): starting
13:04:33 (46244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
13:04:38 (46244): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:04:38 (46244): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
16:07:31 (46244): C:/Windows/system32/cmd.exe exited; CPU time 8715.625000
16:07:31 (46244): app exit status: 0x16
16:07:31 (46244): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 185475306 bytes.
Dumping objects ->
{3835260} normal block at 0x0000017D182ABED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835249} normal block at 0x0000017D182ABBC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x0000017D182AB4C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x0000017D182AB1B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000017D165A09B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x0000017D18210380, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x0000017D18211290, 85 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) : {3835171} normal block at 0x0000017D1659C840, 8 bytes long.
Data: < ü } > 00 00 FC 17 7D 01 00 00
{3834550} normal block at 0x0000017D18211AB0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x0000017D1659C110, 8 bytes long.
Data: <àìX } > E0 EC 58 16 7D 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000017D16594C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017D1658D3E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x0000017D165A7830, 16 bytes long.
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{284} normal block at 0x0000017D165A7560, 16 bytes long.
Data: < †Z } > 08 86 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
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Data: <à…Z } > E0 85 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017D165A7BA0, 16 bytes long.
Data: <¸…Z } > B8 85 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017D165A7420, 16 bytes long.
Data: < …Z } > 90 85 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017D165A0A20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x0000017D165A7920, 16 bytes long.
Data: <È1Y } > C8 31 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017D165A3B90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x0000017D165A71F0, 16 bytes long.
Data: < 1Y } > A0 31 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017D165A7CE0, 16 bytes long.
Data: <x1Y } > 78 31 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017D165A71A0, 16 bytes long.
Data: <P1Y } > 50 31 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017D165A7A60, 16 bytes long.
Data: <(1Y } > 28 31 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017D165A7150, 16 bytes long.
Data: < 1Y } > 00 31 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017D165A70B0, 16 bytes long.
Data: <Ø0Y } > D8 30 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017D165A3470, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x0000017D165A7DD0, 16 bytes long.
Data: <°0Y } > B0 30 59 16 7D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017D165930B0, 320 bytes long.
Data: <Ð}Z } p4Z } > D0 7D 5A 16 7D 01 00 00 70 34 5A 16 7D 01 00 00
{267} normal block at 0x0000017D165A7D80, 16 bytes long.
Data: <p…Z } > 70 85 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017D165A7AB0, 16 bytes long.
Data: <H…Z } > 48 85 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017D165A3410, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x0000017D165A7010, 16 bytes long.
Data: < …Z } > 20 85 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017D165A30B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x0000017D165A7D30, 16 bytes long.
Data: <h„Z } > 68 84 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017D165A7B50, 16 bytes long.
Data: <@„Z } > 40 84 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017D165A76A0, 16 bytes long.
Data: < „Z } > 18 84 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017D165A7650, 16 bytes long.
Data: <ðƒZ } > F0 83 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017D165A6F70, 16 bytes long.
Data: <ȃZ } > C8 83 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000017D165A7600, 16 bytes long.
Data: < ƒZ } > A0 83 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000017D165A7060, 16 bytes long.
Data: < Z } > 10 0E 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000017D165A0E10, 40 bytes long.
Data: <`pZ } ! } > 60 70 5A 16 7D 01 00 00 80 03 21 18 7D 01 00 00
{253} normal block at 0x0000017D165A7B00, 16 bytes long.
Data: < ƒZ } > 80 83 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000017D165A7290, 16 bytes long.
Data: <XƒZ } > 58 83 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000017D165A3D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x0000017D165A75B0, 16 bytes long.
Data: <0ƒZ } > 30 83 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000017D165A8330, 992 bytes long.
Data: <°uZ } =Z } > B0 75 5A 16 7D 01 00 00 10 3D 5A 16 7D 01 00 00
{85} normal block at 0x0000017D165A3B30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x0000017D1659C7A0, 16 bytes long.
Data: < Z } > 00 0B 5A 16 7D 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000017D165A0B00, 40 bytes long.
Data: < ÇY } 0;Z } > A0 C7 59 16 7D 01 00 00 30 3B 5A 16 7D 01 00 00
{62} normal block at 0x0000017D1659BC60, 16 bytes long.
Data: < êÅø÷ > 80 EA C5 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017D1659C6B0, 16 bytes long.
Data: <@éÅø÷ > 40 E9 C5 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017D1659C610, 16 bytes long.
Data: <øWÂø÷ > F8 57 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000017D1659BB70, 16 bytes long.
Data: <ØWÂø÷ > D8 57 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000017D1659BA80, 16 bytes long.
Data: <P Âø÷ > 50 04 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000017D1659C0C0, 16 bytes long.
Data: <0 Âø÷ > 30 04 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000017D1659BD50, 16 bytes long.
Data: <à Âø÷ > E0 02 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000017D1659C2A0, 16 bytes long.
Data: < Âø÷ > 10 04 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000017D1659C250, 16 bytes long.
Data: <p Âø÷ > 70 04 C2 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000017D1659C070, 16 bytes long.
Data: < ÀÀø÷ > 18 C0 C0 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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