Task 38643948
| Name | shp2_A18_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5004_3 |
| Workunit | 31589681 |
| Created | 7 May 2026, 23:30:21 UTC |
| Sent | 7 May 2026, 23:30:25 UTC |
| Report deadline | 12 May 2026, 23:30:25 UTC |
| Received | 8 May 2026, 11:53:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650754 |
| Run time | 4 hours 45 min 56 sec |
| CPU time | 4 hours 45 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.08 MB |
| Peak swap size | 10.00 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>
08:13:10 (10524): wrapper (7.9.26016): starting
08:13:10 (10524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
08:13:12 (10524): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:13:12 (10524): 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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\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
12:52:22 (10524): C:/Windows/system32/cmd.exe exited; CPU time 17156.906250
12:52:22 (10524): app exit status: 0x16
12:52:22 (10524): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 177896205 bytes.
Dumping objects ->
{3835229} normal block at 0x000001A288616170, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835218} normal block at 0x000001A28A1F4210, 32 bytes long.
Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835207} normal block at 0x000001A28A1F4AB0, 32 bytes long.
Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61
{3835196} normal block at 0x000001A28A1F4450, 32 bytes long.
Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835185} normal block at 0x000001A28A1F4390, 32 bytes long.
Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64
{3835154} normal block at 0x000001A2886161E0, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835143} normal block at 0x000001A28A15CA80, 180 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) : {3835140} normal block at 0x000001A2885E64B0, 8 bytes long.
Data: < \ ¢ > 00 00 5C 88 A2 01 00 00
{3834543} normal block at 0x000001A28A15C3F0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001A2885E6460, 8 bytes long.
Data: <P³ Š¢ > 50 B3 0B 8A A2 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A2885F1050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A2885EBEB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001A2885F29F0, 16 bytes long.
Data: < 2_ ¢ > 88 32 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A2885F2E00, 16 bytes long.
Data: <`2_ ¢ > 60 32 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A2885ED2E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001A2885F20E0, 16 bytes long.
Data: <82_ ¢ > 38 32 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A2885F2DB0, 16 bytes long.
Data: < 2_ ¢ > 10 32 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A2885F24F0, 16 bytes long.
Data: <è1_ ¢ > E8 31 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A2885F2D10, 16 bytes long.
Data: <À1_ ¢ > C0 31 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A2885EAC30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001A2885F2450, 16 bytes long.
Data: <H¾^ ¢ > 48 BE 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A2885ED100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001A2885F22C0, 16 bytes long.
Data: < ¾^ ¢ > 20 BE 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A2885F2090, 16 bytes long.
Data: <ø½^ ¢ > F8 BD 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A2885F29A0, 16 bytes long.
Data: <н^ ¢ > D0 BD 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A2885F2B80, 16 bytes long.
Data: <¨½^ ¢ > A8 BD 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A2885F2AE0, 16 bytes long.
Data: < ½^ ¢ > 80 BD 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A2885F2220, 16 bytes long.
Data: <X½^ ¢ > 58 BD 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A2885ED460, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001A2885F2D60, 16 bytes long.
Data: <0½^ ¢ > 30 BD 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A2885EBD30, 320 bytes long.
Data: <`-_ ¢ `Ô^ ¢ > 60 2D 5F 88 A2 01 00 00 60 D4 5E 88 A2 01 00 00
{269} normal block at 0x000001A2885F2A90, 16 bytes long.
Data: < 1_ ¢ > A0 31 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A2885F1FA0, 16 bytes long.
Data: <x1_ ¢ > 78 31 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A2885ED820, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001A2885F28B0, 16 bytes long.
Data: <P1_ ¢ > 50 31 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A2885ED6A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001A2885F2EF0, 16 bytes long.
Data: < 0_ ¢ > 98 30 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A2885F2B30, 16 bytes long.
Data: <p0_ ¢ > 70 30 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A2885F2360, 16 bytes long.
Data: <H0_ ¢ > 48 30 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A2885F2950, 16 bytes long.
Data: < 0_ ¢ > 20 30 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A2885F26D0, 16 bytes long.
Data: <ø/_ ¢ > F8 2F 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A2885F2EA0, 16 bytes long.
Data: <Ð/_ ¢ > D0 2F 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A2885F2860, 16 bytes long.
Data: <°¯^ ¢ > B0 AF 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A2885EAFB0, 40 bytes long.
Data: <`(_ ¢ àaa ¢ > 60 28 5F 88 A2 01 00 00 E0 61 61 88 A2 01 00 00
{255} normal block at 0x000001A2885F27C0, 16 bytes long.
Data: <°/_ ¢ > B0 2F 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A2885F2040, 16 bytes long.
Data: < /_ ¢ > 88 2F 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001A2885ED7C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001A2885F2770, 16 bytes long.
Data: <`/_ ¢ > 60 2F 5F 88 A2 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001A2885F2F60, 992 bytes long.
Data: <p'_ ¢ À×^ ¢ > 70 27 5F 88 A2 01 00 00 C0 D7 5E 88 A2 01 00 00
{87} normal block at 0x000001A2885ED0A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001A2885E6050, 16 bytes long.
Data: <@¯^ ¢ > 40 AF 5E 88 A2 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001A2885EAF40, 40 bytes long.
Data: <P`^ ¢  Ð^ ¢ > 50 60 5E 88 A2 01 00 00 A0 D0 5E 88 A2 01 00 00
{64} normal block at 0x000001A2885E6AF0, 16 bytes long.
Data: < êWÝ÷ > 80 EA 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A2885E62D0, 16 bytes long.
Data: <@éWÝ÷ > 40 E9 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A2885E6140, 16 bytes long.
Data: <øWTÝ÷ > F8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A2885E63C0, 16 bytes long.
Data: <ØWTÝ÷ > D8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A2885E6550, 16 bytes long.
Data: <P TÝ÷ > 50 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A2885E6A50, 16 bytes long.
Data: <0 TÝ÷ > 30 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A2885E66E0, 16 bytes long.
Data: <à TÝ÷ > E0 02 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A2885E6690, 16 bytes long.
Data: < TÝ÷ > 10 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A2885E68C0, 16 bytes long.
Data: <p TÝ÷ > 70 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001A2885E6000, 16 bytes long.
Data: < ÀRÝ÷ > 18 C0 52 DD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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