Task 38642132
| Name | tnks2_A16_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND4399_1 |
| Workunit | 31586066 |
| Created | 5 May 2026, 3:16:40 UTC |
| Sent | 5 May 2026, 3:16:49 UTC |
| Report deadline | 10 May 2026, 3:16:49 UTC |
| Received | 5 May 2026, 5:33:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651493 |
| Run time | 1 hours 55 min 3 sec |
| CPU time | 1 hours 52 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,566.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.70 MB |
| Peak swap size | 5.02 GB |
| Peak disk usage | 2.93 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>
13:38:58 (18512): wrapper (7.9.26016): starting
13:38:58 (18512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
13:39:02 (18512): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:39:02 (18512): 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
15:31:43 (18512): C:/Windows/system32/cmd.exe exited; CPU time 6768.968750
15:31:43 (18512): app exit status: 0x16
15:31:43 (18512): 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: 85664821 bytes.
Dumping objects ->
{3835192} normal block at 0x000001CB044F0BC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001CB044F1410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x000001CB044F0D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835159} normal block at 0x000001CB044F0920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835148} normal block at 0x000001CB044F0F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835117} normal block at 0x000001CB0460F8F0, 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) : {3835104} normal block at 0x000001CB02A9B1B0, 8 bytes long.
Data: < § Ë > 00 00 A7 02 CB 01 00 00
{3833947} normal block at 0x000001CB02A9B480, 8 bytes long.
Data: < A` Ë > 80 41 60 04 CB 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CB02AA4C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB02A90F40, 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 0x000001CB02AA6800, 16 bytes long.
Data: <Xsª Ë > 58 73 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB02AA6670, 16 bytes long.
Data: <0sª Ë > 30 73 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CB02AA22A0, 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 0x000001CB02AA6120, 16 bytes long.
Data: < sª Ë > 08 73 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB02AA6940, 16 bytes long.
Data: <àrª Ë > E0 72 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB02AA5EA0, 16 bytes long.
Data: <¸rª Ë > B8 72 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB02AA68A0, 16 bytes long.
Data: < rª Ë > 90 72 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB02AA15B0, 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 0x000001CB02AA5DB0, 16 bytes long.
Data: <Hû¨ Ë > 48 FB A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB02AA1D60, 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 0x000001CB02AA60D0, 16 bytes long.
Data: < û¨ Ë > 20 FB A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB02AA5CC0, 16 bytes long.
Data: <øú¨ Ë > F8 FA A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB02AA6BC0, 16 bytes long.
Data: <Ðú¨ Ë > D0 FA A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB02AA6580, 16 bytes long.
Data: <¨ú¨ Ë > A8 FA A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB02AA6080, 16 bytes long.
Data: < ú¨ Ë > 80 FA A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB02AA6A30, 16 bytes long.
Data: <Xú¨ Ë > 58 FA A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB02AA1B80, 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 0x000001CB02AA67B0, 16 bytes long.
Data: <0ú¨ Ë > 30 FA A8 02 CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB02A8FA30, 320 bytes long.
Data: <°gª Ë ª Ë > B0 67 AA 02 CB 01 00 00 80 1B AA 02 CB 01 00 00
{269} normal block at 0x000001CB02AA6990, 16 bytes long.
Data: <prª Ë > 70 72 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB02AA6B20, 16 bytes long.
Data: <Hrª Ë > 48 72 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB02AA2060, 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 0x000001CB02AA6AD0, 16 bytes long.
Data: < rª Ë > 20 72 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB02AA2480, 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 0x000001CB02AA5C70, 16 bytes long.
Data: <hqª Ë > 68 71 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CB02AA6760, 16 bytes long.
Data: <@qª Ë > 40 71 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB02AA5F90, 16 bytes long.
Data: < qª Ë > 18 71 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB02AA6030, 16 bytes long.
Data: <ðpª Ë > F0 70 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CB02AA5D10, 16 bytes long.
Data: <Èpª Ë > C8 70 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB02AA6850, 16 bytes long.
Data: < pª Ë > A0 70 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CB02AA64E0, 16 bytes long.
Data: <p ª Ë > 70 17 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CB02AA1770, 40 bytes long.
Data: <àdª Ë ðø` Ë > E0 64 AA 02 CB 01 00 00 F0 F8 60 04 CB 01 00 00
{255} normal block at 0x000001CB02AA69E0, 16 bytes long.
Data: < pª Ë > 80 70 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CB02AA63F0, 16 bytes long.
Data: <Xpª Ë > 58 70 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CB02AA2660, 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 0x000001CB02AA6710, 16 bytes long.
Data: <0pª Ë > 30 70 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001CB02AA7030, 992 bytes long.
Data: < gª Ë `&ª Ë > 10 67 AA 02 CB 01 00 00 60 26 AA 02 CB 01 00 00
{87} normal block at 0x000001CB02AA2A20, 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 0x000001CB02A9BE80, 16 bytes long.
Data: < ª Ë > 00 17 AA 02 CB 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001CB02AA1700, 40 bytes long.
Data: < ¾© Ë *ª Ë > 80 BE A9 02 CB 01 00 00 20 2A AA 02 CB 01 00 00
{64} normal block at 0x000001CB02A9B840, 16 bytes long.
Data: < êü"÷ > 80 EA FC 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB02A9B570, 16 bytes long.
Data: <@éü"÷ > 40 E9 FC 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CB02A9B200, 16 bytes long.
Data: <øWù"÷ > F8 57 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CB02A9B930, 16 bytes long.
Data: <ØWù"÷ > D8 57 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CB02A9B4D0, 16 bytes long.
Data: <P ù"÷ > 50 04 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CB02A9BFC0, 16 bytes long.
Data: <0 ù"÷ > 30 04 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CB02A9BCF0, 16 bytes long.
Data: <à ù"÷ > E0 02 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CB02A9B5C0, 16 bytes long.
Data: < ù"÷ > 10 04 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CB02A9B610, 16 bytes long.
Data: <p ù"÷ > 70 04 F9 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001CB02A9B160, 16 bytes long.
Data: < À÷"÷ > 18 C0 F7 22 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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