Task 38623244
| Name | HIF2A_2_A39_A17_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND1674_0 |
| Workunit | 31573886 |
| Created | 21 Apr 2026, 8:41:06 UTC |
| Sent | 21 Apr 2026, 8:41:07 UTC |
| Report deadline | 26 Apr 2026, 8:41:07 UTC |
| Received | 22 Apr 2026, 2:07:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 520656 |
| Run time | 1 hours 29 min 40 sec |
| CPU time | 1 hours 27 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,457.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 451.85 MB |
| Peak swap size | 6.41 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:36:39 (9324): wrapper (7.9.26016): starting
20:36:39 (9324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
20:36:40 (9324): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:36:40 (9324): 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
22:06:02 (9324): C:/Windows/system32/cmd.exe exited; CPU time 5259.718750
22:06:02 (9324): app exit status: 0x16
22:06:02 (9324): 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: 68252675 bytes.
Dumping objects ->
{3835256} normal block at 0x000002397F0E6970, 48 bytes long.
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{3835245} normal block at 0x000002397F0E6E40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000002397F0E7460, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835223} normal block at 0x000002397D4C4F40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000002397D4C52C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835181} normal block at 0x000002397F096840, 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) : {3835168} normal block at 0x000002397D4BD340, 8 bytes long.
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{3833959} normal block at 0x000002397D4BDC50, 8 bytes long.
Data: <àÙJ}9 > E0 D9 4A 7D 39 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002397D4B2340, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002397D4AE840, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002397D4C5F90, 16 bytes long.
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Data: <pkL}9 > 70 6B 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002397D4C1560, 32 bytes long.
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{291} normal block at 0x000002397D4C5A90, 16 bytes long.
Data: < kL}9 > 20 6B 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002397D4C6580, 16 bytes long.
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{289} normal block at 0x000002397D4C5F40, 16 bytes long.
Data: <ÐjL}9 > D0 6A 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002397D4C4D10, 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 0x000002397D4C6440, 16 bytes long.
Data: <Ø(K}9 > D8 28 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002397D4C1140, 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 0x000002397D4C5A40, 16 bytes long.
Data: <°(K}9 > B0 28 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002397D4C6170, 16 bytes long.
Data: < (K}9 > 88 28 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002397D4C5DB0, 16 bytes long.
Data: <`(K}9 > 60 28 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002397D4C6710, 16 bytes long.
Data: <8(K}9 > 38 28 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002397D4C5D60, 16 bytes long.
Data: < (K}9 > 10 28 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002397D4C6260, 16 bytes long.
Data: <è'K}9 > E8 27 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002397D4C10E0, 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 0x000002397D4C5CC0, 16 bytes long.
Data: <À'K}9 > C0 27 4B 7D 39 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002397D4B27C0, 320 bytes long.
Data: <À\L}9 à L}9 > C0 5C 4C 7D 39 02 00 00 E0 10 4C 7D 39 02 00 00
{275} normal block at 0x000002397D4C5EF0, 16 bytes long.
Data: <°jL}9 > B0 6A 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002397D4C5EA0, 16 bytes long.
Data: < jL}9 > 88 6A 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002397D4C17A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002397D4C59A0, 16 bytes long.
Data: <`jL}9 > 60 6A 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002397D4C1080, 32 bytes long.
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 0x000002397D4C59F0, 16 bytes long.
Data: <¨iL}9 > A8 69 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002397D4C5B30, 16 bytes long.
Data: < iL}9 > 80 69 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002397D4C6350, 16 bytes long.
Data: <XiL}9 > 58 69 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002397D4C66C0, 16 bytes long.
Data: <0iL}9 > 30 69 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002397D4C5FE0, 16 bytes long.
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{265} normal block at 0x000002397D4C5D10, 16 bytes long.
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{263} normal block at 0x000002397D4C6670, 16 bytes long.
Data: <`NL}9 > 60 4E 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002397D4C4E60, 40 bytes long.
Data: <pfL}9 @h 9 > 70 66 4C 7D 39 02 00 00 40 68 09 7F 39 02 00 00
{261} normal block at 0x000002397D4C5C70, 16 bytes long.
Data: <ÀhL}9 > C0 68 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002397D4C5E00, 16 bytes long.
Data: < hL}9 > 98 68 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002397D4C1380, 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 0x000002397D4C6300, 16 bytes long.
Data: <phL}9 > 70 68 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002397D4C6870, 992 bytes long.
Data: < cL}9 L}9 > 00 63 4C 7D 39 02 00 00 80 13 4C 7D 39 02 00 00
{93} normal block at 0x000002397D4C1980, 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 0x000002397D4BD2F0, 16 bytes long.
Data: < LL}9 > A0 4C 4C 7D 39 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002397D4C4CA0, 40 bytes long.
Data: <ðÒK}9 L}9 > F0 D2 4B 7D 39 02 00 00 80 19 4C 7D 39 02 00 00
{70} normal block at 0x000002397D4BD840, 16 bytes long.
Data: < êÿr÷ > 80 EA FF 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002397D4BD4D0, 16 bytes long.
Data: <@éÿr÷ > 40 E9 FF 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002397D4BD7F0, 16 bytes long.
Data: <øWür÷ > F8 57 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002397D4BD930, 16 bytes long.
Data: <ØWür÷ > D8 57 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002397D4BD6B0, 16 bytes long.
Data: <P ür÷ > 50 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002397D4BD1B0, 16 bytes long.
Data: <0 ür÷ > 30 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002397D4BD3E0, 16 bytes long.
Data: <à ür÷ > E0 02 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002397D4BD520, 16 bytes long.
Data: < ür÷ > 10 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002397D4BD250, 16 bytes long.
Data: <p ür÷ > 70 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002397D4BDB10, 16 bytes long.
Data: < Àúr÷ > 18 C0 FA 72 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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