Task 38610685
| Name | hif2a_A04_A15_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3307_1 |
| Workunit | 31562967 |
| Created | 15 Apr 2026, 12:08:02 UTC |
| Sent | 15 Apr 2026, 12:08:02 UTC |
| Report deadline | 20 Apr 2026, 12:08:02 UTC |
| Received | 16 Apr 2026, 8:41:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 565480 |
| Run time | 11 hours 36 min 1 sec |
| CPU time | 9 hours 55 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,181.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 420.20 MB |
| Peak swap size | 1.91 GB |
| Peak disk usage | 3.70 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>
15:08:47 (5080): wrapper (7.9.26016): starting
15:08:47 (5080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
15:08:52 (5080): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:08:52 (5080): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
02:39:54 (5080): C:/Windows/system32/cmd.exe exited; CPU time 35751.562500
02:39:54 (5080): app exit status: 0x16
02:39:54 (5080): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 416930627 bytes.
Dumping objects ->
{3835251} normal block at 0x000001F63C056250, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001F63C055FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001F63C056950, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x000001F63C056170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000001F63C0568E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x000001F63BFBB740, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x000001F63A4A2AC0, 235 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) : {3835162} normal block at 0x000001F63A496A60, 8 bytes long.
Data: < E:ö > 00 00 45 3A F6 01 00 00
{3834555} normal block at 0x000001F63A4A2730, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001F63A496830, 8 bytes long.
Data: < yõ;ö > 00 79 F5 3B F6 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F63A4A00C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F63A49C390, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001F63A4A11A0, 16 bytes long.
Data: <x7J:ö > 78 37 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F63A4A1150, 16 bytes long.
Data: <P7J:ö > 50 37 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F63A49D220, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001F63A4A1100, 16 bytes long.
Data: <(7J:ö > 28 37 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F63A4A1060, 16 bytes long.
Data: < 7J:ö > 00 37 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F63A4A16F0, 16 bytes long.
Data: <Ø6J:ö > D8 36 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F63A4A1830, 16 bytes long.
Data: <°6J:ö > B0 36 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F63A49B490, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001F63A4A1B00, 16 bytes long.
Data: <(ÃI:ö > 28 C3 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F63A49CBC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001F63A4A1010, 16 bytes long.
Data: < ÃI:ö > 00 C3 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F63A4A1CE0, 16 bytes long.
Data: <ØÂI:ö > D8 C2 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F63A4A1650, 16 bytes long.
Data: <°ÂI:ö > B0 C2 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F63A4A1A60, 16 bytes long.
Data: < ÂI:ö > 88 C2 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F63A4A1880, 16 bytes long.
Data: <`ÂI:ö > 60 C2 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F63A4A16A0, 16 bytes long.
Data: <8ÂI:ö > 38 C2 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F63A49C560, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000001F63A4A1380, 16 bytes long.
Data: < ÂI:ö > 10 C2 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F63A49C210, 320 bytes long.
Data: < J:ö `ÅI:ö > 80 13 4A 3A F6 01 00 00 60 C5 49 3A F6 01 00 00
{268} normal block at 0x000001F63A4A0F70, 16 bytes long.
Data: < 6J:ö > 90 36 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F63A4A0FC0, 16 bytes long.
Data: <h6J:ö > 68 36 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F63A49D1C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001F63A4A11F0, 16 bytes long.
Data: <@6J:ö > 40 36 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F63A49D340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001F63A4A0F20, 16 bytes long.
Data: < 5J:ö > 88 35 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F63A4A1A10, 16 bytes long.
Data: <`5J:ö > 60 35 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F63A4A1970, 16 bytes long.
Data: <85J:ö > 38 35 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F63A4A1600, 16 bytes long.
Data: < 5J:ö > 10 35 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F63A4A1C90, 16 bytes long.
Data: <è4J:ö > E8 34 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F63A4A10B0, 16 bytes long.
Data: <À4J:ö > C0 34 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F63A4A1330, 16 bytes long.
Data: <ð±I:ö > F0 B1 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F63A49B1F0, 40 bytes long.
Data: <0 J:ö @·û;ö > 30 13 4A 3A F6 01 00 00 40 B7 FB 3B F6 01 00 00
{254} normal block at 0x000001F63A4A1920, 16 bytes long.
Data: < 4J:ö > A0 34 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F63A4A1B50, 16 bytes long.
Data: <x4J:ö > 78 34 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F63A49CCE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001F63A4A1470, 16 bytes long.
Data: <P4J:ö > 50 34 4A 3A F6 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001F63A4A3450, 992 bytes long.
Data: <p J:ö àÌI:ö > 70 14 4A 3A F6 01 00 00 E0 CC 49 3A F6 01 00 00
{86} normal block at 0x000001F63A49C4A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001F63A496600, 16 bytes long.
Data: < ±I:ö > 10 B1 49 3A F6 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F63A49B110, 40 bytes long.
Data: < fI:ö  ÄI:ö > 00 66 49 3A F6 01 00 00 A0 C4 49 3A F6 01 00 00
{63} normal block at 0x000001F63A4969C0, 16 bytes long.
Data: < ê3Ç÷ > 80 EA 33 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F63A4968D0, 16 bytes long.
Data: <@é3Ç÷ > 40 E9 33 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F63A496BA0, 16 bytes long.
Data: <øW0Ç÷ > F8 57 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F63A497050, 16 bytes long.
Data: <ØW0Ç÷ > D8 57 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F63A496560, 16 bytes long.
Data: <P 0Ç÷ > 50 04 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F63A497000, 16 bytes long.
Data: <0 0Ç÷ > 30 04 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F63A4964C0, 16 bytes long.
Data: <à 0Ç÷ > E0 02 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F63A496740, 16 bytes long.
Data: < 0Ç÷ > 10 04 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F63A496380, 16 bytes long.
Data: <p 0Ç÷ > 70 04 30 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001F63A4971E0, 16 bytes long.
Data: < À.Ç÷ > 18 C0 2E C7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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