Task 38609186
| Name | p38_A04_A01_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND9862_0 |
| Workunit | 31562312 |
| Created | 14 Apr 2026, 21:35:40 UTC |
| Sent | 14 Apr 2026, 21:35:51 UTC |
| Report deadline | 19 Apr 2026, 21:35:51 UTC |
| Received | 15 Apr 2026, 14:32:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 565480 |
| Run time | 8 min 56 sec |
| CPU time | 4 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,181.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 624.88 MB |
| Peak swap size | 2.16 GB |
| Peak disk usage | 3.02 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>
08:25:02 (7700): wrapper (7.9.26016): starting
08:25:02 (7700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
08:25:06 (7700): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:25:06 (7700): 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
08:30:39 (7700): C:/Windows/system32/cmd.exe exited; CPU time 244.875000
08:30:39 (7700): app exit status: 0x16
08:30:39 (7700): 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: 2918083 bytes.
Dumping objects ->
{3835251} normal block at 0x000001E843955DF0, 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 0x000001E8439566B0, 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 0x000001E843955E60, 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 0x000001E843955D80, 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 0x000001E843955F40, 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 0x000001E8438BBD40, 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 0x000001E841DA2710, 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 0x000001E841D96B30, 8 bytes long.
Data: < ÍAè > 00 00 CD 41 E8 01 00 00
{3834555} normal block at 0x000001E841DA25E0, 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 0x000001E841D96360, 8 bytes long.
Data: < y…Cè > 00 79 85 43 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E841DA00A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E841D9C3A0, 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 0x000001E841DA13B0, 16 bytes long.
Data: <¨5ÚAè > A8 35 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E841DA1360, 16 bytes long.
Data: < 5ÚAè > 80 35 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E841D9CE40, 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 0x000001E841DA0F00, 16 bytes long.
Data: <X5ÚAè > 58 35 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E841DA1720, 16 bytes long.
Data: <05ÚAè > 30 35 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E841DA1900, 16 bytes long.
Data: < 5ÚAè > 08 35 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E841DA1310, 16 bytes long.
Data: <à4ÚAè > E0 34 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E841D9B6A0, 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 0x000001E841DA1C20, 16 bytes long.
Data: <È[ØAè > C8 5B D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E841D9CDE0, 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 0x000001E841DA1A40, 16 bytes long.
Data: < [ØAè > A0 5B D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E841DA12C0, 16 bytes long.
Data: <x[ØAè > 78 5B D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E841DA1540, 16 bytes long.
Data: <P[ØAè > 50 5B D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E841DA1950, 16 bytes long.
Data: <([ØAè > 28 5B D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E841DA1E00, 16 bytes long.
Data: < [ØAè > 00 5B D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E841DA1BD0, 16 bytes long.
Data: <ØZØAè > D8 5A D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E841D9CB40, 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 0x000001E841DA1400, 16 bytes long.
Data: <°ZØAè > B0 5A D8 41 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E841D85AB0, 320 bytes long.
Data: < ÚAè @ËÙAè > 00 14 DA 41 E8 01 00 00 40 CB D9 41 E8 01 00 00
{268} normal block at 0x000001E841DA1450, 16 bytes long.
Data: <À4ÚAè > C0 34 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E841DA1090, 16 bytes long.
Data: < 4ÚAè > 98 34 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E841D9D2C0, 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 0x000001E841DA1220, 16 bytes long.
Data: <p4ÚAè > 70 34 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E841D9D0E0, 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 0x000001E841DA1860, 16 bytes long.
Data: <¸3ÚAè > B8 33 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E841DA1680, 16 bytes long.
Data: < 3ÚAè > 90 33 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E841DA1DB0, 16 bytes long.
Data: <h3ÚAè > 68 33 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E841DA17C0, 16 bytes long.
Data: <@3ÚAè > 40 33 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E841DA0EB0, 16 bytes long.
Data: < 3ÚAè > 18 33 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E841DA1180, 16 bytes long.
Data: <ð2ÚAè > F0 32 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E841DA1040, 16 bytes long.
Data: <ÀµÙAè > C0 B5 D9 41 E8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E841D9B5C0, 40 bytes long.
Data: <@ ÚAè @½‹Cè > 40 10 DA 41 E8 01 00 00 40 BD 8B 43 E8 01 00 00
{254} normal block at 0x000001E841DA1B80, 16 bytes long.
Data: <Ð2ÚAè > D0 32 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E841DA0FF0, 16 bytes long.
Data: <¨2ÚAè > A8 32 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E841D9D380, 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 0x000001E841DA1C70, 16 bytes long.
Data: < 2ÚAè > 80 32 DA 41 E8 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E841DA3280, 992 bytes long.
Data: <p ÚAè ÓÙAè > 70 1C DA 41 E8 01 00 00 80 D3 D9 41 E8 01 00 00
{86} normal block at 0x000001E841D9CC00, 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 0x000001E841D96F90, 16 bytes long.
Data: <à´ÙAè > E0 B4 D9 41 E8 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E841D9B4E0, 40 bytes long.
Data: < oÙAè ÌÙAè > 90 6F D9 41 E8 01 00 00 00 CC D9 41 E8 01 00 00
{63} normal block at 0x000001E841D96810, 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 0x000001E841D97030, 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 0x000001E841D96AE0, 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 0x000001E841D96A90, 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 0x000001E841D96F40, 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 0x000001E841D96CC0, 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 0x000001E841D971C0, 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 0x000001E841D96BD0, 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 0x000001E841D96EF0, 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 0x000001E841D967C0, 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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