Task 38611307
| Name | p38_A22_A10_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND2843_0 |
| Workunit | 31564069 |
| Created | 15 Apr 2026, 18:19:14 UTC |
| Sent | 15 Apr 2026, 18:19:22 UTC |
| Report deadline | 20 Apr 2026, 18:19:22 UTC |
| Received | 16 Apr 2026, 6:03:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652042 |
| Run time | 9 min 3 sec |
| CPU time | 7 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,074.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 667.66 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:53:44 (13336): wrapper (7.9.26016): starting
22:53:44 (13336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
22:53:45 (13336): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:53:45 (13336): 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\BOINC2\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\BOINC2\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\BOINC2\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\ProgramData\BOINC2\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\BOINC2\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\ProgramData\BOINC2\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
23:01:59 (13336): C:/Windows/system32/cmd.exe exited; CPU time 457.218750
23:01:59 (13336): app exit status: 0x16
23:01:59 (13336): 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: 8009669 bytes.
Dumping objects ->
{3835650} normal block at 0x00000189D7249F90, 48 bytes long.
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{3835639} normal block at 0x00000189D7224190, 48 bytes long.
Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835628} normal block at 0x00000189D7224120, 48 bytes long.
Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61
{3835617} normal block at 0x00000189D72240B0, 48 bytes long.
Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835606} normal block at 0x00000189D7223FD0, 48 bytes long.
Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61
{3835575} normal block at 0x00000189D8FC72A0, 64 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x00000189D721DC40, 8 bytes long.
Data: < z׉ > 00 00 7A D7 89 01 00 00
{3833961} normal block at 0x00000189D721D470, 8 bytes long.
Data: < …$׉ > 20 85 24 D7 89 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000189D7211460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000189D7212470, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000189D7224AB0, 16 bytes long.
Data: <ÈZ"׉ > C8 5A 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000189D7225410, 16 bytes long.
Data: < Z"׉ > A0 5A 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000189D72217E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000189D7224A60, 16 bytes long.
Data: <xZ"׉ > 78 5A 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000189D7225460, 16 bytes long.
Data: <PZ"׉ > 50 5A 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000189D7224CE0, 16 bytes long.
Data: <(Z"׉ > 28 5A 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000189D7224970, 16 bytes long.
Data: < Z"׉ > 00 5A 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000189D7224510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000189D7224920, 16 bytes long.
Data: <èî ׉ > E8 EE 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000189D72210C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000189D72253C0, 16 bytes long.
Data: <Àî ׉ > C0 EE 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000189D7225640, 16 bytes long.
Data: < î ׉ > 98 EE 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000189D72249C0, 16 bytes long.
Data: <pî ׉ > 70 EE 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000189D7225370, 16 bytes long.
Data: <Hî ׉ > 48 EE 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000189D7225320, 16 bytes long.
Data: < î ׉ > 20 EE 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000189D72252D0, 16 bytes long.
Data: <øí ׉ > F8 ED 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000189D72219C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000189D7224DD0, 16 bytes long.
Data: <Ðí ׉ > D0 ED 20 D7 89 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000189D720EDD0, 320 bytes long.
Data: <ÐM"׉ À "׉ > D0 4D 22 D7 89 01 00 00 C0 19 22 D7 89 01 00 00
{276} normal block at 0x00000189D7224BA0, 16 bytes long.
Data: <àY"׉ > E0 59 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000189D7224B50, 16 bytes long.
Data: <¸Y"׉ > B8 59 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000189D7221060, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000189D7224D30, 16 bytes long.
Data: < Y"׉ > 90 59 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000189D7220CA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000189D7225280, 16 bytes long.
Data: <ØX"׉ > D8 58 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000189D7224830, 16 bytes long.
Data: <°X"׉ > B0 58 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000189D7225550, 16 bytes long.
Data: < X"׉ > 88 58 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000189D7224A10, 16 bytes long.
Data: <`X"׉ > 60 58 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000189D72250F0, 16 bytes long.
Data: <8X"׉ > 38 58 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000189D7225050, 16 bytes long.
Data: < X"׉ > 10 58 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000189D7225230, 16 bytes long.
Data: <0D"׉ > 30 44 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000189D7224430, 40 bytes long.
Data: <0R"׉  rü؉ > 30 52 22 D7 89 01 00 00 A0 72 FC D8 89 01 00 00
{262} normal block at 0x00000189D7224B00, 16 bytes long.
Data: <ðW"׉ > F0 57 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000189D72250A0, 16 bytes long.
Data: <ÈW"׉ > C8 57 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000189D7221240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000189D72251E0, 16 bytes long.
Data: < W"׉ > A0 57 22 D7 89 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000189D72257A0, 992 bytes long.
Data: <àQ"׉ @ "׉ > E0 51 22 D7 89 01 00 00 40 12 22 D7 89 01 00 00
{94} normal block at 0x00000189D72215A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000189D721D650, 16 bytes long.
Data: <Р!׉ > D0 03 21 D7 89 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000189D72103D0, 40 bytes long.
Data: <PÖ!׉   "׉ > 50 D6 21 D7 89 01 00 00 A0 15 22 D7 89 01 00 00
{71} normal block at 0x00000189D721DAB0, 16 bytes long.
Data: < ꋆ÷ > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000189D721D600, 16 bytes long.
Data: <@鋆÷ > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000189D721D790, 16 bytes long.
Data: <øW †÷ > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000189D721D5B0, 16 bytes long.
Data: <ØW †÷ > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000189D721DBF0, 16 bytes long.
Data: <P †÷ > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000189D721DFB0, 16 bytes long.
Data: <0 †÷ > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000189D721D6A0, 16 bytes long.
Data: <à †÷ > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000189D721DF60, 16 bytes long.
Data: < †÷ > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000189D721D560, 16 bytes long.
Data: <p †÷ > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000189D721E000, 16 bytes long.
Data: < À††÷ > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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