Task 38611527
| Name | p38_A27_A20_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND9958_0 |
| Workunit | 31564250 |
| Created | 15 Apr 2026, 20:31:28 UTC |
| Sent | 15 Apr 2026, 20:31:45 UTC |
| Report deadline | 20 Apr 2026, 20:31:45 UTC |
| Received | 15 Apr 2026, 23:28:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 636922 |
| Run time | 2 hours 56 min 17 sec |
| CPU time | 2 hours 56 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,984.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 706.54 MB |
| Peak swap size | 12.82 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:32:27 (18396): wrapper (7.9.26016): starting
16:32:27 (18396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A20_0.pdb
QB_A27_A20_0.xml
QB_A27_A20.inpcrd
QB_A27_A20_input.yaml
QB_A27_A20.pdb
QB_A27_A20.prmtop
QB_A27_A20_sys.xml
run.bat
run.sh
16:32:28 (18396): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:32:28 (18396): 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
19:26:14 (18396): C:/Windows/system32/cmd.exe exited; CPU time 10578.546875
19:26:14 (18396): app exit status: 0x16
19:26:14 (18396): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 192522635 bytes.
Dumping objects ->
{3835594} normal block at 0x00000288CBCB13A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835583} normal block at 0x00000288CBCB0FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835572} normal block at 0x00000288CBCB12C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835561} normal block at 0x00000288CBCB0ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835550} normal block at 0x00000288CBCB11E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835519} normal block at 0x00000288CBE94340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x00000288CBEA7910, 102 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) : {3835505} normal block at 0x00000288CA06E590, 8 bytes long.
Data: < ÌË > 00 00 CC CB 88 02 00 00
{3834715} normal block at 0x00000288CBEA7440, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x00000288CA06F210, 8 bytes long.
Data: < 1 Ê > 00 31 09 CA 88 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000288CA05E300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000288CA058EE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000288CA06E450, 16 bytes long.
Data: < ö Ê > 98 F6 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000288CA06F170, 16 bytes long.
Data: <pö Ê > 70 F6 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000288CA0698F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000288CA06F1C0, 16 bytes long.
Data: <Hö Ê > 48 F6 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000288CA06E6D0, 16 bytes long.
Data: < ö Ê > 20 F6 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000288CA06F120, 16 bytes long.
Data: <øõ Ê > F8 F5 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000288CA06EBD0, 16 bytes long.
Data: <Ðõ Ê > D0 F5 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000288CA06A850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000288CA06E3B0, 16 bytes long.
Data: <ø§ Ê > F8 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000288CA0690B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000288CA06F0D0, 16 bytes long.
Data: <Ч Ê > D0 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000288CA06EB80, 16 bytes long.
Data: <¨§ Ê > A8 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000288CA06F030, 16 bytes long.
Data: < § Ê > 80 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000288CA06E950, 16 bytes long.
Data: <X§ Ê > 58 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000288CA06F260, 16 bytes long.
Data: <0§ Ê > 30 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000288CA06EF90, 16 bytes long.
Data: < § Ê > 08 A7 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000288CA069B30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000288CA06EAE0, 16 bytes long.
Data: <à¦ Ê > E0 A6 05 CA 88 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000288CA05A6E0, 320 bytes long.
Data: <àê Ê 0› Ê > E0 EA 06 CA 88 02 00 00 30 9B 06 CA 88 02 00 00
{280} normal block at 0x00000288CA06E860, 16 bytes long.
Data: <°õ Ê > B0 F5 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000288CA06EE50, 16 bytes long.
Data: < õ Ê > 88 F5 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000288CA068CF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000288CA06E900, 16 bytes long.
Data: <`õ Ê > 60 F5 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000288CA0695F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000288CA06EFE0, 16 bytes long.
Data: <¨ô Ê > A8 F4 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000288CA06EEA0, 16 bytes long.
Data: < ô Ê > 80 F4 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000288CA06E9F0, 16 bytes long.
Data: <Xô Ê > 58 F4 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000288CA06E400, 16 bytes long.
Data: <0ô Ê > 30 F4 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000288CA06EE00, 16 bytes long.
Data: < ô Ê > 08 F4 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000288CA06E8B0, 16 bytes long.
Data: <àó Ê > E0 F3 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000288CA06E680, 16 bytes long.
Data: <°¥ Ê > B0 A5 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000288CA06A5B0, 40 bytes long.
Data: < æ Ê @CéË > 80 E6 06 CA 88 02 00 00 40 43 E9 CB 88 02 00 00
{266} normal block at 0x00000288CA06F080, 16 bytes long.
Data: <Àó Ê > C0 F3 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000288CA06F2B0, 16 bytes long.
Data: < ó Ê > 98 F3 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000288CA069050, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000288CA06E7C0, 16 bytes long.
Data: <pó Ê > 70 F3 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000288CA06F370, 992 bytes long.
Data: <Àç Ê P Ê > C0 E7 06 CA 88 02 00 00 50 90 06 CA 88 02 00 00
{98} normal block at 0x00000288CA068C30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000288CA05C1F0, 16 bytes long.
Data: <`« Ê > 60 AB 06 CA 88 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000288CA06AB60, 40 bytes long.
Data: <ðÁ Ê 0Œ Ê > F0 C1 05 CA 88 02 00 00 30 8C 06 CA 88 02 00 00
{75} normal block at 0x00000288CA05C150, 16 bytes long.
Data: < ê0 ÷ > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000288CA05BD90, 16 bytes long.
Data: <@é0 ÷ > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000288CA05BD40, 16 bytes long.
Data: <øW- ÷ > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000288CA05C010, 16 bytes long.
Data: <ØW- ÷ > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000288CA05BC50, 16 bytes long.
Data: <P - ÷ > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000288CA05BC00, 16 bytes long.
Data: <0 - ÷ > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000288CA05B980, 16 bytes long.
Data: <à - ÷ > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000288CA05B930, 16 bytes long.
Data: < - ÷ > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000288CA05BB60, 16 bytes long.
Data: <p - ÷ > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000288CA05C740, 16 bytes long.
Data: < À+ ÷ > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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