Task 38645080
| Name | shp2_A21_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9549_5 |
| Workunit | 31589735 |
| Created | 12 May 2026, 11:17:29 UTC |
| Sent | 12 May 2026, 11:17:33 UTC |
| Report deadline | 17 May 2026, 11:17:33 UTC |
| Received | 13 May 2026, 10:12:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 7 min 21 sec |
| CPU time | 2 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 800.47 MB |
| Peak swap size | 3.81 GB |
| Peak disk usage | 4.14 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
12:09:26 (9808): wrapper (7.9.26016): starting
12:09:26 (9808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
12:09:30 (9808): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:30 (9808): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
12:12:27 (9808): C:/Windows/system32/cmd.exe exited; CPU time 141.250000
12:12:27 (9808): app exit status: 0x16
12:12:27 (9808): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 1583375 bytes.
Dumping objects ->
{3835132} normal block at 0x000001B0D90365A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835121} normal block at 0x000001B0D9036450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835110} normal block at 0x000001B0D9035DC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x000001B0D9036920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x000001B0D9035CE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835057} normal block at 0x000001B0DAB07C90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x000001B0D905DB20, 145 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) : {3835043} normal block at 0x000001B0D9006750, 8 bytes long.
Data: < þØ° > 00 00 FE D8 B0 01 00 00
{3834495} normal block at 0x000001B0D905DF30, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001B0D9006570, 8 bytes long.
Data: <ÐÚ¶Ú° > D0 DA B6 DA B0 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B0D9011720, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B0D8FFB390, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B0D9012B20, 16 bytes long.
Data: <È9 Ù° > C8 39 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B0D9012E90, 16 bytes long.
Data: < 9 Ù° > A0 39 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B0D90078B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001B0D90132A0, 16 bytes long.
Data: <x9 Ù° > 78 39 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B0D9012800, 16 bytes long.
Data: <P9 Ù° > 50 39 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B0D9012B70, 16 bytes long.
Data: <(9 Ù° > 28 39 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B0D90133E0, 16 bytes long.
Data: < 9 Ù° > 00 39 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B0D900C700, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B0D9013250, 16 bytes long.
Data: <h`ÿØ° > 68 60 FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B0D9007850, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B0D9012DA0, 16 bytes long.
Data: <@`ÿØ° > 40 60 FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B0D9013110, 16 bytes long.
Data: < `ÿØ° > 18 60 FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B0D9013070, 16 bytes long.
Data: <ð_ÿØ° > F0 5F FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B0D9012EE0, 16 bytes long.
Data: <È_ÿØ° > C8 5F FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B0D9012D00, 16 bytes long.
Data: < _ÿØ° > A0 5F FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B0D9013430, 16 bytes long.
Data: <x_ÿØ° > 78 5F FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B0D9007790, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B0D9013390, 16 bytes long.
Data: <P_ÿØ° > 50 5F FF D8 B0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B0D8FF5F50, 320 bytes long.
Data: < 3 Ù° w Ù° > 90 33 01 D9 B0 01 00 00 90 77 00 D9 B0 01 00 00
{273} normal block at 0x000001B0D9012AD0, 16 bytes long.
Data: <à8 Ù° > E0 38 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B0D9013340, 16 bytes long.
Data: <¸8 Ù° > B8 38 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B0D90076D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B0D9012A80, 16 bytes long.
Data: < 8 Ù° > 90 38 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B0D9007670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B0D9013020, 16 bytes long.
Data: <Ø7 Ù° > D8 37 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B0D9012FD0, 16 bytes long.
Data: <°7 Ù° > B0 37 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B0D90126C0, 16 bytes long.
Data: < 7 Ù° > 88 37 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B0D9012DF0, 16 bytes long.
Data: <`7 Ù° > 60 37 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B0D9012F30, 16 bytes long.
Data: <87 Ù° > 38 37 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B0D9012D50, 16 bytes long.
Data: < 7 Ù° > 10 37 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B0D90128A0, 16 bytes long.
Data: < É Ù° > A0 C9 00 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B0D900C9A0, 40 bytes long.
Data: < ( Ù° |°Ú° > A0 28 01 D9 B0 01 00 00 90 7C B0 DA B0 01 00 00
{259} normal block at 0x000001B0D9012F80, 16 bytes long.
Data: <ð6 Ù° > F0 36 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B0D9012A30, 16 bytes long.
Data: <È6 Ù° > C8 36 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B0D9008270, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B0D90132F0, 16 bytes long.
Data: < 6 Ù° > A0 36 01 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B0D90136A0, 992 bytes long.
Data: <ð2 Ù° p‚ Ù° > F0 32 01 D9 B0 01 00 00 70 82 00 D9 B0 01 00 00
{91} normal block at 0x000001B0D9008090, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B0D9006520, 16 bytes long.
Data: <°Å Ù° > B0 C5 00 D9 B0 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B0D900C5B0, 40 bytes long.
Data: < e Ù° Ù° > 20 65 00 D9 B0 01 00 00 90 80 00 D9 B0 01 00 00
{68} normal block at 0x000001B0D90064D0, 16 bytes long.
Data: < êü‡÷ > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B0D90073D0, 16 bytes long.
Data: <@éü‡÷ > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B0D9006E30, 16 bytes long.
Data: <øWù‡÷ > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B0D90067F0, 16 bytes long.
Data: <ØWù‡÷ > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B0D9006700, 16 bytes long.
Data: <P ù‡÷ > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B0D9006660, 16 bytes long.
Data: <0 ù‡÷ > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B0D9007150, 16 bytes long.
Data: <à ù‡÷ > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B0D9007380, 16 bytes long.
Data: < ù‡÷ > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B0D9006DE0, 16 bytes long.
Data: <p ù‡÷ > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B0D9007100, 16 bytes long.
Data: < À÷‡÷ > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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