Task 38699847
| Name | test_707-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND0380_0 |
| Workunit | 31640208 |
| Created | 5 Nov 2026, 18:50:45 UTC |
| Sent | 5 Nov 2026, 18:50:54 UTC |
| Report deadline | 10 Nov 2026, 18:50:54 UTC |
| Received | 5 Nov 2026, 23:17:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 1 hours 10 min 59 sec |
| CPU time | 1 hours 4 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 655.61 MB |
| Peak swap size | 3.70 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>
23:09:07 (7644): wrapper (7.9.26016): starting
23:09:07 (7644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
23:09:10 (7644): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:09:10 (7644): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
00:16:40 (7644): C:/Windows/system32/cmd.exe exited; CPU time 3881.921875
00:16:40 (7644): app exit status: 0x16
00:16:40 (7644): 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: 44419651 bytes.
Dumping objects ->
{3835132} normal block at 0x000002B1B17163A0, 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 0x000002B1B1716250, 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 0x000002B1B1716C60, 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 0x000002B1B1716480, 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 0x000002B1B1716950, 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 0x000002B1B32D2DA0, 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 0x000002B1B173EE10, 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 0x000002B1B16E6690, 8 bytes long.
Data: < ?³± > 00 00 3F B3 B1 02 00 00
{3834495} normal block at 0x000002B1B173EFB0, 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 0x000002B1B16E6B90, 8 bytes long.
Data: < 3³± > 00 16 33 B3 B1 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002B1B16F3E10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B1B16D60D0, 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 0x000002B1B16F2D40, 16 bytes long.
Data: < :o±± > 98 3A 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B1B16F22A0, 16 bytes long.
Data: <p:o±± > 70 3A 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B1B16ED440, 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 0x000002B1B16F3010, 16 bytes long.
Data: <H:o±± > 48 3A 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B1B16F2FC0, 16 bytes long.
Data: < :o±± > 20 3A 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B1B16F29D0, 16 bytes long.
Data: <ø9o±± > F8 39 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B1B16F2890, 16 bytes long.
Data: <Ð9o±± > D0 39 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B1B16EB720, 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 0x000002B1B16F2250, 16 bytes long.
Data: <h`m±± > 68 60 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B1B16ED920, 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 0x000002B1B16F2CA0, 16 bytes long.
Data: <@`m±± > 40 60 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B1B16F26B0, 16 bytes long.
Data: < `m±± > 18 60 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B1B16F2CF0, 16 bytes long.
Data: <ð_m±± > F0 5F 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B1B16F2980, 16 bytes long.
Data: <È_m±± > C8 5F 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B1B16F2ED0, 16 bytes long.
Data: < _m±± > A0 5F 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B1B16F2200, 16 bytes long.
Data: <x_m±± > 78 5F 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B1B16ED3E0, 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 0x000002B1B16F25C0, 16 bytes long.
Data: <P_m±± > 50 5F 6D B1 B1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B1B16D5F50, 320 bytes long.
Data: <À%o±± àÓn±± > C0 25 6F B1 B1 02 00 00 E0 D3 6E B1 B1 02 00 00
{273} normal block at 0x000002B1B16F2660, 16 bytes long.
Data: <°9o±± > B0 39 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B1B16F27A0, 16 bytes long.
Data: < 9o±± > 88 39 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B1B16ED0E0, 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 0x000002B1B16F27F0, 16 bytes long.
Data: <`9o±± > 60 39 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B1B16ED380, 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 0x000002B1B16F2C50, 16 bytes long.
Data: <¨8o±± > A8 38 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B1B16F3100, 16 bytes long.
Data: < 8o±± > 80 38 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B1B16F2BB0, 16 bytes long.
Data: <X8o±± > 58 38 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B1B16F2340, 16 bytes long.
Data: <08o±± > 30 38 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B1B16F2480, 16 bytes long.
Data: < 8o±± > 08 38 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B1B16F2A20, 16 bytes long.
Data: <à7o±± > E0 37 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B1B16F2570, 16 bytes long.
Data: <`¼n±± > 60 BC 6E B1 B1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B1B16EBC60, 40 bytes long.
Data: <p%o±±  --³± > 70 25 6F B1 B1 02 00 00 A0 2D 2D B3 B1 02 00 00
{259} normal block at 0x000002B1B16F2520, 16 bytes long.
Data: <À7o±± > C0 37 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B1B16F2E80, 16 bytes long.
Data: < 7o±± > 98 37 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B1B16ED020, 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 0x000002B1B16F2B60, 16 bytes long.
Data: <p7o±± > 70 37 6F B1 B1 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002B1B16F3770, 992 bytes long.
Data: <`+o±± Ðn±± > 60 2B 6F B1 B1 02 00 00 20 D0 6E B1 B1 02 00 00
{91} normal block at 0x000002B1B16ED8C0, 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 0x000002B1B16E7310, 16 bytes long.
Data: <P¹n±± > 50 B9 6E B1 B1 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002B1B16EB950, 40 bytes long.
Data: < sn±± ÀØn±± > 10 73 6E B1 B1 02 00 00 C0 D8 6E B1 B1 02 00 00
{68} normal block at 0x000002B1B16E6F00, 16 bytes long.
Data: < ê ö > 80 EA 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B1B16E67D0, 16 bytes long.
Data: <@é ö > 40 E9 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B1B16E7270, 16 bytes long.
Data: <øW ö > F8 57 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B1B16E6960, 16 bytes long.
Data: <ØW ö > D8 57 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B1B16E71D0, 16 bytes long.
Data: <P ö > 50 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B1B16E7180, 16 bytes long.
Data: <0 ö > 30 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B1B16E7400, 16 bytes long.
Data: <à ö > E0 02 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B1B16E72C0, 16 bytes long.
Data: < ö > 10 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B1B16E6EB0, 16 bytes long.
Data: <p ö > 70 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B1B16E69B0, 16 bytes long.
Data: < À ö > 18 C0 13 16 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra