Task 38700203
| Name | test_976-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2341_0 |
| Workunit | 31640520 |
| Created | 7 Nov 2026, 21:46:57 UTC |
| Sent | 7 Nov 2026, 21:47:00 UTC |
| Report deadline | 12 Nov 2026, 21:47:00 UTC |
| Received | 7 Nov 2026, 22:15:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 26 min 52 sec |
| CPU time | 22 min 6 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 | 666.21 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 3.40 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
22:51:16 (7116): wrapper (7.9.26016): starting
22:51:16 (7116): 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
22:51:19 (7116): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:51:19 (7116): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
23:14:51 (7116): C:/Windows/system32/cmd.exe exited; CPU time 1326.156250
23:14:51 (7116): app exit status: 0x16
23:14:51 (7116): 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: 15360059 bytes.
Dumping objects ->
{3835132} normal block at 0x0000018C7D1013D0, 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 0x0000018C7D101130, 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 0x0000018C7D101750, 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 0x0000018C7D100E90, 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 0x0000018C7D100E20, 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 0x0000018C7D1F4D10, 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 0x0000018C7B6BD9C0, 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 0x0000018C7B666E50, 8 bytes long.
Data: < d{Π> 00 00 64 7B 8C 01 00 00
{3834495} normal block at 0x0000018C7B6BD0D0, 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 0x0000018C7B6676C0, 8 bytes long.
Data: <°#%}Œ > B0 23 25 7D 8C 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018C7B6718C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018C7B6560D0, 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 0x0000018C7B673080, 16 bytes long.
Data: <ø>g{Œ > F8 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018C7B6735D0, 16 bytes long.
Data: <Ð>g{Œ > D0 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018C7B66C240, 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 0x0000018C7B672EA0, 16 bytes long.
Data: <¨>g{Œ > A8 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018C7B6729F0, 16 bytes long.
Data: < >g{Π> 80 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018C7B672DB0, 16 bytes long.
Data: <X>g{Π> 58 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018C7B673260, 16 bytes long.
Data: <0>g{Π> 30 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018C7B66DB30, 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 0x0000018C7B673120, 16 bytes long.
Data: <h`e{Π> 68 60 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018C7B66BE80, 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 0x0000018C7B673210, 16 bytes long.
Data: <@`e{Π> 40 60 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018C7B6729A0, 16 bytes long.
Data: < `e{Π> 18 60 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018C7B672E00, 16 bytes long.
Data: <ð_e{Œ > F0 5F 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018C7B672CC0, 16 bytes long.
Data: <È_e{Œ > C8 5F 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018C7B672860, 16 bytes long.
Data: < _e{Œ > A0 5F 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018C7B672900, 16 bytes long.
Data: <x_e{Π> 78 5F 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018C7B66BC40, 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 0x0000018C7B6731C0, 16 bytes long.
Data: <P_e{Π> 50 5F 65 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018C7B655F50, 320 bytes long.
Data: <À1g{Œ @¼f{Œ > C0 31 67 7B 8C 01 00 00 40 BC 66 7B 8C 01 00 00
{273} normal block at 0x0000018C7B672B80, 16 bytes long.
Data: < >g{Π> 10 3E 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018C7B672E50, 16 bytes long.
Data: <è=g{Œ > E8 3D 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018C7B66C540, 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 0x0000018C7B672C70, 16 bytes long.
Data: <À=g{Œ > C0 3D 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018C7B66BBE0, 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 0x0000018C7B672FE0, 16 bytes long.
Data: < =g{Π> 08 3D 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018C7B672B30, 16 bytes long.
Data: <à<g{Œ > E0 3C 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018C7B672A40, 16 bytes long.
Data: <¸<g{Œ > B8 3C 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018C7B672F90, 16 bytes long.
Data: < <g{Π> 90 3C 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018C7B673170, 16 bytes long.
Data: <h<g{Π> 68 3C 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018C7B672AE0, 16 bytes long.
Data: <@<g{Π> 40 3C 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018C7B6733A0, 16 bytes long.
Data: <pÙf{Œ > 70 D9 66 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018C7B66D970, 40 bytes long.
Data: < 3g{Œ M }Œ > A0 33 67 7B 8C 01 00 00 10 4D 1F 7D 8C 01 00 00
{259} normal block at 0x0000018C7B672A90, 16 bytes long.
Data: < <g{Π> 20 3C 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018C7B672810, 16 bytes long.
Data: <ø;g{Œ > F8 3B 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018C7B66B880, 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 0x0000018C7B672950, 16 bytes long.
Data: <Ð;g{Œ > D0 3B 67 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018C7B673BD0, 992 bytes long.
Data: <P)g{Œ ¸f{Œ > 50 29 67 7B 8C 01 00 00 80 B8 66 7B 8C 01 00 00
{91} normal block at 0x0000018C7B66C4E0, 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 0x0000018C7B666D10, 16 bytes long.
Data: <ÀÚf{Œ > C0 DA 66 7B 8C 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000018C7B66DAC0, 40 bytes long.
Data: < mf{Œ àÄf{Œ > 10 6D 66 7B 8C 01 00 00 E0 C4 66 7B 8C 01 00 00
{68} normal block at 0x0000018C7B666E00, 16 bytes long.
Data: < ê‚Ôö > 80 EA 82 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018C7B666A90, 16 bytes long.
Data: <@é‚Ôö > 40 E9 82 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018C7B667170, 16 bytes long.
Data: <øW Ôö > F8 57 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018C7B667260, 16 bytes long.
Data: <ØW Ôö > D8 57 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018C7B667210, 16 bytes long.
Data: <P Ôö > 50 04 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018C7B666F90, 16 bytes long.
Data: <0 Ôö > 30 04 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018C7B667760, 16 bytes long.
Data: <à Ôö > E0 02 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018C7B666CC0, 16 bytes long.
Data: < Ôö > 10 04 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018C7B667620, 16 bytes long.
Data: <p Ôö > 70 04 7F D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018C7B6669F0, 16 bytes long.
Data: < À}Ôö > 18 C0 7D D4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra