Task 38677849
| Name | test_507-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND9731_0 |
| Workunit | 31619703 |
| Created | 26 Oct 2026, 15:37:24 UTC |
| Sent | 26 Oct 2026, 15:37:30 UTC |
| Report deadline | 31 Oct 2026, 15:37:30 UTC |
| Received | 26 Oct 2026, 22:13:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 588349 |
| Run time | 27 min 29 sec |
| CPU time | 25 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,424.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.29 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:30:58 (202760): wrapper (7.9.26016): starting
13:30:58 (202760): 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
13:31:18 (202760): Library/usr/bin/tar.exe exited; CPU time 0.093750
13:31:18 (202760): 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 'D:\ProgramData\BOINC\slots\11\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 'D:\ProgramData\BOINC\slots\11\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 "D:\ProgramData\BOINC\slots\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\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
13:58:27 (202760): C:/Windows/system32/cmd.exe exited; CPU time 1529.921875
13:58:27 (202760): app exit status: 0x16
13:58:27 (202760): called boinc_finish(195)
0 bytes in 0 Free Blocks.
732 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: 41940753 bytes.
Dumping objects ->
{3835302} normal block at 0x0000026FD7A6EDE0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x0000026FD5DD6D60, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x0000026FD5DD6CF0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x0000026FD5DD6C80, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000026FD5DD6AC0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x0000026FD7AB7350, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000026FD79CEC90, 238 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) : {3835213} normal block at 0x0000026FD5DCF3B0, 8 bytes long.
Data: < >Öo > 00 00 3E D6 6F 02 00 00
{3834593} normal block at 0x0000026FD5DD63F0, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x0000026FD5DCE9B0, 8 bytes long.
Data: <p\´×o > 70 5C B4 D7 6F 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000026FD5DD34E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000026FD5DC7980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000026FD5DD7400, 16 bytes long.
Data: <X…ÝÕo > 58 85 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000026FD5DD7A40, 16 bytes long.
Data: <0…ÝÕo > 30 85 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000026FD5DD29F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000026FD5DD73B0, 16 bytes long.
Data: < …ÝÕo > 08 85 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026FD5DD7EA0, 16 bytes long.
Data: <à„ÝÕo > E0 84 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026FD5DD7630, 16 bytes long.
Data: <¸„ÝÕo > B8 84 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026FD5DD7E50, 16 bytes long.
Data: < „ÝÕo > 90 84 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026FD5DD66D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000026FD5DD7360, 16 bytes long.
Data: <ø ÜÕo > F8 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026FD5DD2990, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000026FD5DD7DB0, 16 bytes long.
Data: <Ð ÜÕo > D0 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026FD5DD80D0, 16 bytes long.
Data: <¨ ÜÕo > A8 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026FD5DD7540, 16 bytes long.
Data: < ÜÕo > 80 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026FD5DD81C0, 16 bytes long.
Data: <X ÜÕo > 58 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026FD5DD7B80, 16 bytes long.
Data: <0 ÜÕo > 30 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026FD5DD79A0, 16 bytes long.
Data: < ÜÕo > 08 02 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026FD5DD1FD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000026FD5DD7E00, 16 bytes long.
Data: <à ÜÕo > E0 01 DC D5 6F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026FD5DC01E0, 320 bytes long.
Data: < ~ÝÕo Ð ÝÕo > 00 7E DD D5 6F 02 00 00 D0 1F DD D5 6F 02 00 00
{281} normal block at 0x0000026FD5DD7D60, 16 bytes long.
Data: <p„ÝÕo > 70 84 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026FD5DD7AE0, 16 bytes long.
Data: <H„ÝÕo > 48 84 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026FD5DD2690, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000026FD5DD7720, 16 bytes long.
Data: < „ÝÕo > 20 84 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026FD5DD21B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000026FD5DD7D10, 16 bytes long.
Data: <hƒÝÕo > 68 83 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026FD5DD7310, 16 bytes long.
Data: <@ƒÝÕo > 40 83 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026FD5DD7950, 16 bytes long.
Data: < ƒÝÕo > 18 83 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026FD5DD74F0, 16 bytes long.
Data: <ð‚ÝÕo > F0 82 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026FD5DD7F90, 16 bytes long.
Data: <È‚ÝÕo > C8 82 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026FD5DD7450, 16 bytes long.
Data: < ‚ÝÕo > A0 82 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026FD5DD7680, 16 bytes long.
Data: < iÝÕo > 00 69 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026FD5DD6900, 40 bytes long.
Data: < vÝÕo Ps«×o > 80 76 DD D5 6F 02 00 00 50 73 AB D7 6F 02 00 00
{267} normal block at 0x0000026FD5DD7CC0, 16 bytes long.
Data: < ‚ÝÕo > 80 82 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026FD5DD72C0, 16 bytes long.
Data: <X‚ÝÕo > 58 82 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026FD5DD22D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000026FD5DD74A0, 16 bytes long.
Data: <0‚ÝÕo > 30 82 DD D5 6F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026FD5DD8230, 992 bytes long.
Data: < tÝÕo Ð"ÝÕo > A0 74 DD D5 6F 02 00 00 D0 22 DD D5 6F 02 00 00
{99} normal block at 0x0000026FD5DD2210, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000026FD5DCEF00, 16 bytes long.
Data: <@ÑÛÕo > 40 D1 DB D5 6F 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000026FD5DBD140, 40 bytes long.
Data: < ïÜÕo "ÝÕo > 00 EF DC D5 6F 02 00 00 10 22 DD D5 6F 02 00 00
{76} normal block at 0x0000026FD5DCF360, 16 bytes long.
Data: < ê± ö > 80 EA B1 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000026FD5DCF310, 16 bytes long.
Data: <@é± ö > 40 E9 B1 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000026FD5DCF180, 16 bytes long.
Data: <øW® ö > F8 57 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026FD5DCF2C0, 16 bytes long.
Data: <ØW® ö > D8 57 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026FD5DCF1D0, 16 bytes long.
Data: <P ® ö > 50 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026FD5DCF040, 16 bytes long.
Data: <0 ® ö > 30 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026FD5DCE8C0, 16 bytes long.
Data: <à ® ö > E0 02 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026FD5DCEDC0, 16 bytes long.
Data: < ® ö > 10 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026FD5DCEF50, 16 bytes long.
Data: <p ® ö > 70 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026FD5DCF630, 16 bytes long.
Data: < À¬ ö > 18 C0 AC 08 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra