Task 38597458
| Name | p38_A27_A15_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND0839_0 |
| Workunit | 31553354 |
| Created | 8 Apr 2026, 7:50:32 UTC |
| Sent | 8 Apr 2026, 8:12:50 UTC |
| Report deadline | 13 Apr 2026, 8:12:50 UTC |
| Received | 8 Apr 2026, 10:45:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643627 |
| Run time | 2 hours 31 min 3 sec |
| CPU time | 2 hours 25 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,076.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.38 MB |
| Peak swap size | 13.20 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run z��.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:13:49 (92604): wrapper (7.9.26016): starting
03:13:49 (92604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
03:13:50 (92604): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:13:50 (92604): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
05:44:00 (92604): C:/Windows/system32/cmd.exe exited; CPU time 8732.359375
05:44:00 (92604): app exit status: 0x16
05:44:00 (92604): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 188586611 bytes.
Dumping objects ->
{3835491} normal block at 0x0000023B077D18A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835480} normal block at 0x0000023B077D16E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835469} normal block at 0x0000023B05B87A40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835458} normal block at 0x0000023B05B879D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835447} normal block at 0x0000023B05B880D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835416} normal block at 0x0000023B07819720, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835403} normal block at 0x0000023B05B7EBE0, 8 bytes long.
Data: < ö ; > 00 00 F6 05 3B 02 00 00
{3833963} normal block at 0x0000023B05B7E3C0, 8 bytes long.
Data: < 4· ; > A0 34 B7 05 3B 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023B05B762E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023B05B74E40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000023B05B89E90, 16 bytes long.
Data: <8«¸ ; > 38 AB B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023B05B8A200, 16 bytes long.
Data: < «¸ ; > 10 AB B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023B05B83940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000023B05B8A700, 16 bytes long.
Data: <誸 ; > E8 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023B05B89B20, 16 bytes long.
Data: <Àª¸ ; > C0 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023B05B89DA0, 16 bytes long.
Data: < ª¸ ; > 98 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023B05B8A660, 16 bytes long.
Data: <pª¸ ; > 70 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023B05B87C70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000023B05B89E40, 16 bytes long.
Data: < · ; > 18 1A B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023B05B84180, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000023B05B8A070, 16 bytes long.
Data: <ð · ; > F0 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023B05B8A610, 16 bytes long.
Data: <È · ; > C8 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023B05B898A0, 16 bytes long.
Data: <  · ; > A0 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023B05B8A6B0, 16 bytes long.
Data: <x · ; > 78 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023B05B8A1B0, 16 bytes long.
Data: <P · ; > 50 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023B05B8A2A0, 16 bytes long.
Data: <( · ; > 28 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023B05B83BE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000023B05B8A110, 16 bytes long.
Data: < · ; > 00 19 B7 05 3B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023B05B71900, 320 bytes long.
Data: < ¡¸ ; à;¸ ; > 10 A1 B8 05 3B 02 00 00 E0 3B B8 05 3B 02 00 00
{277} normal block at 0x0000023B05B8A020, 16 bytes long.
Data: <Pª¸ ; > 50 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023B05B8A7A0, 16 bytes long.
Data: <(ª¸ ; > 28 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023B05B84120, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000023B05B89A80, 16 bytes long.
Data: < ª¸ ; > 00 AA B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023B05B84480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000023B05B89940, 16 bytes long.
Data: <H©¸ ; > 48 A9 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023B05B8A570, 16 bytes long.
Data: < ©¸ ; > 20 A9 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023B05B89AD0, 16 bytes long.
Data: <ø¨¸ ; > F8 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023B05B899E0, 16 bytes long.
Data: <Ш¸ ; > D0 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023B05B8A3E0, 16 bytes long.
Data: <¨¨¸ ; > A8 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023B05B8A390, 16 bytes long.
Data: < ¨¸ ; > 80 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023B05B89FD0, 16 bytes long.
Data: <°z¸ ; > B0 7A B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023B05B87AB0, 40 bytes long.
Data: <П¸ ; — ; > D0 9F B8 05 3B 02 00 00 20 97 81 07 3B 02 00 00
{263} normal block at 0x0000023B05B89C60, 16 bytes long.
Data: <`¨¸ ; > 60 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023B05B89D50, 16 bytes long.
Data: <8¨¸ ; > 38 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023B05B843C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000023B05B89D00, 16 bytes long.
Data: < ¨¸ ; > 10 A8 B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023B05B8A810, 992 bytes long.
Data: < ¸ ; ÀC¸ ; > 00 9D B8 05 3B 02 00 00 C0 43 B8 05 3B 02 00 00
{95} normal block at 0x0000023B05B83C40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000023B05B7E870, 16 bytes long.
Data: <0~¸ ; > 30 7E B8 05 3B 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000023B05B87E30, 40 bytes long.
Data: <pè· ; @<¸ ; > 70 E8 B7 05 3B 02 00 00 40 3C B8 05 3B 02 00 00
{72} normal block at 0x0000023B05B7E370, 16 bytes long.
Data: < êSnö > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023B05B7E730, 16 bytes long.
Data: <@éSnö > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023B05B7EA50, 16 bytes long.
Data: <øWPnö > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023B05B7EAF0, 16 bytes long.
Data: <ØWPnö > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023B05B7EB90, 16 bytes long.
Data: <P Pnö > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023B05B7E6E0, 16 bytes long.
Data: <0 Pnö > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023B05B7E690, 16 bytes long.
Data: <à Pnö > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023B05B7E280, 16 bytes long.
Data: < Pnö > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023B05B7E500, 16 bytes long.
Data: <p Pnö > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023B05B7E910, 16 bytes long.
Data: < ÀNnö > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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