Task 38602533
| Name | PTP1B_A22_A07_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4173_1 |
| Workunit | 31556924 |
| Created | 10 Apr 2026, 3:14:21 UTC |
| Sent | 10 Apr 2026, 3:14:26 UTC |
| Report deadline | 15 Apr 2026, 3:14:26 UTC |
| Received | 10 Apr 2026, 7:55:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617538 |
| Run time | 3 hours 6 min 54 sec |
| CPU time | 3 hours 5 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,743.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 555.32 MB |
| Peak swap size | 12.79 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:47:05 (12396): wrapper (7.9.26016): starting
21:47:05 (12396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
21:47:08 (12396): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:47:08 (12396): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
00:53:29 (12396): C:/Windows/system32/cmd.exe exited; CPU time 11145.375000
00:53:29 (12396): app exit status: 0x16
00:53:29 (12396): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 181762325 bytes.
Dumping objects ->
{3835510} normal block at 0x0000019A988CC660, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835499} normal block at 0x0000019A96AE0A50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835488} normal block at 0x0000019A96AE09E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835477} normal block at 0x0000019A96AE0970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x0000019A96AE0890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835435} normal block at 0x0000019A98914DC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835424} normal block at 0x0000019A96B4AB50, 141 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) : {3835421} normal block at 0x0000019A96ADD8E0, 8 bytes long.
Data: < —š > 00 00 12 97 9A 01 00 00
{3834666} normal block at 0x0000019A96B4A4D0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000019A96ADD160, 8 bytes long.
Data: < ج–š > 00 D8 AC 96 9A 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019A96AD0EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019A96AD1C80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{294} normal block at 0x0000019A96AE1360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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{292} normal block at 0x0000019A96AE5900, 16 bytes long.
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{291} normal block at 0x0000019A96AE58B0, 16 bytes long.
Data: < f®–š > 98 66 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019A96AE5C20, 16 bytes long.
Data: <pf®–š > 70 66 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019A96AE0510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000019A96AE5860, 16 bytes long.
Data: < *­–š > 88 2A AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019A96AE1720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000019A96AE5A90, 16 bytes long.
Data: <`*­–š > 60 2A AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019A96AE61C0, 16 bytes long.
Data: <8*­–š > 38 2A AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019A96AE5950, 16 bytes long.
Data: < *­–š > 10 2A AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019A96AE5810, 16 bytes long.
Data: <è)­–š > E8 29 AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019A96AE54A0, 16 bytes long.
Data: <À)­–š > C0 29 AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019A96AE5770, 16 bytes long.
Data: < )­–š > 98 29 AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019A96AE1240, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000019A96AE59A0, 16 bytes long.
Data: <p)­–š > 70 29 AD 96 9A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019A96AD2970, 320 bytes long.
Data: < Y®–š @ ®–š > A0 59 AE 96 9A 01 00 00 40 12 AE 96 9A 01 00 00
{276} normal block at 0x0000019A96AE6030, 16 bytes long.
Data: <Pf®–š > 50 66 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019A96AE5B30, 16 bytes long.
Data: <(f®–š > 28 66 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019A96AE19C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000019A96AE5680, 16 bytes long.
Data: < f®–š > 00 66 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019A96AE1300, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000019A96AE5FE0, 16 bytes long.
Data: <He®–š > 48 65 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019A96AE5450, 16 bytes long.
Data: < e®–š > 20 65 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019A96AE57C0, 16 bytes long.
Data: <ød®–š > F8 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019A96AE56D0, 16 bytes long.
Data: <Ðd®–š > D0 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019A96AE5B80, 16 bytes long.
Data: <¨d®–š > A8 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019A96AE5720, 16 bytes long.
Data: < d®–š > 80 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019A96AE5EA0, 16 bytes long.
Data: <` ®–š > 60 06 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019A96AE0660, 40 bytes long.
Data: < ^®–š ÀM‘ š > A0 5E AE 96 9A 01 00 00 C0 4D 91 98 9A 01 00 00
{262} normal block at 0x0000019A96AE6300, 16 bytes long.
Data: <`d®–š > 60 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019A96AE6120, 16 bytes long.
Data: <8d®–š > 38 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019A96AE1060, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000019A96AE55E0, 16 bytes long.
Data: < d®–š > 10 64 AE 96 9A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019A96AE6410, 992 bytes long.
Data: <àU®–š ` ®–š > E0 55 AE 96 9A 01 00 00 60 10 AE 96 9A 01 00 00
{94} normal block at 0x0000019A96AE1600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000019A96ADD660, 16 bytes long.
Data: < Ó¬–š > 90 D3 AC 96 9A 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000019A96ACD390, 40 bytes long.
Data: <`Ö­–š ®–š > 60 D6 AD 96 9A 01 00 00 00 16 AE 96 9A 01 00 00
{71} normal block at 0x0000019A96ADE010, 16 bytes long.
Data: < êH‡ö > 80 EA 48 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019A96ADDB60, 16 bytes long.
Data: <@éH‡ö > 40 E9 48 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019A96ADD7F0, 16 bytes long.
Data: <øWE‡ö > F8 57 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019A96ADD520, 16 bytes long.
Data: <ØWE‡ö > D8 57 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019A96ADD1B0, 16 bytes long.
Data: <P E‡ö > 50 04 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019A96ADE0B0, 16 bytes long.
Data: <0 E‡ö > 30 04 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019A96ADDFC0, 16 bytes long.
Data: <à E‡ö > E0 02 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019A96ADDCF0, 16 bytes long.
Data: < E‡ö > 10 04 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019A96ADD700, 16 bytes long.
Data: <p E‡ö > 70 04 45 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019A96ADD5C0, 16 bytes long.
Data: < ÀC‡ö > 18 C0 43 87 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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