Task 38610347
| Name | p38_A27_A09_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND4377_2 |
| Workunit | 31558139 |
| Created | 15 Apr 2026, 9:00:14 UTC |
| Sent | 15 Apr 2026, 9:00:17 UTC |
| Report deadline | 20 Apr 2026, 9:00:17 UTC |
| Received | 15 Apr 2026, 10:00:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 0 (0x00000000) |
| Computer ID | 617538 |
| Run time | 8 min 47 sec |
| CPU time | 9 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 | 48.89 MB |
| Peak swap size | 35.62 MB |
| Peak disk usage | 4.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:34:28 (3764): wrapper (7.9.26016): starting
02:34:28 (3764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
02:34:41 (3764): Library/usr/bin/tar.exe exited; CPU time 0.453125
02:34:41 (3764): 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 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=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
02:54:36 (3764): C:/Windows/system32/cmd.exe exited; CPU time 277.328125
02:54:36 (3764): app exit status: 0x16
02:54:36 (3764): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 17292655 bytes.
Dumping objects ->
{3835510} normal block at 0x00000229B78CC9E0, 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 0x00000229B5C30660, 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 0x00000229B5C307B0, 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 0x00000229B5C30890, 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 0x00000229B5C30740, 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 0x00000229B7914040, 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 0x00000229B5C9A810, 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 0x00000229B5C2D700, 8 bytes long.
Data: < ¾µ) > 00 00 BE B5 29 02 00 00
{3834666} normal block at 0x00000229B5C9A670, 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 0x00000229B5C2D3E0, 8 bytes long.
Data: <0ØÁµ) > 30 D8 C1 B5 29 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000229B5C21760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000229B5C22730, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000229B5C35E50, 16 bytes long.
Data: <8gõ) > 38 67 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000229B5C35B30, 16 bytes long.
Data: < gõ) > 10 67 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000229B5C31060, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000229B5C36260, 16 bytes long.
Data: <èfõ) > E8 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000229B5C358B0, 16 bytes long.
Data: <Àfõ) > C0 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000229B5C35DB0, 16 bytes long.
Data: < fõ) > 98 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000229B5C35FE0, 16 bytes long.
Data: <pfõ) > 70 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000229B5C309E0, 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 0x00000229B5C35F90, 16 bytes long.
Data: < *µ) > 88 2A C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000229B5C30FA0, 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 0x00000229B5C35A40, 16 bytes long.
Data: <`*µ) > 60 2A C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000229B5C35450, 16 bytes long.
Data: <8*µ) > 38 2A C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000229B5C35B80, 16 bytes long.
Data: < *µ) > 10 2A C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000229B5C356D0, 16 bytes long.
Data: <è)µ) > E8 29 C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000229B5C359A0, 16 bytes long.
Data: <À)µ) > C0 29 C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000229B5C35D60, 16 bytes long.
Data: < )µ) > 98 29 C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000229B5C30EE0, 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 0x00000229B5C36210, 16 bytes long.
Data: <p)µ) > 70 29 C2 B5 29 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000229B5C22970, 320 bytes long.
Data: < bõ) à õ) > 10 62 C3 B5 29 02 00 00 E0 0E C3 B5 29 02 00 00
{276} normal block at 0x00000229B5C361C0, 16 bytes long.
Data: <Pfõ) > 50 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000229B5C35D10, 16 bytes long.
Data: <(fõ) > 28 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000229B5C31000, 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 0x00000229B5C36120, 16 bytes long.
Data: < fõ) > 00 66 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000229B5C313C0, 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 0x00000229B5C35CC0, 16 bytes long.
Data: <Heõ) > 48 65 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000229B5C35950, 16 bytes long.
Data: < eõ) > 20 65 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000229B5C357C0, 16 bytes long.
Data: <ødõ) > F8 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000229B5C35810, 16 bytes long.
Data: <Ðdõ) > D0 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000229B5C35C70, 16 bytes long.
Data: <¨dõ) > A8 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000229B5C362B0, 16 bytes long.
Data: < dõ) > 80 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000229B5C35F40, 16 bytes long.
Data: <0 õ) > 30 04 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000229B5C30430, 40 bytes long.
Data: <@_õ) @@‘·) > 40 5F C3 B5 29 02 00 00 40 40 91 B7 29 02 00 00
{262} normal block at 0x00000229B5C35C20, 16 bytes long.
Data: <`dõ) > 60 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000229B5C36350, 16 bytes long.
Data: <8dõ) > 38 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000229B5C317E0, 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 0x00000229B5C359F0, 16 bytes long.
Data: < dõ) > 10 64 C3 B5 29 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000229B5C36410, 992 bytes long.
Data: <ðYõ) à õ) > F0 59 C3 B5 29 02 00 00 E0 17 C3 B5 29 02 00 00
{94} normal block at 0x00000229B5C31300, 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 0x00000229B5C2D610, 16 bytes long.
Data: < ÓÁµ) > 90 D3 C1 B5 29 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000229B5C1D390, 40 bytes long.
Data: < Öµ) õ) > 10 D6 C2 B5 29 02 00 00 00 13 C3 B5 29 02 00 00
{71} normal block at 0x00000229B5C2DE30, 16 bytes long.
Data: < êµ-ö > 80 EA B5 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000229B5C2DCF0, 16 bytes long.
Data: <@éµ-ö > 40 E9 B5 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000229B5C2D2A0, 16 bytes long.
Data: <øW²-ö > F8 57 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000229B5C2DC50, 16 bytes long.
Data: <ØW²-ö > D8 57 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000229B5C2DBB0, 16 bytes long.
Data: <P ²-ö > 50 04 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000229B5C2D840, 16 bytes long.
Data: <0 ²-ö > 30 04 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000229B5C2DB60, 16 bytes long.
Data: <à ²-ö > E0 02 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000229B5C2DB10, 16 bytes long.
Data: < ²-ö > 10 04 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000229B5C2D7F0, 16 bytes long.
Data: <p ²-ö > 70 04 B2 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000229B5C2D7A0, 16 bytes long.
Data: < À°-ö > 18 C0 B0 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
<message>
upload failure: <file_xfer_error>
<file_name>p38_A27_A09_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND4377_2_r950416433_0</file_name>
<error_code>-240 (stat() failed)</error_code>
</file_xfer_error>
</message>
]]>
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