Task 38582543
| Name | PFKFB3_A31_A38_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8935_0 |
| Workunit | 31546849 |
| Created | 13 Dec 2025, 7:03:18 UTC |
| Sent | 13 Dec 2025, 7:03:30 UTC |
| Report deadline | 18 Dec 2025, 7:03:30 UTC |
| Received | 13 Dec 2025, 7:14:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616901 |
| Run time | 8 min 30 sec |
| CPU time | 5 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,203.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 794.76 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 1.59 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:06:15 (23044): wrapper (7.9.26016): starting
10:06:15 (23044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
10:06:17 (23044): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:06:17 (23044): 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 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
10:13:13 (23044): C:/Windows/system32/cmd.exe exited; CPU time 340.703125
10:13:13 (23044): app exit status: 0x16
10:13:13 (23044): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 6668707 bytes.
Dumping objects ->
{3835290} normal block at 0x000002ADCFDE0710, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835279} normal block at 0x000002ADCFDE06A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x000002ADCFDE0860, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835257} normal block at 0x000002ADCFDE0550, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000002ADCFDE0630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835215} normal block at 0x000002ADD1B17780, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000002ADCFE49C10, 140 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) : {3835201} normal block at 0x000002ADCFDDD660, 8 bytes long.
Data: < 'Э > 00 00 27 D0 AD 02 00 00
{3834572} normal block at 0x000002ADCFE49730, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002ADCFDDD980, 8 bytes long.
Data: < ÖÜÏ­ > 20 D6 DC CF AD 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002ADCFDD0A10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002ADCFDD2010, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002ADCFDE5C10, 16 bytes long.
Data: < fÞÏ­ > 88 66 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002ADCFDE58A0, 16 bytes long.
Data: <`fÞÏ­ > 60 66 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002ADCFDE1710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002ADCFDE5850, 16 bytes long.
Data: <8fÞÏ­ > 38 66 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002ADCFDE62A0, 16 bytes long.
Data: < fÞÏ­ > 10 66 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002ADCFDE5800, 16 bytes long.
Data: <èeÞÏ­ > E8 65 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002ADCFDE5A30, 16 bytes long.
Data: <ÀeÞÏ­ > C0 65 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002ADCFDE08D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002ADCFDE56C0, 16 bytes long.
Data: <سÜÏ­ > D8 B3 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002ADCFDE0B70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002ADCFDE53A0, 16 bytes long.
Data: <°³ÜÏ­ > B0 B3 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002ADCFDE5F30, 16 bytes long.
Data: < ³ÜÏ­ > 88 B3 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002ADCFDE6250, 16 bytes long.
Data: <`³ÜÏ­ > 60 B3 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002ADCFDE5670, 16 bytes long.
Data: <8³ÜÏ­ > 38 B3 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002ADCFDE5760, 16 bytes long.
Data: < ³ÜÏ­ > 10 B3 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002ADCFDE6070, 16 bytes long.
Data: <è²ÜÏ­ > E8 B2 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002ADCFDE0C90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002ADCFDE5FD0, 16 bytes long.
Data: <À²ÜÏ­ > C0 B2 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002ADCFDCB2C0, 320 bytes long.
Data: <Ð_ÞÏ­ ÞÏ­ > D0 5F DE CF AD 02 00 00 90 0C DE CF AD 02 00 00
{274} normal block at 0x000002ADCFDE5620, 16 bytes long.
Data: < eÞÏ­ > A0 65 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002ADCFDE5E40, 16 bytes long.
Data: <xeÞÏ­ > 78 65 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002ADCFDE0D50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002ADCFDE6200, 16 bytes long.
Data: <PeÞÏ­ > 50 65 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002ADCFDE12F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002ADCFDE5DA0, 16 bytes long.
Data: < dÞÏ­ > 98 64 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002ADCFDE6020, 16 bytes long.
Data: <pdÞÏ­ > 70 64 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002ADCFDE5580, 16 bytes long.
Data: <HdÞÏ­ > 48 64 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002ADCFDE57B0, 16 bytes long.
Data: < dÞÏ­ > 20 64 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002ADCFDE5530, 16 bytes long.
Data: <øcÞÏ­ > F8 63 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002ADCFDE5EE0, 16 bytes long.
Data: <ÐcÞÏ­ > D0 63 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002ADCFDE61B0, 16 bytes long.
Data: < ÞÏ­ > 90 03 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002ADCFDE0390, 40 bytes long.
Data: <°aÞÏ­ w±Ñ­ > B0 61 DE CF AD 02 00 00 80 77 B1 D1 AD 02 00 00
{260} normal block at 0x000002ADCFDE5990, 16 bytes long.
Data: <°cÞÏ­ > B0 63 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002ADCFDE5940, 16 bytes long.
Data: < cÞÏ­ > 88 63 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002ADCFDE1170, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002ADCFDE6160, 16 bytes long.
Data: <`cÞÏ­ > 60 63 DE CF AD 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002ADCFDE6360, 992 bytes long.
Data: <`aÞÏ­ p ÞÏ­ > 60 61 DE CF AD 02 00 00 70 11 DE CF AD 02 00 00
{92} normal block at 0x000002ADCFDE1890, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002ADCFDDDB10, 16 bytes long.
Data: < ÅÜÏ­ > 20 C5 DC CF AD 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002ADCFDCC520, 40 bytes long.
Data: < ÛÝÏ­ ÞÏ­ > 10 DB DD CF AD 02 00 00 90 18 DE CF AD 02 00 00
{69} normal block at 0x000002ADCFDDD1B0, 16 bytes long.
Data: < ê<‘÷ > 80 EA 3C 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002ADCFDDDDE0, 16 bytes long.
Data: <@é<‘÷ > 40 E9 3C 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002ADCFDDDD90, 16 bytes long.
Data: <øW9‘÷ > F8 57 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002ADCFDDDBB0, 16 bytes long.
Data: <ØW9‘÷ > D8 57 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002ADCFDDD840, 16 bytes long.
Data: <P 9‘÷ > 50 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002ADCFDDD2A0, 16 bytes long.
Data: <0 9‘÷ > 30 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002ADCFDDD8E0, 16 bytes long.
Data: <à 9‘÷ > E0 02 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002ADCFDDDED0, 16 bytes long.
Data: < 9‘÷ > 10 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002ADCFDDD0C0, 16 bytes long.
Data: <p 9‘÷ > 70 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002ADCFDDD890, 16 bytes long.
Data: < À7‘÷ > 18 C0 37 91 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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