Task 38581272
| Name | PFKFB3_A39_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2889_0 |
| Workunit | 31545798 |
| Created | 12 Dec 2025, 10:41:48 UTC |
| Sent | 12 Dec 2025, 10:41:54 UTC |
| Report deadline | 17 Dec 2025, 10:41:54 UTC |
| Received | 13 Dec 2025, 9:37:38 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628418 |
| Run time | 1 hours 47 min 51 sec |
| CPU time | 1 hours 46 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,334.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 748.55 MB |
| Peak swap size | 9.94 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
07:49:38 (17308): wrapper (7.9.26016): starting
07:49:38 (17308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
07:49:41 (17308): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:49:41 (17308): 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:\BOINC_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\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
09:36:04 (17308): C:/Windows/system32/cmd.exe exited; CPU time 6407.250000
09:36:04 (17308): app exit status: 0x16
09:36:04 (17308): 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: 127715481 bytes.
Dumping objects ->
{3835326} normal block at 0x0000022DB8AC0CA0, 48 bytes long.
Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835315} normal block at 0x0000022DB8C05F80, 32 bytes long.
Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835304} normal block at 0x0000022DB8C06640, 32 bytes long.
Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835293} normal block at 0x0000022DB8C065E0, 32 bytes long.
Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835282} normal block at 0x0000022DB8C06580, 32 bytes long.
Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F
{3835251} normal block at 0x0000022DB8AC1250, 48 bytes long.
Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835240} normal block at 0x0000022DB8C11B30, 180 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) : {3835236} normal block at 0x0000022DB6EF6CE0, 8 bytes long.
Data: < é¶- > 00 00 E9 B6 2D 02 00 00
{3834594} normal block at 0x0000022DB8C11A40, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000022DB6EF6FB0, 8 bytes long.
Data: < sÀ¸- > 20 73 C0 B8 2D 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022DB6F01E10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022DB6EEB090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000022DB6F02F40, 16 bytes long.
Data: < Að¶- > 88 41 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022DB6F02EA0, 16 bytes long.
Data: <`Að¶- > 60 41 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022DB6EFC0F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000022DB6F03DF0, 16 bytes long.
Data: <8Að¶- > 38 41 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022DB6F03DA0, 16 bytes long.
Data: < Að¶- > 10 41 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022DB6F03B70, 16 bytes long.
Data: <è@ð¶- > E8 40 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022DB6F03B20, 16 bytes long.
Data: <À@ð¶- > C0 40 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022DB6EFD650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000022DB6F03030, 16 bytes long.
Data: < aî¶- > 88 61 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022DB6EFBDF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000022DB6F03AD0, 16 bytes long.
Data: <`aî¶- > 60 61 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022DB6F03A80, 16 bytes long.
Data: <8aî¶- > 38 61 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022DB6F03940, 16 bytes long.
Data: < aî¶- > 10 61 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022DB6F039E0, 16 bytes long.
Data: <è`î¶- > E8 60 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022DB6F03530, 16 bytes long.
Data: <À`î¶- > C0 60 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022DB6F033A0, 16 bytes long.
Data: < `î¶- > 98 60 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022DB6EFBAF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000022DB6F03350, 16 bytes long.
Data: <p`î¶- > 70 60 EE B6 2D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022DB6EE6070, 320 bytes long.
Data: <P3ð¶- ðºï¶- > 50 33 F0 B6 2D 02 00 00 F0 BA EF B6 2D 02 00 00
{278} normal block at 0x0000022DB6F038A0, 16 bytes long.
Data: < @ð¶- > A0 40 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022DB6F03C60, 16 bytes long.
Data: <x@ð¶- > 78 40 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022DB6EFB910, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000022DB6F038F0, 16 bytes long.
Data: <P@ð¶- > 50 40 F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022DB6EFBBB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000022DB6F03440, 16 bytes long.
Data: < ?ð¶- > 98 3F F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022DB6F03580, 16 bytes long.
Data: <p?ð¶- > 70 3F F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022DB6F03670, 16 bytes long.
Data: <H?ð¶- > 48 3F F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022DB6F02EF0, 16 bytes long.
Data: < ?ð¶- > 20 3F F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022DB6F03760, 16 bytes long.
Data: <ø>ð¶- > F8 3E F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022DB6F03A30, 16 bytes long.
Data: <Ð>ð¶- > D0 3E F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022DB6F03D50, 16 bytes long.
Data: <àÕï¶- > E0 D5 EF B6 2D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022DB6EFD5E0, 40 bytes long.
Data: <P=ð¶- P ¬¸- > 50 3D F0 B6 2D 02 00 00 50 12 AC B8 2D 02 00 00
{264} normal block at 0x0000022DB6F03CB0, 16 bytes long.
Data: <°>ð¶- > B0 3E F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022DB6F030D0, 16 bytes long.
Data: < >ð¶- > 88 3E F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022DB6EFB9D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000022DB6F03800, 16 bytes long.
Data: <`>ð¶- > 60 3E F0 B6 2D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022DB6F03E60, 992 bytes long.
Data: < 8ð¶- йï¶- > 00 38 F0 B6 2D 02 00 00 D0 B9 EF B6 2D 02 00 00
{96} normal block at 0x0000022DB6EFB850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000022DB6EF7000, 16 bytes long.
Data: <pÕï¶- > 70 D5 EF B6 2D 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000022DB6EFD570, 40 bytes long.
Data: < pï¶- P¸ï¶- > 00 70 EF B6 2D 02 00 00 50 B8 EF B6 2D 02 00 00
{73} normal block at 0x0000022DB6EF6D80, 16 bytes long.
Data: < ê ö > 80 EA 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022DB6EF6B50, 16 bytes long.
Data: <@é ö > 40 E9 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022DB6EF7870, 16 bytes long.
Data: <øW ö > F8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022DB6EF6F60, 16 bytes long.
Data: <ØW ö > D8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022DB6EF7640, 16 bytes long.
Data: <P ö > 50 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022DB6EF6B00, 16 bytes long.
Data: <0 ö > 30 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022DB6EF7690, 16 bytes long.
Data: <à ö > E0 02 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022DB6EF6AB0, 16 bytes long.
Data: < ö > 10 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022DB6EF7960, 16 bytes long.
Data: <p ö > 70 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022DB6EF7230, 16 bytes long.
Data: < Àþ ö > 18 C0 FE 80 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra