Task 38639616
| Name | shp2_A21_A16_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND9708_0 |
| Workunit | 31587142 |
| Created | 30 Apr 2026, 22:20:46 UTC |
| Sent | 30 Apr 2026, 22:20:49 UTC |
| Report deadline | 5 May 2026, 22:20:49 UTC |
| Received | 1 May 2026, 2:47:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 547768 |
| Run time | 1 hours 59 min 3 sec |
| CPU time | 1 hours 57 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,852.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 853.33 MB |
| Peak swap size | 8.69 GB |
| Peak disk usage | 3.16 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run .
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:43:23 (14888): wrapper (7.9.26016): starting
15:43:23 (14888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
15:43:25 (14888): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:43:25 (14888): 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
19:44:55 (14888): C:/Windows/system32/cmd.exe exited; CPU time 14570.453125
19:44:55 (14888): app exit status: 0x16
19:44:55 (14888): 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: 255024009 bytes.
Dumping objects ->
{3835500} normal block at 0x0000023318639A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x00000233186393E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x00000233186396F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835467} normal block at 0x0000023316A251B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835456} normal block at 0x0000023316A24E30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835425} normal block at 0x00000233186466B0, 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) : {3835412} normal block at 0x0000023316A1D690, 8 bytes long.
Data: < ž 3 > 00 00 9E 16 33 02 00 00
{3833963} normal block at 0x0000023316A1D9B0, 8 bytes long.
Data: < Ú  3 > A0 DA A0 16 33 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023316A11890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023316A11DD0, 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 0x0000023316A25A10, 16 bytes long.
Data: <hk¢ 3 > 68 6B A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023316A25AB0, 16 bytes long.
Data: <@k¢ 3 > 40 6B A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023316A20730, 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 0x0000023316A259C0, 16 bytes long.
Data: < k¢ 3 > 18 6B A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023316A267D0, 16 bytes long.
Data: <ðj¢ 3 > F0 6A A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023316A260F0, 16 bytes long.
Data: <Èj¢ 3 > C8 6A A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023316A26230, 16 bytes long.
Data: < j¢ 3 > A0 6A A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023316A24DC0, 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 0x0000023316A25A60, 16 bytes long.
Data: <8¸  3 > 38 B8 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023316A20550, 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 0x0000023316A260A0, 16 bytes long.
Data: < ¸  3 > 10 B8 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023316A263C0, 16 bytes long.
Data: <è·  3 > E8 B7 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023316A26730, 16 bytes long.
Data: <À·  3 > C0 B7 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023316A25970, 16 bytes long.
Data: < ·  3 > 98 B7 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023316A25DD0, 16 bytes long.
Data: <p·  3 > 70 B7 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023316A25880, 16 bytes long.
Data: <H·  3 > 48 B7 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023316A20250, 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 0x0000023316A25E20, 16 bytes long.
Data: < ·  3 > 20 B7 A0 16 33 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023316A0B720, 320 bytes long.
Data: < ^¢ 3 P ¢ 3 > 20 5E A2 16 33 02 00 00 50 02 A2 16 33 02 00 00
{277} normal block at 0x0000023316A25D80, 16 bytes long.
Data: < j¢ 3 > 80 6A A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023316A26550, 16 bytes long.
Data: <Xj¢ 3 > 58 6A A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023316A1FC50, 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 0x0000023316A25EC0, 16 bytes long.
Data: <0j¢ 3 > 30 6A A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023316A20490, 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 0x0000023316A26190, 16 bytes long.
Data: <xi¢ 3 > 78 69 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023316A26780, 16 bytes long.
Data: <Pi¢ 3 > 50 69 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023316A26050, 16 bytes long.
Data: <(i¢ 3 > 28 69 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023316A25E70, 16 bytes long.
Data: < i¢ 3 > 00 69 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023316A25C90, 16 bytes long.
Data: <Øh¢ 3 > D8 68 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023316A26370, 16 bytes long.
Data: <°h¢ 3 > B0 68 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023316A26280, 16 bytes long.
Data: <àL¢ 3 > E0 4C A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023316A24CE0, 40 bytes long.
Data: < b¢ 3 °fd 3 > 80 62 A2 16 33 02 00 00 B0 66 64 18 33 02 00 00
{263} normal block at 0x0000023316A262D0, 16 bytes long.
Data: < h¢ 3 > 90 68 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023316A266E0, 16 bytes long.
Data: <hh¢ 3 > 68 68 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023316A20130, 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 0x0000023316A26690, 16 bytes long.
Data: <@h¢ 3 > 40 68 A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023316A26840, 992 bytes long.
Data: < f¢ 3 0 ¢ 3 > 90 66 A2 16 33 02 00 00 30 01 A2 16 33 02 00 00
{95} normal block at 0x0000023316A201F0, 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 0x0000023316A1DF50, 16 bytes long.
Data: <pL¢ 3 > 70 4C A2 16 33 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000023316A24C70, 40 bytes long.
Data: <Pß¡ 3 ð ¢ 3 > 50 DF A1 16 33 02 00 00 F0 01 A2 16 33 02 00 00
{72} normal block at 0x0000023316A1D7D0, 16 bytes long.
Data: < ê°Zö > 80 EA B0 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023316A1E400, 16 bytes long.
Data: <@é°Zö > 40 E9 B0 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023316A1D640, 16 bytes long.
Data: <øW­Zö > F8 57 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023316A1E2C0, 16 bytes long.
Data: <ØW­Zö > D8 57 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023316A1DDC0, 16 bytes long.
Data: <P ­Zö > 50 04 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023316A1DF00, 16 bytes long.
Data: <0 ­Zö > 30 04 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023316A1D730, 16 bytes long.
Data: <à ­Zö > E0 02 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023316A1D6E0, 16 bytes long.
Data: < ­Zö > 10 04 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023316A1E130, 16 bytes long.
Data: <p ­Zö > 70 04 AD 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023316A1DD20, 16 bytes long.
Data: < À«Zö > 18 C0 AB 5A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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