Task 38599749
| Name | BACE_A30_A20_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND3053_0 |
| Workunit | 31554603 |
| Created | 8 Apr 2026, 20:45:21 UTC |
| Sent | 8 Apr 2026, 20:45:24 UTC |
| Report deadline | 13 Apr 2026, 20:45:24 UTC |
| Received | 8 Apr 2026, 23:18:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642286 |
| Run time | 2 hours 30 min 5 sec |
| CPU time | 2 hours 14 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,884.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 621.93 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:47:01 (16648): wrapper (7.9.26016): starting
15:47:01 (16648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A20_0.pdb
QB_A30_A20_0.xml
QB_A30_A20.inpcrd
QB_A30_A20_input.yaml
QB_A30_A20.pdb
QB_A30_A20.prmtop
QB_A30_A20_sys.xml
run.bat
run.sh
15:47:02 (16648): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:47:02 (16648): 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\23\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\23\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\23\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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\23\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\23\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
18:16:41 (16648): C:/Windows/system32/cmd.exe exited; CPU time 8042.234375
18:16:41 (16648): app exit status: 0x16
18:16:41 (16648): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 129734523 bytes.
Dumping objects ->
{3835653} normal block at 0x000001DC987FC7A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835642} normal block at 0x000001DC96BD4650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835631} normal block at 0x000001DC96BD4570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835620} normal block at 0x000001DC96BD4C70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835609} normal block at 0x000001DC96BD4960, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835578} normal block at 0x000001DC98845E40, 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) : {3835565} normal block at 0x000001DC96BCD0A0, 8 bytes long.
Data: < —Ü > 00 00 02 97 DC 01 00 00
{3833959} normal block at 0x000001DC96BCD2D0, 8 bytes long.
Data: <pÖ»–Ü > 70 D6 BB 96 DC 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DC96BC0CE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DC96BC1C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001DC96BD5EA0, 16 bytes long.
Data: <hd½–Ü > 68 64 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DC96BD5680, 16 bytes long.
Data: <@d½–Ü > 40 64 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DC96BD0830, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001DC96BD5C70, 16 bytes long.
Data: < d½–Ü > 18 64 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DC96BD5EF0, 16 bytes long.
Data: <ðc½–Ü > F0 63 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DC96BD51D0, 16 bytes long.
Data: <Èc½–Ü > C8 63 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DC96BD5B80, 16 bytes long.
Data: < c½–Ü > A0 63 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DC96BD49D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001DC96BD5220, 16 bytes long.
Data: <¨ ¼–Ü > A8 06 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DC96BD0950, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001DC96BD5DB0, 16 bytes long.
Data: < ¼–Ü > 80 06 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DC96BD5AE0, 16 bytes long.
Data: <X ¼–Ü > 58 06 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DC96BD5E00, 16 bytes long.
Data: <0 ¼–Ü > 30 06 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DC96BD5590, 16 bytes long.
Data: < ¼–Ü > 08 06 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DC96BD5D60, 16 bytes long.
Data: <à ¼–Ü > E0 05 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DC96BD5720, 16 bytes long.
Data: <¸ ¼–Ü > B8 05 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DC96BD09B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001DC96BD6030, 16 bytes long.
Data: < ¼–Ü > 90 05 BC 96 DC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DC96BC0590, 320 bytes long.
Data: <0`½–Ü ° ½–Ü > 30 60 BD 96 DC 01 00 00 B0 09 BD 96 DC 01 00 00
{275} normal block at 0x000001DC96BD5A90, 16 bytes long.
Data: < c½–Ü > 80 63 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DC96BD60D0, 16 bytes long.
Data: <Xc½–Ü > 58 63 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DC96BD1190, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001DC96BD5900, 16 bytes long.
Data: <0c½–Ü > 30 63 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DC96BD12B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001DC96BD5FE0, 16 bytes long.
Data: <xb½–Ü > 78 62 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DC96BD5630, 16 bytes long.
Data: <Pb½–Ü > 50 62 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DC96BD5B30, 16 bytes long.
Data: <(b½–Ü > 28 62 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DC96BD5C20, 16 bytes long.
Data: < b½–Ü > 00 62 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DC96BD58B0, 16 bytes long.
Data: <Øa½–Ü > D8 61 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DC96BD5BD0, 16 bytes long.
Data: <°a½–Ü > B0 61 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DC96BD5CC0, 16 bytes long.
Data: <ÀF½–Ü > C0 46 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DC96BD46C0, 40 bytes long.
Data: <À\½–Ü @^„ Ü > C0 5C BD 96 DC 01 00 00 40 5E 84 98 DC 01 00 00
{261} normal block at 0x000001DC96BD5400, 16 bytes long.
Data: < a½–Ü > 90 61 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DC96BD54A0, 16 bytes long.
Data: <ha½–Ü > 68 61 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DC96BD0D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001DC96BD5770, 16 bytes long.
Data: <@a½–Ü > 40 61 BD 96 DC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DC96BD6140, 992 bytes long.
Data: <pW½–Ü ½–Ü > 70 57 BD 96 DC 01 00 00 10 0D BD 96 DC 01 00 00
{93} normal block at 0x000001DC96BD0E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001DC96BCDC30, 16 bytes long.
Data: <ðã»–Ü > F0 E3 BB 96 DC 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001DC96BBE3F0, 40 bytes long.
Data: <0ܼ–Ü ½–Ü > 30 DC BC 96 DC 01 00 00 90 0E BD 96 DC 01 00 00
{70} normal block at 0x000001DC96BCD5F0, 16 bytes long.
Data: < êÆ·÷ > 80 EA C6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DC96BCD500, 16 bytes long.
Data: <@éÆ·÷ > 40 E9 C6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DC96BCCFB0, 16 bytes long.
Data: <øW÷÷ > F8 57 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DC96BCD370, 16 bytes long.
Data: <ØW÷÷ > D8 57 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DC96BCD550, 16 bytes long.
Data: <P ÷÷ > 50 04 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DC96BCDB90, 16 bytes long.
Data: <0 ÷÷ > 30 04 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DC96BCDB40, 16 bytes long.
Data: <à ÷÷ > E0 02 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DC96BCDA50, 16 bytes long.
Data: < ÷÷ > 10 04 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DC96BCD000, 16 bytes long.
Data: <p ÷÷ > 70 04 C3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DC96BCD820, 16 bytes long.
Data: < ÀÁ·÷ > 18 C0 C1 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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