Task 38643083
| Name | shp2_A20_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9224_0 |
| Workunit | 31589701 |
| Created | 7 May 2026, 10:43:34 UTC |
| Sent | 7 May 2026, 10:43:38 UTC |
| Report deadline | 12 May 2026, 10:43:38 UTC |
| Received | 7 May 2026, 15:58:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618180 |
| Run time | 2 min 15 sec |
| CPU time | 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,333.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 521.95 MB |
| Peak swap size | 12.37 GB |
| Peak disk usage | 2.81 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>
10:56:30 (42780): wrapper (7.9.26016): starting
10:56:30 (42780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
10:56:32 (42780): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:56:32 (42780): 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 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
self.system = XmlSerializer.deserialize(input.read())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
return XmlSerializer.deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
return _openmm.XmlSerializer_deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
10:57:21 (42780): C:/Windows/system32/cmd.exe exited; CPU time 19.390625
10:57:21 (42780): app exit status: 0x16
10:57:21 (42780): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 772997 bytes.
Dumping objects ->
{3835241} normal block at 0x000001A627D4C8C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001A627D4C770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x000001A627D4C4D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835208} normal block at 0x000001A627D4C230, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x000001A627D4C690, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835166} normal block at 0x000001A629B48220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x000001A629ACFFB0, 102 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) : {3835152} normal block at 0x000001A627D1EE90, 8 bytes long.
Data: < o)¦ > 00 00 6F 29 A6 01 00 00
{3834554} normal block at 0x000001A629AD0A00, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000001A627D1F020, 8 bytes long.
Data: <@ÚÉ'¦ > 40 DA C9 27 A6 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A627D25510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A627CA1BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001A627D24320, 16 bytes long.
Data: <8<Ò'¦ > 38 3C D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A627D24000, 16 bytes long.
Data: < <Ò'¦ > 10 3C D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A627D1D290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001A627D242D0, 16 bytes long.
Data: <è;Ò'¦ > E8 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A627D24BE0, 16 bytes long.
Data: <À;Ò'¦ > C0 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A627D24370, 16 bytes long.
Data: < ;Ò'¦ > 98 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A627D24410, 16 bytes long.
Data: <p;Ò'¦ > 70 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A627D21FF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001A627D249B0, 16 bytes long.
Data: < 5Ò'¦ > 18 35 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A627D1D1D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001A627D23E20, 16 bytes long.
Data: <ð4Ò'¦ > F0 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A627D24500, 16 bytes long.
Data: <È4Ò'¦ > C8 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A627D24B40, 16 bytes long.
Data: < 4Ò'¦ > A0 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A627D24280, 16 bytes long.
Data: <x4Ò'¦ > 78 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A627D23FB0, 16 bytes long.
Data: <P4Ò'¦ > 50 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A627D24690, 16 bytes long.
Data: <(4Ò'¦ > 28 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A627D1D4D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001A627D24820, 16 bytes long.
Data: < 4Ò'¦ > 00 34 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A627D23400, 320 bytes long.
Data: < HÒ'¦ ÐÔÑ'¦ > 20 48 D2 27 A6 01 00 00 D0 D4 D1 27 A6 01 00 00
{280} normal block at 0x000001A627D23F60, 16 bytes long.
Data: <P;Ò'¦ > 50 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A627D245F0, 16 bytes long.
Data: <(;Ò'¦ > 28 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A627D1DB30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001A627D247D0, 16 bytes long.
Data: < ;Ò'¦ > 00 3B D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A627D1D110, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001A627D243C0, 16 bytes long.
Data: <H:Ò'¦ > 48 3A D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A627D24140, 16 bytes long.
Data: < :Ò'¦ > 20 3A D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A627D24550, 16 bytes long.
Data: <ø9Ò'¦ > F8 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A627D1EFD0, 16 bytes long.
Data: <Ð9Ò'¦ > D0 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A627D1EE40, 16 bytes long.
Data: <¨9Ò'¦ > A8 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A627D1E850, 16 bytes long.
Data: < 9Ò'¦ > 80 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A627D1EDF0, 16 bytes long.
Data: < Ò'¦ > 10 1F D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A627D21F10, 40 bytes long.
Data: <ðíÑ'¦ ‚´)¦ > F0 ED D1 27 A6 01 00 00 20 82 B4 29 A6 01 00 00
{266} normal block at 0x000001A627D1ECB0, 16 bytes long.
Data: <`9Ò'¦ > 60 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A627D1E5D0, 16 bytes long.
Data: <89Ò'¦ > 38 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A627D1DBF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001A627D1EC60, 16 bytes long.
Data: < 9Ò'¦ > 10 39 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A627D23910, 992 bytes long.
Data: <`ìÑ'¦ ðÛÑ'¦ > 60 EC D1 27 A6 01 00 00 F0 DB D1 27 A6 01 00 00
{98} normal block at 0x000001A627D1D9B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001A627D1F110, 16 bytes long.
Data: <@!Ò'¦ > 40 21 D2 27 A6 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001A627D22140, 40 bytes long.
Data: < ñÑ'¦ °ÙÑ'¦ > 10 F1 D1 27 A6 01 00 00 B0 D9 D1 27 A6 01 00 00
{75} normal block at 0x000001A627D1ED50, 16 bytes long.
Data: < êÁáö > 80 EA C1 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A627D1E580, 16 bytes long.
Data: <@éÁáö > 40 E9 C1 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A627D1E620, 16 bytes long.
Data: <øW¾áö > F8 57 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A627D1F0C0, 16 bytes long.
Data: <ØW¾áö > D8 57 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A627D1E710, 16 bytes long.
Data: <P ¾áö > 50 04 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A627D1EEE0, 16 bytes long.
Data: <0 ¾áö > 30 04 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A627D1E8F0, 16 bytes long.
Data: <à ¾áö > E0 02 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A627D1EF80, 16 bytes long.
Data: < ¾áö > 10 04 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A627D1E210, 16 bytes long.
Data: <p ¾áö > 70 04 BE E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A627D1EF30, 16 bytes long.
Data: < À¼áö > 18 C0 BC E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra