Task 38643082
| Name | shp2_A20_A11_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7882_0 |
| Workunit | 31589700 |
| Created | 7 May 2026, 10:43:29 UTC |
| Sent | 7 May 2026, 10:43:38 UTC |
| Report deadline | 12 May 2026, 10:43:38 UTC |
| Received | 7 May 2026, 15:56:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618180 |
| Run time | 1 hours 22 min 19 sec |
| CPU time | 45 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 | 831.81 MB |
| Peak swap size | 12.48 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>
09:34:02 (15168): wrapper (7.9.26016): starting
09:34:02 (15168): 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
09:34:05 (15168): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:34:05 (15168): 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 443, in __init__
self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, 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
10:54:56 (15168): C:/Windows/system32/cmd.exe exited; CPU time 45.421875
10:54:56 (15168): app exit status: 0x16
10:54:56 (15168): 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: 43219947 bytes.
Dumping objects ->
{3835241} normal block at 0x0000017EBF33DDB0, 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 0x0000017EBF33D480, 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 0x0000017EBF33DAA0, 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 0x0000017EBF33DD40, 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 0x0000017EBF33D870, 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 0x0000017EC120C2C0, 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 0x0000017EC1210B40, 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 0x0000017EBF30E920, 8 bytes long.
Data: < q¿~ > 00 00 71 BF 7E 01 00 00
{3834554} normal block at 0x0000017EC120FD80, 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 0x0000017EBF30E510, 8 bytes long.
Data: <0#0Á~ > 30 23 30 C1 7E 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000017EBF315190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000017EBF291CE0, 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 0x0000017EBF314860, 16 bytes long.
Data: <8;1¿~ > 38 3B 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000017EBF3149A0, 16 bytes long.
Data: < ;1¿~ > 10 3B 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000017EBF30D680, 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 0x0000017EBF3142C0, 16 bytes long.
Data: <è:1¿~ > E8 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017EBF313C80, 16 bytes long.
Data: <À:1¿~ > C0 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017EBF314630, 16 bytes long.
Data: < :1¿~ > 98 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017EBF313DC0, 16 bytes long.
Data: <p:1¿~ > 70 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017EBF3121E0, 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 0x0000017EBF314B30, 16 bytes long.
Data: <H51¿~ > 48 35 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017EBF30D620, 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 0x0000017EBF314BD0, 16 bytes long.
Data: < 51¿~ > 20 35 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017EBF314770, 16 bytes long.
Data: <ø41¿~ > F8 34 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017EBF314090, 16 bytes long.
Data: <Ð41¿~ > D0 34 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017EBF314720, 16 bytes long.
Data: <¨41¿~ > A8 34 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017EBF314040, 16 bytes long.
Data: < 41¿~ > 80 34 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017EBF3141D0, 16 bytes long.
Data: <X41¿~ > 58 34 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017EBF30D9E0, 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 0x0000017EBF3143B0, 16 bytes long.
Data: <041¿~ > 30 34 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017EBF313430, 320 bytes long.
Data: <°C1¿~ àÙ0¿~ > B0 43 31 BF 7E 01 00 00 E0 D9 30 BF 7E 01 00 00
{280} normal block at 0x0000017EBF313EB0, 16 bytes long.
Data: <P:1¿~ > 50 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017EBF313FF0, 16 bytes long.
Data: <(:1¿~ > 28 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017EBF30D560, 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 0x0000017EBF313F50, 16 bytes long.
Data: < :1¿~ > 00 3A 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017EBF30CFC0, 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 0x0000017EBF314400, 16 bytes long.
Data: <H91¿~ > 48 39 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017EBF314950, 16 bytes long.
Data: < 91¿~ > 20 39 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017EBF314180, 16 bytes long.
Data: <ø81¿~ > F8 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017EBF30F000, 16 bytes long.
Data: <Ð81¿~ > D0 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017EBF30EFB0, 16 bytes long.
Data: <¨81¿~ > A8 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017EBF30EF60, 16 bytes long.
Data: < 81¿~ > 80 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017EBF30E240, 16 bytes long.
Data: <Ð 1¿~ > D0 1E 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017EBF311ED0, 40 bytes long.
Data: <@â0¿~ ÀÂ Á~ > 40 E2 30 BF 7E 01 00 00 C0 C2 20 C1 7E 01 00 00
{266} normal block at 0x0000017EBF30E1F0, 16 bytes long.
Data: <`81¿~ > 60 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017EBF30ECE0, 16 bytes long.
Data: <881¿~ > 38 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017EBF30DDA0, 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 0x0000017EBF30E880, 16 bytes long.
Data: < 81¿~ > 10 38 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017EBF313810, 992 bytes long.
Data: < è0¿~  Ý0¿~ > 80 E8 30 BF 7E 01 00 00 A0 DD 30 BF 7E 01 00 00
{98} normal block at 0x0000017EBF30DD40, 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 0x0000017EBF30E600, 16 bytes long.
Data: < 1¿~ > 20 20 31 BF 7E 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000017EBF312020, 40 bytes long.
Data: < æ0¿~ @Ý0¿~ > 00 E6 30 BF 7E 01 00 00 40 DD 30 BF 7E 01 00 00
{75} normal block at 0x0000017EBF30E290, 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 0x0000017EBF30E2E0, 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 0x0000017EBF30E7E0, 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 0x0000017EBF30E4C0, 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 0x0000017EBF30EAB0, 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 0x0000017EBF30E3D0, 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 0x0000017EBF30EA10, 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 0x0000017EBF30ED30, 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 0x0000017EBF30EB00, 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 0x0000017EBF30E9C0, 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>
]]>
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