Task 38643460
| Name | shp2_A20_A10_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND0938_0 |
| Workunit | 31589809 |
| Created | 7 May 2026, 14:33:46 UTC |
| Sent | 7 May 2026, 14:33:56 UTC |
| Report deadline | 12 May 2026, 14:33:56 UTC |
| Received | 7 May 2026, 16:04:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618180 |
| Run time | 5 min 40 sec |
| CPU time | 2 min 38 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 | 679.74 MB |
| Peak swap size | 12.53 GB |
| Peak disk usage | 3.15 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>
10:58:55 (44148): wrapper (7.9.26016): starting
10:58:55 (44148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
10:58:57 (44148): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:57 (44148): 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
11:03:10 (44148): C:/Windows/system32/cmd.exe exited; CPU time 158.062500
11:03:10 (44148): app exit status: 0x16
11:03:10 (44148): 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: 2689127 bytes.
Dumping objects ->
{3835241} normal block at 0x0000020A2C7C7730, 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 0x0000020A2C7C6CB0, 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 0x0000020A2C7C76C0, 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 0x0000020A2C7C6E70, 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 0x0000020A2C7C7960, 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 0x0000020A2C841870, 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 0x0000020A2C750E10, 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 0x0000020A2A941380, 8 bytes long.
Data: < ã* > 00 00 E3 2A 0A 02 00 00
{3834554} normal block at 0x0000020A2C750D60, 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 0x0000020A2A9411A0, 8 bytes long.
Data: < æ‹* > 90 E6 8B 2A 0A 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020A2A900C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020A2A8C12C0, 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 0x0000020A2A946D00, 16 bytes long.
Data: < d”* > 88 64 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020A2A946A30, 16 bytes long.
Data: <`d”* > 60 64 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020A2A93F440, 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 0x0000020A2A946800, 16 bytes long.
Data: <8d”* > 38 64 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020A2A946FD0, 16 bytes long.
Data: < d”* > 10 64 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020A2A9473E0, 16 bytes long.
Data: <èc”* > E8 63 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020A2A947020, 16 bytes long.
Data: <Àc”* > C0 63 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020A2A9446E0, 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 0x0000020A2A946620, 16 bytes long.
Data: <h]”* > 68 5D 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A2A93EBA0, 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 0x0000020A2A9472F0, 16 bytes long.
Data: <@]”* > 40 5D 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020A2A9474D0, 16 bytes long.
Data: < ]”* > 18 5D 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020A2A9472A0, 16 bytes long.
Data: <ð\”* > F0 5C 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020A2A946A80, 16 bytes long.
Data: <È\”* > C8 5C 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020A2A9466C0, 16 bytes long.
Data: < \”* > A0 5C 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A2A947480, 16 bytes long.
Data: <x\”* > 78 5C 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020A2A93EE40, 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 0x0000020A2A947390, 16 bytes long.
Data: <P\”* > 50 5C 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A2A945C50, 320 bytes long.
Data: < s”* @î“* > 90 73 94 2A 0A 02 00 00 40 EE 93 2A 0A 02 00 00
{280} normal block at 0x0000020A2A9467B0, 16 bytes long.
Data: < c”* > A0 63 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020A2A946EE0, 16 bytes long.
Data: <xc”* > 78 63 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020A2A93EDE0, 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 0x0000020A2A947250, 16 bytes long.
Data: <Pc”* > 50 63 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020A2A93EC60, 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 0x0000020A2A946850, 16 bytes long.
Data: < b”* > 98 62 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020A2A946760, 16 bytes long.
Data: <pb”* > 70 62 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020A2A947110, 16 bytes long.
Data: <Hb”* > 48 62 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020A2A9412E0, 16 bytes long.
Data: < b”* > 20 62 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020A2A941290, 16 bytes long.
Data: <øa”* > F8 61 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020A2A941240, 16 bytes long.
Data: <Ða”* > D0 61 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020A2A941100, 16 bytes long.
Data: <ÐC”* > D0 43 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A2A9443D0, 40 bytes long.
Data: < ”* p „, > 00 11 94 2A 0A 02 00 00 70 18 84 2C 0A 02 00 00
{266} normal block at 0x0000020A2A941060, 16 bytes long.
Data: <°a”* > B0 61 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020A2A9415B0, 16 bytes long.
Data: < a”* > 88 61 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A2A93EC00, 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 0x0000020A2A940E30, 16 bytes long.
Data: <`a”* > 60 61 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020A2A946160, 992 bytes long.
Data: <0 ”* ì“* > 30 0E 94 2A 0A 02 00 00 00 EC 93 2A 0A 02 00 00
{98} normal block at 0x0000020A2A93F560, 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 0x0000020A2A940840, 16 bytes long.
Data: <ðB”* > F0 42 94 2A 0A 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000020A2A9442F0, 40 bytes long.
Data: <@ ”* `õ“* > 40 08 94 2A 0A 02 00 00 60 F5 93 2A 0A 02 00 00
{75} normal block at 0x0000020A2A941150, 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 0x0000020A2A940C50, 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 0x0000020A2A940B60, 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 0x0000020A2A941330, 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 0x0000020A2A940C00, 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 0x0000020A2A9411F0, 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 0x0000020A2A9406B0, 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 0x0000020A2A9413D0, 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 0x0000020A2A940A70, 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 0x0000020A2A940660, 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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