Task 38644445
| Name | shp2_A16_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9313_5 |
| Workunit | 31589672 |
| Created | 8 May 2026, 16:49:31 UTC |
| Sent | 8 May 2026, 16:49:37 UTC |
| Report deadline | 13 May 2026, 16:49:37 UTC |
| Received | 8 May 2026, 17:16:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618710 |
| Run time | 20 min 1 sec |
| CPU time | 13 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,001.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 824.09 MB |
| Peak swap size | 11.55 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:56:58 (2996): wrapper (7.9.26016): starting
18:56:58 (2996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
18:57:01 (2996): Library/usr/bin/tar.exe exited; CPU time 0.046875
18:57:01 (2996): 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 'E:\Data\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 'E:\Data\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 "E:\Data\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Data\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Data\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\Data\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Data\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Data\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 "E:\Data\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Data\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
19:13:28 (2996): C:/Windows/system32/cmd.exe exited; CPU time 810.578125
19:13:28 (2996): app exit status: 0x16
19:13:28 (2996): called boinc_finish(195)
0 bytes in 0 Free Blocks.
494 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: 19726791 bytes.
Dumping objects ->
{3835526} normal block at 0x0000013135387600, 48 bytes long.
Data: <PATH=E:\Data\BOI> 50 41 54 48 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{3835515} normal block at 0x0000013137EF83D0, 32 bytes long.
Data: <HOME=E:\Data\BOI> 48 4F 4D 45 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{3835504} normal block at 0x0000013137EF8190, 32 bytes long.
Data: <TMP=E:\Data\BOIN> 54 4D 50 3D 45 3A 5C 44 61 74 61 5C 42 4F 49 4E
{3835493} normal block at 0x0000013137EF72F0, 32 bytes long.
Data: <TEMP=E:\Data\BOI> 54 45 4D 50 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{3835482} normal block at 0x0000013137EF71D0, 32 bytes long.
Data: <TMPDIR=E:\Data\B> 54 4D 50 44 49 52 3D 45 3A 5C 44 61 74 61 5C 42
{3835451} normal block at 0x0000013135387520, 48 bytes long.
Data: <PATH=E:\Data\BOI> 50 41 54 48 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{3835440} normal block at 0x0000013137EB9930, 159 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) : {3835437} normal block at 0x000001313537BB50, 8 bytes long.
Data: < w51 > 00 00 77 35 31 01 00 00
{3834693} normal block at 0x0000013137EBA730, 159 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001313537B420, 8 bytes long.
Data: < °ë71 > 90 B0 EB 37 31 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000013135372680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000013135378DC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000013135386700, 16 bytes long.
Data: <Ø}851 > D8 7D 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000013135386660, 16 bytes long.
Data: <°}851 > B0 7D 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013135381650, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000013135386610, 16 bytes long.
Data: < }851 > 88 7D 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000131353865C0, 16 bytes long.
Data: <`}851 > 60 7D 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013135386250, 16 bytes long.
Data: <8}851 > 38 7D 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000013135386110, 16 bytes long.
Data: < }851 > 10 7D 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000131353879F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000013135386520, 16 bytes long.
Data: < ø651 > 98 F8 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000131353817D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000013135386B60, 16 bytes long.
Data: <pø651 > 70 F8 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013135386C00, 16 bytes long.
Data: <Hø651 > 48 F8 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013135386430, 16 bytes long.
Data: < ø651 > 20 F8 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000013135386890, 16 bytes long.
Data: <ø÷651 > F8 F7 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013135386C50, 16 bytes long.
Data: <Ð÷651 > D0 F7 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000131353860C0, 16 bytes long.
Data: <¨÷651 > A8 F7 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013135381290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000131353861B0, 16 bytes long.
Data: < ÷651 > 80 F7 36 35 31 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001313536F780, 320 bytes long.
Data: <°a851 851 > B0 61 38 35 31 01 00 00 90 12 38 35 31 01 00 00
{278} normal block at 0x0000013135386A70, 16 bytes long.
Data: <ð|851 > F0 7C 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013135386070, 16 bytes long.
Data: <È|851 > C8 7C 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013135380E10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000013135386CA0, 16 bytes long.
Data: < |851 > A0 7C 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013135381890, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000131353864D0, 16 bytes long.
Data: <è{851 > E8 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013135386570, 16 bytes long.
Data: <À{851 > C0 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013135385FD0, 16 bytes long.
Data: < {851 > 98 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000131353863E0, 16 bytes long.
Data: <p{851 > 70 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013135386AC0, 16 bytes long.
Data: <H{851 > 48 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013135385F80, 16 bytes long.
Data: < {851 > 20 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013135386390, 16 bytes long.
Data: < y851 > 10 79 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013135387910, 40 bytes long.
Data: < c851 u851 > 90 63 38 35 31 01 00 00 20 75 38 35 31 01 00 00
{264} normal block at 0x0000013135386980, 16 bytes long.
Data: < {851 > 00 7B 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013135386020, 16 bytes long.
Data: <Øz851 > D8 7A 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013135381BF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000131353866B0, 16 bytes long.
Data: <°z851 > B0 7A 38 35 31 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013135387AB0, 992 bytes long.
Data: <°f851 ð 851 > B0 66 38 35 31 01 00 00 F0 1B 38 35 31 01 00 00
{96} normal block at 0x0000013135381950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001313537BA60, 16 bytes long.
Data: <0 751 > 30 16 37 35 31 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000013135371630, 40 bytes long.
Data: <`º751 P 851 > 60 BA 37 35 31 01 00 00 50 19 38 35 31 01 00 00
{73} normal block at 0x000001313537BA10, 16 bytes long.
Data: < ê´Tö > 80 EA B4 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001313537B920, 16 bytes long.
Data: <@é´Tö > 40 E9 B4 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001313537B7E0, 16 bytes long.
Data: <øW±Tö > F8 57 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001313537B830, 16 bytes long.
Data: <ØW±Tö > D8 57 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001313537B330, 16 bytes long.
Data: <P ±Tö > 50 04 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001313537B8D0, 16 bytes long.
Data: <0 ±Tö > 30 04 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001313537C190, 16 bytes long.
Data: <à ±Tö > E0 02 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001313537BE70, 16 bytes long.
Data: < ±Tö > 10 04 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001313537C140, 16 bytes long.
Data: <p ±Tö > 70 04 B1 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001313537C1E0, 16 bytes long.
Data: < À¯Tö > 18 C0 AF 54 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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