Task 38625185
| Name | p38_2_A04_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND1304_0 |
| Workunit | 31575455 |
| Created | 23 Apr 2026, 10:55:17 UTC |
| Sent | 23 Apr 2026, 10:55:21 UTC |
| Report deadline | 28 Apr 2026, 10:55:21 UTC |
| Received | 23 Apr 2026, 12:04:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652222 |
| Run time | 1 hours 3 min 53 sec |
| CPU time | 58 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,981.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 626.80 MB |
| Peak swap size | 6.81 GB |
| Peak disk usage | 3.03 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>
12:59:59 (14224): wrapper (7.9.26016): starting
12:59:59 (14224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
13:00:01 (14224): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:00:01 (14224): 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:\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 'E:\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 "E:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\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:\ProgramData\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:\ProgramData\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
14:02:22 (14224): C:/Windows/system32/cmd.exe exited; CPU time 3511.187500
14:02:22 (14224): app exit status: 0x16
14:02:22 (14224): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 67918745 bytes.
Dumping objects ->
{3835226} normal block at 0x00000252ABEF7300, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000252ABEF6C70, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x00000252ABEF6CE0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x00000252ABEF7060, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x00000252ABEF7290, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x00000252ADC98370, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x00000252ADCAF560, 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) : {3835137} normal block at 0x00000252ABEEDB40, 8 bytes long.
Data: < ?¬R > 00 00 3F AC 52 02 00 00
{3834544} normal block at 0x00000252ADCAEFE0, 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 0x00000252ABEED820, 8 bytes long.
Data: <@Ûí«R > 40 DB ED AB 52 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000252ABEE1070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000252ABEE29B0, 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 0x00000252ABEF5920, 16 bytes long.
Data: <¸jï«R > B8 6A EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000252ABEF5B00, 16 bytes long.
Data: < jï«R > 90 6A EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000252ABEEFCA0, 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 0x00000252ABEF58D0, 16 bytes long.
Data: <hjï«R > 68 6A EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000252ABEF5A60, 16 bytes long.
Data: <@jï«R > 40 6A EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000252ABEF55B0, 16 bytes long.
Data: < jï«R > 18 6A EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000252ABEF5560, 16 bytes long.
Data: <ðiï«R > F0 69 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000252ABEF71B0, 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 0x00000252ABEF6320, 16 bytes long.
Data: <x î«R > 78 0B EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000252ABEEFFA0, 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 0x00000252ABEF5D30, 16 bytes long.
Data: <P î«R > 50 0B EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000252ABEF62D0, 16 bytes long.
Data: <( î«R > 28 0B EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000252ABEF6230, 16 bytes long.
Data: < î«R > 00 0B EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000252ABEF5830, 16 bytes long.
Data: <Ø î«R > D8 0A EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000252ABEF6190, 16 bytes long.
Data: <° î«R > B0 0A EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000252ABEF57E0, 16 bytes long.
Data: < î«R > 88 0A EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000252ABEF01E0, 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 0x00000252ABEF6140, 16 bytes long.
Data: <` î«R > 60 0A EE AB 52 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000252ABEE0A60, 320 bytes long.
Data: <@aï«R à ï«R > 40 61 EF AB 52 02 00 00 E0 01 EF AB 52 02 00 00
{280} normal block at 0x00000252ABEF5CE0, 16 bytes long.
Data: <Ðiï«R > D0 69 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000252ABEF5740, 16 bytes long.
Data: <¨iï«R > A8 69 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000252ABEF0780, 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 0x00000252ABEF5790, 16 bytes long.
Data: < iï«R > 80 69 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000252ABEF0120, 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 0x00000252ABEF5C90, 16 bytes long.
Data: <Èhï«R > C8 68 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000252ABEF60F0, 16 bytes long.
Data: < hï«R > A0 68 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000252ABEF5650, 16 bytes long.
Data: <xhï«R > 78 68 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000252ABEF5BF0, 16 bytes long.
Data: <Phï«R > 50 68 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000252ABEF54C0, 16 bytes long.
Data: <(hï«R > 28 68 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000252ABEF56F0, 16 bytes long.
Data: < hï«R > 00 68 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000252ABEF6000, 16 bytes long.
Data: < ×í«R > 10 D7 ED AB 52 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000252ABEDD710, 40 bytes long.
Data: < `ï«R pƒÉ­R > 00 60 EF AB 52 02 00 00 70 83 C9 AD 52 02 00 00
{266} normal block at 0x00000252ABEF61E0, 16 bytes long.
Data: <àgï«R > E0 67 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000252ABEF5420, 16 bytes long.
Data: <¸gï«R > B8 67 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000252ABEF0660, 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 0x00000252ABEF5EC0, 16 bytes long.
Data: < gï«R > 90 67 EF AB 52 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000252ABEF6790, 992 bytes long.
Data: <À^ï«R ` ï«R > C0 5E EF AB 52 02 00 00 60 06 EF AB 52 02 00 00
{98} normal block at 0x00000252ABEF05A0, 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 0x00000252ABEEDAA0, 16 bytes long.
Data: < òí«R > 10 F2 ED AB 52 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000252ABEDF210, 40 bytes long.
Data: < Úî«R   ï«R > A0 DA EE AB 52 02 00 00 A0 05 EF AB 52 02 00 00
{75} normal block at 0x00000252ABEEDD20, 16 bytes long.
Data: < êø ÷ > 80 EA F8 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000252ABEEE4A0, 16 bytes long.
Data: <@éø ÷ > 40 E9 F8 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000252ABEEDD70, 16 bytes long.
Data: <øWõ ÷ > F8 57 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000252ABEEE450, 16 bytes long.
Data: <ØWõ ÷ > D8 57 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000252ABEEE270, 16 bytes long.
Data: <P õ ÷ > 50 04 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000252ABEEE400, 16 bytes long.
Data: <0 õ ÷ > 30 04 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000252ABEED9B0, 16 bytes long.
Data: <à õ ÷ > E0 02 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000252ABEEE360, 16 bytes long.
Data: < õ ÷ > 10 04 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000252ABEEDFF0, 16 bytes long.
Data: <p õ ÷ > 70 04 F5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000252ABEEDEB0, 16 bytes long.
Data: < Àó ÷ > 18 C0 F3 02 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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