Task 38596006
| Name | p38_A26_A21_r0_4-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND1421_1 |
| Workunit | 31552107 |
| Created | 1 Mar 2026, 20:59:47 UTC |
| Sent | 1 Mar 2026, 20:59:52 UTC |
| Report deadline | 6 Mar 2026, 20:59:52 UTC |
| Received | 4 Mar 2026, 1:01:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615524 |
| Run time | 2 days 1 hours 16 min 24 sec |
| CPU time | 2 days 0 hours 8 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,239.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 668.63 MB |
| Peak swap size | 5.22 GB |
| Peak disk usage | 4.49 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
06:06:21 (38400): wrapper (7.9.26016): starting
06:06:21 (38400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A21_0.pdb
QB_A26_A21_0.xml
QB_A26_A21_equil.pdb
QB_A26_A21.inpcrd
QB_A26_A21_input.yaml
QB_A26_A21_mdlambda.pdb
QB_A26_A21_min.pdb
QB_A26_A21_npt.pdb
QB_A26_A21.pdb
QB_A26_A21.prmtop
QB_A26_A21_sys.xml
QB_A26_A21_therm.pdb
run.bat
run.sh
06:06:33 (38400): Library/usr/bin/tar.exe exited; CPU time 0.140625
06:06:33 (38400): 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 'D:\BOINC\slots\18\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 'D:\BOINC\slots\18\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835262} normal block at 0x0000016290045D40, 8 bytes long.
Data: < b > 00 00 01 90 62 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834044} normal block at 0x0000016291F55900, 1080 bytes long.
Data: <|) p > 7C 29 00 00 CD CD CD CD 70 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000162900510E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:18:23 (39636): wrapper (7.9.26016): starting
10:18:23 (39636): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\18\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000001F5C72A5FE0, 8 bytes long.
Data: < # > 00 00 23 C7 F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848727} normal block at 0x000001F5C729ACC0, 1080 bytes long.
Data: <x' > 78 27 00 00 CD CD CD CD 8C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F5C72B1250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:49:00 (11752): wrapper (7.9.26016): starting
12:49:00 (11752): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\18\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x0000014DF78663B0, 8 bytes long.
Data: < M > 00 00 82 F7 4D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848727} normal block at 0x0000014DF965D590, 1080 bytes long.
Data: <HH > 48 48 00 00 CD CD CD CD C4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000014DF78710C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:24:22 (23164): wrapper (7.9.26016): starting
14:24:22 (23164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\18\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000001E0DE2462F0, 8 bytes long.
Data: < > 00 00 1B DE E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848727} normal block at 0x000001E0DFFDE940, 1080 bytes long.
Data: <D 8 > 44 04 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E0DE251050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:27:37 (36084): wrapper (7.9.26016): starting
20:27:37 (36084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\18\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000001DA6C1A6D00, 8 bytes long.
Data: < m > 00 00 B2 6D DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848727} normal block at 0x000001DA6C19A800, 1080 bytes long.
Data: < > F0 9A 00 00 CD CD CD CD C4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DA6C1B2040, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:37:46 (20764): wrapper (7.9.26016): starting
23:37:46 (20764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\18\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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 "D:\BOINC\slots\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 337, in scheduleJobs
self.checkpointJob()
File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\openmm_async_re.py", line 50, in checkpointJob
replica.save_checkpoint()
File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommreplica.py", line 90, in save_checkpoint
self.worker.simulation.saveState(ckptfile)
File "D:\BOINC\slots\18\Lib\site-packages\openmm\app\simulation.py", line 342, in saveState
xml = mm.XmlSerializer.serialize(state)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\18\Lib\site-packages\openmm\openmm.py", line 19607, in serialize
return XmlSerializer._serializeState(object)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\18\Lib\site-packages\openmm\openmm.py", line 19585, in _serializeState
return _openmm.XmlSerializer__serializeState(object)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
09:59:35 (20764): C:/Windows/system32/cmd.exe exited; CPU time 121448.671875
09:59:35 (20764): app exit status: 0x16
09:59:35 (20764): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 2959086157 bytes.
Dumping objects ->
{3850033} normal block at 0x000002052AD91560, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850022} normal block at 0x000002052B2823A0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850011} normal block at 0x000002052B282520, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3850000} normal block at 0x000002052B282340, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849989} normal block at 0x000002052B281E00, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3849958} normal block at 0x000002052AD90E60, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x0000020529265650, 8 bytes long.
Data: < $) > 00 00 24 29 05 02 00 00
{3848728} normal block at 0x0000020529265830, 8 bytes long.
Data: < Ù* > E0 EA D9 2A 05 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020529271080, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020529266B20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000020529272BB0, 16 bytes long.
Data: <¨3') > A8 33 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020529272570, 16 bytes long.
Data: < 3') > 80 33 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002052926C2B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000020529272B60, 16 bytes long.
Data: <X3') > 58 33 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020529272520, 16 bytes long.
Data: <03') > 30 33 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020529272F70, 16 bytes long.
Data: < 3') > 08 33 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000205292726B0, 16 bytes long.
Data: < 2') > E0 32 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002052926A5A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000205292727A0, 16 bytes long.
Data: < ¼%) > 98 BC 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002052926BE30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000020529272B10, 16 bytes long.
Data: <p¼%) > 70 BC 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020529272430, 16 bytes long.
Data: <H¼%) > 48 BC 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020529272660, 16 bytes long.
Data: < ¼%) > 20 BC 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020529272700, 16 bytes long.
Data: < »%) > F8 BB 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000205292729D0, 16 bytes long.
Data: <л%) > D0 BB 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020529272890, 16 bytes long.
Data: <¨»%) > A8 BB 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002052926C1F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000020529272ED0, 16 bytes long.
Data: < »%) > 80 BB 25 29 05 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002052925BB80, 320 bytes long.
Data: <Ð.') Á&) > D0 2E 27 29 05 02 00 00 F0 C1 26 29 05 02 00 00
{273} normal block at 0x00000205292723E0, 16 bytes long.
Data: <À2') > C0 32 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000205292722A0, 16 bytes long.
Data: < 2') > 98 32 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002052926C0D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000020529272610, 16 bytes long.
Data: <p2') > 70 32 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002052926C730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000020529272AC0, 16 bytes long.
Data: <¸1') > B8 31 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020529272C00, 16 bytes long.
Data: < 1') > 90 31 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020529273010, 16 bytes long.
Data: <h1') > 68 31 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020529272980, 16 bytes long.
Data: <@1') > 40 31 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020529272250, 16 bytes long.
Data: < 1') > 18 31 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020529272930, 16 bytes long.
Data: < 0') > F0 30 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020529272A70, 16 bytes long.
Data: < ª&) > 00 AA 26 29 05 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002052926AA00, 40 bytes long.
Data: <p*') ` Ù* > 70 2A 27 29 05 02 00 00 60 0E D9 2A 05 02 00 00
{259} normal block at 0x0000020529272A20, 16 bytes long.
Data: <Ð0') > D0 30 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020529272E80, 16 bytes long.
Data: <¨0') > A8 30 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002052926C910, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000020529272840, 16 bytes long.
Data: < 0') > 80 30 27 29 05 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020529273080, 992 bytes long.
Data: <@(') É&) > 40 28 27 29 05 02 00 00 10 C9 26 29 05 02 00 00
{91} normal block at 0x000002052926BD70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000020529265920, 16 bytes long.
Data: <P«&) > 50 AB 26 29 05 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002052926AB50, 40 bytes long.
Data: < Y&) p½&) > 20 59 26 29 05 02 00 00 70 BD 26 29 05 02 00 00
{66} normal block at 0x0000020529265600, 16 bytes long.
Data: < x > 80 EA 78 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020529266370, 16 bytes long.
Data: <@ x > 40 E9 78 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020529265880, 16 bytes long.
Data: < Wu > F8 57 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020529266190, 16 bytes long.
Data: <ØWu > D8 57 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000205292660A0, 16 bytes long.
Data: <P u > 50 04 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020529266140, 16 bytes long.
Data: <0 u > 30 04 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020529265A60, 16 bytes long.
Data: < u > E0 02 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020529265C90, 16 bytes long.
Data: < u > 10 04 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020529265FB0, 16 bytes long.
Data: <p u > 70 04 75 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000020529265C40, 16 bytes long.
Data: < Às > 18 C0 73 04 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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