Task 38627158

Name PTP1B_A10_A21_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND3809_0
Workunit 31577168
Created 24 Apr 2026, 11:19:35 UTC
Sent 24 Apr 2026, 11:19:40 UTC
Report deadline 29 Apr 2026, 11:19:40 UTC
Received 24 Apr 2026, 19:56:49 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 602704
Run time 8 hours 36 min 23 sec
CPU time 8 hours 36 min 23 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,992.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 551.92 MB
Peak swap size 5.06 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:17:31 (29004): wrapper (7.9.26016): starting
13:17:31 (29004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
13:17:32 (29004): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:17:32 (29004): 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\1\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\1\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.
tar: r11/checkpoint.xml: time stamp 2026-04-24 13:17:41 is 1.2535521 s in the future
tar: r12/checkpoint.xml: time stamp 2026-04-24 13:17:45 is 5.0706174 s in the future
tar: r13/checkpoint.xml: time stamp 2026-04-24 13:17:49 is 8.9028624 s in the future
tar: r14/checkpoint.xml: time stamp 2026-04-24 13:17:52 is 11.7210007 s in the future
tar: r15/checkpoint.xml: time stamp 2026-04-24 13:17:55 is 14.5432215 s in the future
tar: r16/checkpoint.xml: time stamp 2026-04-24 13:17:58 is 17.3581641 s in the future
tar: r17/checkpoint.xml: time stamp 2026-04-24 13:18:01 is 20.1447081 s in the future
tar: r18/checkpoint.xml: time stamp 2026-04-24 13:18:04 is 22.9580726 s in the future
tar: r19/checkpoint.xml: time stamp 2026-04-24 13:18:08 is 26.7546708 s in the future
tar: r20/checkpoint.xml: time stamp 2026-04-24 13:18:11 is 29.3724671 s in the future
tar: r21/checkpoint.xml: time stamp 2026-04-24 13:18:14 is 32.1199357 s in the future
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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
21:55:04 (29004): C:/Windows/system32/cmd.exe exited; CPU time 30983.812500
21:55:04 (29004): app exit status: 0x16
21:55:04 (29004): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 433033455 bytes.
Dumping objects ->
{3835234} normal block at 0x000001F413B20210, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835223} normal block at 0x000001F4158D6810, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835212} normal block at 0x000001F4158D5FD0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835201} normal block at 0x000001F4158D6030, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x000001F4158D53D0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835159} normal block at 0x000001F413B208A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835148} normal block at 0x000001F41589E890, 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) : {3835145} normal block at 0x000001F413B1D3E0, 8 bytes long.
 Data: <  &#248; &#244;   > 00 00 F8 13 F4 01 00 00 
{3834540} normal block at 0x000001F41589E5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001F413B1D4D0, 8 bytes long.
 Data: < 9&#142; &#244;   > 80 39 8E 15 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F413B108A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F413B123F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F413B257C0, 16 bytes long.
 Data: <Hf&#178; &#244;           > 48 66 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F413B255E0, 16 bytes long.
 Data: < f&#178; &#244;           > 20 66 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F413B212B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F413B259A0, 16 bytes long.
 Data: <&#248;e&#178; &#244;           > F8 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F413B25540, 16 bytes long.
 Data: <&#208;e&#178; &#244;           > D0 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F413B25A40, 16 bytes long.
 Data: <&#168;e&#178; &#244;           > A8 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F413B25B30, 16 bytes long.
 Data: < e&#178; &#244;           > 80 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F413B203D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F413B25DB0, 16 bytes long.
 Data: < &#242;&#176; &#244;           > 88 F2 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F413B214F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F413B254A0, 16 bytes long.
 Data: <`&#242;&#176; &#244;           > 60 F2 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F413B25E00, 16 bytes long.
 Data: <8&#242;&#176; &#244;           > 38 F2 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F413B256D0, 16 bytes long.
 Data: < &#242;&#176; &#244;           > 10 F2 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F413B25900, 16 bytes long.
 Data: <&#232;&#241;&#176; &#244;           > E8 F1 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F413B25360, 16 bytes long.
 Data: <&#192;&#241;&#176; &#244;           > C0 F1 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F413B262B0, 16 bytes long.
 Data: < &#241;&#176; &#244;           > 98 F1 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F413B21790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F413B26170, 16 bytes long.
 Data: <p&#241;&#176; &#244;           > 70 F1 B0 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F413B0F170, 320 bytes long.
 Data: <pa&#178; &#244;     &#178; &#244;   > 70 61 B2 13 F4 01 00 00 90 17 B2 13 F4 01 00 00 
{274} normal block at 0x000001F413B26080, 16 bytes long.
 Data: <`e&#178; &#244;           > 60 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F413B25810, 16 bytes long.
 Data: <8e&#178; &#244;           > 38 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F413B20D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F413B254F0, 16 bytes long.
 Data: < e&#178; &#244;           > 10 65 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F413B21130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F413B26260, 16 bytes long.
 Data: <Xd&#178; &#244;           > 58 64 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F413B26120, 16 bytes long.
 Data: <0d&#178; &#244;           > 30 64 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F413B26030, 16 bytes long.
 Data: < d&#178; &#244;           > 08 64 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F413B25FE0, 16 bytes long.
 Data: <&#224;c&#178; &#244;           > E0 63 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F413B25F90, 16 bytes long.
 Data: <&#184;c&#178; &#244;           > B8 63 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F413B25450, 16 bytes long.
 Data: < c&#178; &#244;           > 90 63 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F413B25860, 16 bytes long.
 Data: <  &#178; &#244;           > 80 02 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F413B20280, 40 bytes long.
 Data: <`X&#178; &#244;   &#160; &#178; &#244;   > 60 58 B2 13 F4 01 00 00 A0 08 B2 13 F4 01 00 00 
{260} normal block at 0x000001F413B25680, 16 bytes long.
 Data: <pc&#178; &#244;           > 70 63 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F413B25590, 16 bytes long.
 Data: <Hc&#178; &#244;           > 48 63 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F413B21070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F413B25D60, 16 bytes long.
 Data: < c&#178; &#244;           > 20 63 B2 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F413B26320, 992 bytes long.
 Data: <`]&#178; &#244;   p &#178; &#244;   > 60 5D B2 13 F4 01 00 00 70 10 B2 13 F4 01 00 00 
{92} normal block at 0x000001F413B20AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F413B1D520, 16 bytes long.
 Data: <&#192; &#177; &#244;           > C0 03 B1 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F413B103C0, 40 bytes long.
 Data: < &#213;&#177; &#244;   &#208; &#178; &#244;   > 20 D5 B1 13 F4 01 00 00 D0 0A B2 13 F4 01 00 00 
{69} normal block at 0x000001F413B1D610, 16 bytes long.
 Data: < &#234;&#203;&#213;&#247;           > 80 EA CB D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F413B1DCA0, 16 bytes long.
 Data: <@&#233;&#203;&#213;&#247;           > 40 E9 CB D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F413B1DB60, 16 bytes long.
 Data: <&#248;W&#200;&#213;&#247;           > F8 57 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F413B1D8E0, 16 bytes long.
 Data: <&#216;W&#200;&#213;&#247;           > D8 57 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F413B1D9D0, 16 bytes long.
 Data: <P &#200;&#213;&#247;           > 50 04 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F413B1D2F0, 16 bytes long.
 Data: <0 &#200;&#213;&#247;           > 30 04 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F413B1D980, 16 bytes long.
 Data: <&#224; &#200;&#213;&#247;           > E0 02 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F413B1D930, 16 bytes long.
 Data: <  &#200;&#213;&#247;           > 10 04 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F413B1D750, 16 bytes long.
 Data: <p &#200;&#213;&#247;           > 70 04 C8 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F413B1DCF0, 16 bytes long.
 Data: < &#192;&#198;&#213;&#247;           > 18 C0 C6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra