Task 38582604

Name HIF2A_A41_A42_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2611_0
Workunit 31546895
Created 13 Dec 2025, 8:05:34 UTC
Sent 13 Dec 2025, 8:05:40 UTC
Report deadline 18 Dec 2025, 8:05:40 UTC
Received 13 Dec 2025, 9:44:50 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628418
Run time 1 min 50 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 34.28 MB
Peak swap size 25.72 MB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
09:42:55 (23216): wrapper (7.9.26016): starting
09:42:55 (23216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A42_0.pdb
QB_A41_A42_0.xml
QB_A41_A42_equil.pdb
QB_A41_A42.inpcrd
QB_A41_A42_input.yaml
QB_A41_A42_mdlambda.pdb
QB_A41_A42_min.pdb
QB_A41_A42_npt.pdb
QB_A41_A42.pdb
QB_A41_A42.prmtop
QB_A41_A42_sys.xml
QB_A41_A42_therm.pdb
run.bat
run.sh
09:42:56 (23216): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:42:56 (23216): 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_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
    self.system = XmlSerializer.deserialize(input.read())
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
    return XmlSerializer.deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
    return _openmm.XmlSerializer_deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
09:43:16 (23216): C:/Windows/system32/cmd.exe exited; CPU time 1.859375
09:43:16 (23216): app exit status: 0x16
09:43:16 (23216): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 560857 bytes.
Dumping objects ->
{3835325} normal block at 0x000001F64C921100, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835314} normal block at 0x000001F64CA663A0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835303} normal block at 0x000001F64CA661C0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835292} normal block at 0x000001F64CA664C0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835281} normal block at 0x000001F64CA66340, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835250} normal block at 0x000001F64C921560, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835239} normal block at 0x000001F64CA713B0, 180 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) : {3835236} normal block at 0x000001F64AD57690, 8 bytes long.
 Data: <  &#209;J&#246;   > 00 00 D1 4A F6 01 00 00 
{3834594} normal block at 0x000001F64CA71B30, 180 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 0x000001F64AD57870, 8 bytes long.
 Data: < s&#166;L&#246;   > 20 73 A6 4C F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F64AD61DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F64AD4B090, 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 0x000001F64AD63240, 16 bytes long.
 Data: <hA&#214;J&#246;           > 68 41 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F64AD63C90, 16 bytes long.
 Data: <@A&#214;J&#246;           > 40 41 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F64AD5BD70, 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 0x000001F64AD636A0, 16 bytes long.
 Data: < A&#214;J&#246;           > 18 41 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F64AD63100, 16 bytes long.
 Data: <&#240;@&#214;J&#246;           > F0 40 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F64AD63790, 16 bytes long.
 Data: <&#200;@&#214;J&#246;           > C8 40 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F64AD63290, 16 bytes long.
 Data: <&#160;@&#214;J&#246;           > A0 40 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F64AD5D6A0, 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 0x000001F64AD63510, 16 bytes long.
 Data: < a&#212;J&#246;           > 88 61 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F64AD5C610, 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 0x000001F64AD633D0, 16 bytes long.
 Data: <`a&#212;J&#246;           > 60 61 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F64AD63A10, 16 bytes long.
 Data: <8a&#212;J&#246;           > 38 61 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F64AD63BF0, 16 bytes long.
 Data: < a&#212;J&#246;           > 10 61 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F64AD636F0, 16 bytes long.
 Data: <&#232;`&#212;J&#246;           > E8 60 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F64AD63010, 16 bytes long.
 Data: <&#192;`&#212;J&#246;           > C0 60 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F64AD63600, 16 bytes long.
 Data: < `&#212;J&#246;           > 98 60 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F64AD5C190, 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 0x000001F64AD63420, 16 bytes long.
 Data: <p`&#212;J&#246;           > 70 60 D4 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F64AD46070, 320 bytes long.
 Data: < 4&#214;J&#246;    &#193;&#213;J&#246;   > 20 34 D6 4A F6 01 00 00 90 C1 D5 4A F6 01 00 00 
{278} normal block at 0x000001F64AD63470, 16 bytes long.
 Data: < @&#214;J&#246;           > 80 40 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F64AD63560, 16 bytes long.
 Data: <X@&#214;J&#246;           > 58 40 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F64AD5C3D0, 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 0x000001F64AD63BA0, 16 bytes long.
 Data: <0@&#214;J&#246;           > 30 40 D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F64AD5C430, 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 0x000001F64AD634C0, 16 bytes long.
 Data: <x?&#214;J&#246;           > 78 3F D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F64AD639C0, 16 bytes long.
 Data: <P?&#214;J&#246;           > 50 3F D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F64AD63920, 16 bytes long.
 Data: <(?&#214;J&#246;           > 28 3F D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F64AD63B50, 16 bytes long.
 Data: < ?&#214;J&#246;           > 00 3F D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F64AD631F0, 16 bytes long.
 Data: <&#216;>&#214;J&#246;           > D8 3E D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F64AD63DD0, 16 bytes long.
 Data: <&#176;>&#214;J&#246;           > B0 3E D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F64AD63830, 16 bytes long.
 Data: <`&#216;&#213;J&#246;           > 60 D8 D5 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F64AD5D860, 40 bytes long.
 Data: <08&#214;J&#246;   ` &#146;L&#246;   > 30 38 D6 4A F6 01 00 00 60 15 92 4C F6 01 00 00 
{264} normal block at 0x000001F64AD63C40, 16 bytes long.
 Data: < >&#214;J&#246;           > 90 3E D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F64AD63150, 16 bytes long.
 Data: <h>&#214;J&#246;           > 68 3E D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F64AD5B9B0, 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 0x000001F64AD62ED0, 16 bytes long.
 Data: <@>&#214;J&#246;           > 40 3E D6 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F64AD63E40, 992 bytes long.
 Data: <&#208;.&#214;J&#246;   &#176;&#185;&#213;J&#246;   > D0 2E D6 4A F6 01 00 00 B0 B9 D5 4A F6 01 00 00 
{96} normal block at 0x000001F64AD5C550, 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 0x000001F64AD57820, 16 bytes long.
 Data: < &#215;&#213;J&#246;           > 80 D7 D5 4A F6 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F64AD5D780, 40 bytes long.
 Data: < x&#213;J&#246;   P&#197;&#213;J&#246;   > 20 78 D5 4A F6 01 00 00 50 C5 D5 4A F6 01 00 00 
{73} normal block at 0x000001F64AD56F10, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F64AD56E20, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F64AD57500, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F64AD57230, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F64AD56D80, 16 bytes long.
 Data: <P   &#246;           > 50 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F64AD570F0, 16 bytes long.
 Data: <0   &#246;           > 30 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F64AD57640, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F64AD57410, 16 bytes long.
 Data: <    &#246;           > 10 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F64AD577D0, 16 bytes long.
 Data: <p   &#246;           > 70 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F64AD57460, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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