Task 38581763

Name HIF2A_A08_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND3707_0
Workunit 31546196
Created 12 Dec 2025, 14:36:44 UTC
Sent 12 Dec 2025, 14:36:48 UTC
Report deadline 17 Dec 2025, 14:36:48 UTC
Received 13 Dec 2025, 19:22:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 2 hours 0 min 49 sec
CPU time 1 hours 55 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,121.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.66 MB
Peak swap size 11.12 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:22:00 (18928): wrapper (7.9.26016): starting
18:22:00 (18928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
18:22:01 (18928): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:22:01 (18928): 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 'C:\ProgramData\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 'C:\ProgramData\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: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:21:58 (18928): C:/Windows/system32/cmd.exe exited; CPU time 6944.093750
20:21:58 (18928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 148954761 bytes.
Dumping objects ->
{3835276} normal block at 0x00000265347E5430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x00000265347E53C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000265347E52E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x00000265347E5350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000265347E5270, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x00000265365F7EF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002653660F210, 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) : {3835187} normal block at 0x00000265347DE0B0, 8 bytes long.
 Data: <  &#216;4e   > 00 00 D8 34 65 02 00 00 
{3834566} normal block at 0x000002653660E9D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000265347DDA20, 8 bytes long.
 Data: <0Ih6e   > 30 49 68 36 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000265347D1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000265347D24B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000265347E6230, 16 bytes long.
 Data: < o~4e           > 98 6F 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000265347E6960, 16 bytes long.
 Data: <po~4e           > 70 6F 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000265347DFF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000265347E6190, 16 bytes long.
 Data: <Ho~4e           > 48 6F 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000265347E6140, 16 bytes long.
 Data: < o~4e           > 20 6F 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000265347E60F0, 16 bytes long.
 Data: <&#248;n~4e           > F8 6E 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000265347E6500, 16 bytes long.
 Data: <&#208;n~4e           > D0 6E 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000265347E4EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000265347E5CE0, 16 bytes long.
 Data: <H }4e           > 48 02 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000265347DF940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000265347E60A0, 16 bytes long.
 Data: <  }4e           > 20 02 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000265347E6780, 16 bytes long.
 Data: <&#248; }4e           > F8 01 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000265347E6000, 16 bytes long.
 Data: <&#208; }4e           > D0 01 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000265347E5D80, 16 bytes long.
 Data: <&#168; }4e           > A8 01 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000265347E6050, 16 bytes long.
 Data: <  }4e           > 80 01 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000265347E6460, 16 bytes long.
 Data: <X }4e           > 58 01 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000265347E05A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000265347E5F10, 16 bytes long.
 Data: <0 }4e           > 30 01 7D 34 65 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000265347D0130, 320 bytes long.
 Data: < _~4e   &#160; ~4e   > 10 5F 7E 34 65 02 00 00 A0 05 7E 34 65 02 00 00 
{276} normal block at 0x00000265347E6690, 16 bytes long.
 Data: <&#176;n~4e           > B0 6E 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000265347E5BA0, 16 bytes long.
 Data: < n~4e           > 88 6E 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000265347E0180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000265347E6410, 16 bytes long.
 Data: <`n~4e           > 60 6E 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000265347E0360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000265347E5FB0, 16 bytes long.
 Data: <&#168;m~4e           > A8 6D 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000265347E6A50, 16 bytes long.
 Data: < m~4e           > 80 6D 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000265347E6550, 16 bytes long.
 Data: <Xm~4e           > 58 6D 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000265347E65F0, 16 bytes long.
 Data: <0m~4e           > 30 6D 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000265347E6640, 16 bytes long.
 Data: < m~4e           > 08 6D 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000265347E63C0, 16 bytes long.
 Data: <&#224;l~4e           > E0 6C 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000265347E6370, 16 bytes long.
 Data: < U~4e           > 80 55 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000265347E5580, 40 bytes long.
 Data: <pc~4e   &#240;~_6e   > 70 63 7E 34 65 02 00 00 F0 7E 5F 36 65 02 00 00 
{262} normal block at 0x00000265347E64B0, 16 bytes long.
 Data: <&#192;l~4e           > C0 6C 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000265347E5E70, 16 bytes long.
 Data: < l~4e           > 98 6C 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000265347DFAC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000265347E5B50, 16 bytes long.
 Data: <pl~4e           > 70 6C 7E 34 65 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000265347E6C70, 992 bytes long.
 Data: <P[~4e   &#192;&#250;}4e   > 50 5B 7E 34 65 02 00 00 C0 FA 7D 34 65 02 00 00 
{94} normal block at 0x00000265347DF820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000265347DE380, 16 bytes long.
 Data: <0&#222;|4e           > 30 DE 7C 34 65 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000265347CDE30, 40 bytes long.
 Data: < &#227;}4e    &#248;}4e   > 80 E3 7D 34 65 02 00 00 20 F8 7D 34 65 02 00 00 
{71} normal block at 0x00000265347DD700, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000265347DD6B0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000265347DDF70, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000265347DDFC0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000265347DDDE0, 16 bytes long.
 Data: <P   &#246;           > 50 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000265347DD9D0, 16 bytes long.
 Data: <0   &#246;           > 30 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000265347DDB60, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000265347DE100, 16 bytes long.
 Data: <    &#246;           > 10 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000265347DE010, 16 bytes long.
 Data: <p   &#246;           > 70 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000265347DDF20, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 01 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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