Task 38581350

Name HIF2A_A13_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0338_0
Workunit 31545875
Created 12 Dec 2025, 10:45:24 UTC
Sent 12 Dec 2025, 10:46:08 UTC
Report deadline 17 Dec 2025, 10:46:08 UTC
Received 13 Dec 2025, 4:16:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637829
Run time 17 hours 27 min 56 sec
CPU time 17 hours 27 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,257.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.01 MB
Peak swap size 18.53 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:50:18 (13684): wrapper (7.9.26016): starting
05:50:18 (13684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A11_0.pdb
QB_A13_A11_0.xml
QB_A13_A11_equil.pdb
QB_A13_A11.inpcrd
QB_A13_A11_input.yaml
QB_A13_A11_mdlambda.pdb
QB_A13_A11_min.pdb
QB_A13_A11_npt.pdb
QB_A13_A11.pdb
QB_A13_A11.prmtop
QB_A13_A11_sys.xml
QB_A13_A11_therm.pdb
run.bat
run.sh
05:50:19 (13684): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:50:19 (13684): 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\48\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\48\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
23:15:26 (13684): C:/Windows/system32/cmd.exe exited; CPU time 62876.109375
23:15:26 (13684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 1035804823 bytes.
Dumping objects ->
{3835554} normal block at 0x000002D04EB57EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002D04EB578D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000002D04EB57E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000002D04EB57E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000002D04EB57A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000002D050A25CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000002D04EBAE580, 139 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) : {3835465} normal block at 0x000002D04EB4EE70, 8 bytes long.
 Data: <  &#177;N&#208;   > 00 00 B1 4E D0 02 00 00 
{3834685} normal block at 0x000002D04EBAEA60, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002D04EB4EDD0, 8 bytes long.
 Data: <&#224;E&#168;P&#208;   > E0 45 A8 50 D0 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002D04EB43200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D04EB41690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002D04EB56BE0, 16 bytes long.
 Data: <&#168;v&#181;N&#208;           > A8 76 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D04EB57220, 16 bytes long.
 Data: < v&#181;N&#208;           > 80 76 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D04EB52190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002D04EB56910, 16 bytes long.
 Data: <Xv&#181;N&#208;           > 58 76 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D04EB569B0, 16 bytes long.
 Data: <0v&#181;N&#208;           > 30 76 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D04EB56B40, 16 bytes long.
 Data: < v&#181;N&#208;           > 08 76 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D04EB567D0, 16 bytes long.
 Data: <&#224;u&#181;N&#208;           > E0 75 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D04EB57BE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002D04EB56C80, 16 bytes long.
 Data: <&#232; &#180;N&#208;           > E8 19 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D04EB52730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002D04EB56780, 16 bytes long.
 Data: <&#192; &#180;N&#208;           > C0 19 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D04EB56B90, 16 bytes long.
 Data: <  &#180;N&#208;           > 98 19 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D04EB56690, 16 bytes long.
 Data: <p &#180;N&#208;           > 70 19 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D04EB570E0, 16 bytes long.
 Data: <H &#180;N&#208;           > 48 19 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D04EB57270, 16 bytes long.
 Data: <  &#180;N&#208;           > 20 19 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D04EB56DC0, 16 bytes long.
 Data: <&#248; &#180;N&#208;           > F8 18 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D04EB526D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002D04EB57090, 16 bytes long.
 Data: <&#208; &#180;N&#208;           > D0 18 B4 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D04EB418D0, 320 bytes long.
 Data: < p&#181;N&#208;   &#208;&&#181;N&#208;   > 90 70 B5 4E D0 02 00 00 D0 26 B5 4E D0 02 00 00 
{272} normal block at 0x000002D04EB568C0, 16 bytes long.
 Data: <&#192;u&#181;N&#208;           > C0 75 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D04EB56550, 16 bytes long.
 Data: < u&#181;N&#208;           > 98 75 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D04EB53090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002D04EB57040, 16 bytes long.
 Data: <pu&#181;N&#208;           > 70 75 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D04EB52670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002D04EB56410, 16 bytes long.
 Data: <&#184;t&#181;N&#208;           > B8 74 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D04EB56730, 16 bytes long.
 Data: < t&#181;N&#208;           > 90 74 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D04EB56870, 16 bytes long.
 Data: <ht&#181;N&#208;           > 68 74 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D04EB56EB0, 16 bytes long.
 Data: <@t&#181;N&#208;           > 40 74 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D04EB56F00, 16 bytes long.
 Data: < t&#181;N&#208;           > 18 74 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D04EB56820, 16 bytes long.
 Data: <&#240;s&#181;N&#208;           > F0 73 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D04EB566E0, 16 bytes long.
 Data: <p&#210;&#179;N&#208;           > 70 D2 B3 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D04EB3D270, 40 bytes long.
 Data: <&#224;f&#181;N&#208;   &#176;\&#162;P&#208;   > E0 66 B5 4E D0 02 00 00 B0 5C A2 50 D0 02 00 00 
{258} normal block at 0x000002D04EB56D70, 16 bytes long.
 Data: <&#208;s&#181;N&#208;           > D0 73 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D04EB56E60, 16 bytes long.
 Data: <&#168;s&#181;N&#208;           > A8 73 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D04EB52610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002D04EB56640, 16 bytes long.
 Data: < s&#181;N&#208;           > 80 73 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D04EB57380, 992 bytes long.
 Data: <@f&#181;N&#208;    &&#181;N&#208;   > 40 66 B5 4E D0 02 00 00 10 26 B5 4E D0 02 00 00 
{90} normal block at 0x000002D04EB52370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002D04EB4F460, 16 bytes long.
 Data: <&#160; &#181;N&#208;           > A0 20 B5 4E D0 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002D04EB520A0, 40 bytes long.
 Data: <`&#244;&#180;N&#208;   p#&#181;N&#208;   > 60 F4 B4 4E D0 02 00 00 70 23 B5 4E D0 02 00 00 
{67} normal block at 0x000002D04EB4F640, 16 bytes long.
 Data: < &#234;&#142;&#251;&#246;           > 80 EA 8E FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D04EB4F230, 16 bytes long.
 Data: <@&#233;&#142;&#251;&#246;           > 40 E9 8E FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D04EB4F820, 16 bytes long.
 Data: <&#248;W&#139;&#251;&#246;           > F8 57 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D04EB4F730, 16 bytes long.
 Data: <&#216;W&#139;&#251;&#246;           > D8 57 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D04EB4ED80, 16 bytes long.
 Data: <P &#139;&#251;&#246;           > 50 04 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D04EB4F910, 16 bytes long.
 Data: <0 &#139;&#251;&#246;           > 30 04 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D04EB4EA10, 16 bytes long.
 Data: <&#224; &#139;&#251;&#246;           > E0 02 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D04EB4EEC0, 16 bytes long.
 Data: <  &#139;&#251;&#246;           > 10 04 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D04EB4F140, 16 bytes long.
 Data: <p &#139;&#251;&#246;           > 70 04 8B FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D04EB4E9C0, 16 bytes long.
 Data: < &#192;&#137;&#251;&#246;           > 18 C0 89 FB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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