Task 38582501

Name HIF2A_A33_A12_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND3281_0
Workunit 31546808
Created 13 Dec 2025, 6:14:53 UTC
Sent 13 Dec 2025, 6:14:57 UTC
Report deadline 18 Dec 2025, 6:14:57 UTC
Received 13 Dec 2025, 13:51:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602122
Run time 7 hours 33 min 6 sec
CPU time 7 hours 20 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,223.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.18 MB
Peak swap size 7.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:17:13 (31364): wrapper (7.9.26016): starting
01:17:13 (31364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12_equil.pdb
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12_mdlambda.pdb
QB_A33_A12_min.pdb
QB_A33_A12_npt.pdb
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
QB_A33_A12_therm.pdb
run.bat
run.sh
01:17:14 (31364): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:14 (31364): 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
08:49:20 (31364): C:/Windows/system32/cmd.exe exited; CPU time 26429.921875
08:49:20 (31364): 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: 511349791 bytes.
Dumping objects ->
{3835514} normal block at 0x0000023F86B455F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000023F86B45580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000023F86B45510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x0000023F86B453C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000023F86B45350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x0000023F888C52A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x0000023F888DFCB0, 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) : {3835425} normal block at 0x0000023F86B3DD80, 8 bytes long.
 Data: <   &#135;?   > 00 00 01 87 3F 02 00 00 
{3834678} normal block at 0x0000023F888DFAA0, 102 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 0x0000023F86B3E550, 8 bytes long.
 Data: <&#208;&#204;&#182;&#134;?   > D0 CC B6 86 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023F86B31AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023F86B32680, 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 0x0000023F86B46850, 16 bytes long.
 Data: <&#216;q&#180;&#134;?           > D8 71 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F86B46710, 16 bytes long.
 Data: <&#176;q&#180;&#134;?           > B0 71 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023F86B40A30, 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 0x0000023F86B46670, 16 bytes long.
 Data: < q&#180;&#134;?           > 88 71 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023F86B46D00, 16 bytes long.
 Data: <`q&#180;&#134;?           > 60 71 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F86B46030, 16 bytes long.
 Data: <8q&#180;&#134;?           > 38 71 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023F86B46B20, 16 bytes long.
 Data: < q&#180;&#134;?           > 10 71 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023F86B45660, 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 0x0000023F86B46A30, 16 bytes long.
 Data: <&#200;&#246;&#178;&#134;?           > C8 F6 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023F86B3FE30, 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 0x0000023F86B45F40, 16 bytes long.
 Data: <&#160;&#246;&#178;&#134;?           > A0 F6 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F86B46440, 16 bytes long.
 Data: <x&#246;&#178;&#134;?           > 78 F6 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F86B45FE0, 16 bytes long.
 Data: <P&#246;&#178;&#134;?           > 50 F6 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023F86B46DF0, 16 bytes long.
 Data: <(&#246;&#178;&#134;?           > 28 F6 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F86B46620, 16 bytes long.
 Data: < &#246;&#178;&#134;?           > 00 F6 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F86B46350, 16 bytes long.
 Data: <&#216;&#245;&#178;&#134;?           > D8 F5 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023F86B40A90, 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 0x0000023F86B465D0, 16 bytes long.
 Data: <&#176;&#245;&#178;&#134;?           > B0 F5 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023F86B2F5B0, 320 bytes long.
 Data: <&#208;e&#180;&#134;?     &#180;&#134;?   > D0 65 B4 86 3F 02 00 00 90 0A B4 86 3F 02 00 00 
{272} normal block at 0x0000023F86B466C0, 16 bytes long.
 Data: <&#240;p&#180;&#134;?           > F0 70 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023F86B46170, 16 bytes long.
 Data: <&#200;p&#180;&#134;?           > C8 70 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023F86B402B0, 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 0x0000023F86B46CB0, 16 bytes long.
 Data: <&#160;p&#180;&#134;?           > A0 70 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023F86B40490, 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 0x0000023F86B46B70, 16 bytes long.
 Data: <&#232;o&#180;&#134;?           > E8 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F86B468A0, 16 bytes long.
 Data: <&#192;o&#180;&#134;?           > C0 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023F86B46C10, 16 bytes long.
 Data: < o&#180;&#134;?           > 98 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023F86B46260, 16 bytes long.
 Data: <po&#180;&#134;?           > 70 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F86B46DA0, 16 bytes long.
 Data: <Ho&#180;&#134;?           > 48 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023F86B45F90, 16 bytes long.
 Data: < o&#180;&#134;?           > 20 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F86B46580, 16 bytes long.
 Data: <0T&#180;&#134;?           > 30 54 B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023F86B45430, 40 bytes long.
 Data: < e&#180;&#134;?   &#160;R&#140; ?   > 80 65 B4 86 3F 02 00 00 A0 52 8C 88 3F 02 00 00 
{258} normal block at 0x0000023F86B462B0, 16 bytes long.
 Data: < o&#180;&#134;?           > 00 6F B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023F86B46300, 16 bytes long.
 Data: <&#216;n&#180;&#134;?           > D8 6E B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023F86B3FDD0, 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 0x0000023F86B46940, 16 bytes long.
 Data: <&#176;n&#180;&#134;?           > B0 6E B4 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023F86B46EB0, 992 bytes long.
 Data: <@i&#180;&#134;?   &#208;&#253;&#179;&#134;?   > 40 69 B4 86 3F 02 00 00 D0 FD B3 86 3F 02 00 00 
{90} normal block at 0x0000023F86B401F0, 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 0x0000023F86B3E5A0, 16 bytes long.
 Data: <`&#215;&#178;&#134;?           > 60 D7 B2 86 3F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023F86B2D760, 40 bytes long.
 Data: <&#160;&#229;&#179;&#134;?   &#240; &#180;&#134;?   > A0 E5 B3 86 3F 02 00 00 F0 01 B4 86 3F 02 00 00 
{67} normal block at 0x0000023F86B3DA10, 16 bytes long.
 Data: < &#234; F&#247;           > 80 EA 19 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023F86B3DEC0, 16 bytes long.
 Data: <@&#233; F&#247;           > 40 E9 19 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F86B3DD30, 16 bytes long.
 Data: <&#248;W F&#247;           > F8 57 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F86B3E4B0, 16 bytes long.
 Data: <&#216;W F&#247;           > D8 57 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F86B3DFB0, 16 bytes long.
 Data: <P  F&#247;           > 50 04 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F86B3DCE0, 16 bytes long.
 Data: <0  F&#247;           > 30 04 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023F86B3D880, 16 bytes long.
 Data: <&#224;  F&#247;           > E0 02 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023F86B3DF10, 16 bytes long.
 Data: <   F&#247;           > 10 04 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023F86B3E3C0, 16 bytes long.
 Data: <p  F&#247;           > 70 04 16 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023F86B3DC40, 16 bytes long.
 Data: < &#192; F&#247;           > 18 C0 14 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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