Task 38583108

Name HIF2A_A33_A12_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9298_0
Workunit 31547301
Created 13 Dec 2025, 19:37:01 UTC
Sent 13 Dec 2025, 19:37:02 UTC
Report deadline 18 Dec 2025, 19:37:02 UTC
Received 14 Dec 2025, 10:33:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648095
Run time 5 hours 41 min 39 sec
CPU time 3 hours 36 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 443.53 MB
Peak swap size 6.53 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:30:14 (6132): wrapper (7.9.26016): starting
22:30:14 (6132): 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
22:30:15 (6132): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:30:15 (6132): 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\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 'C:\ProgramData\BOINC\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.
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
04:10:38 (6132): C:/Windows/system32/cmd.exe exited; CPU time 12979.796875
04:10:38 (6132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 284927895 bytes.
Dumping objects ->
{3835566} normal block at 0x000001D9EE4B6310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001D9EE4B6380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001D9EE4B6230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001D9EE4B6150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001D9EE4B5E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001D9F0097440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001D9EE49FF50, 235 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) : {3835477} normal block at 0x000001D9EE4AD970, 8 bytes long.
 Data: <  &#131;&#238;&#217;   > 00 00 83 EE D9 01 00 00 
{3834701} normal block at 0x000001D9EE49BCB0, 235 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 0x000001D9EE4AD920, 8 bytes long.
 Data: <0&#211;I&#238;&#217;   > 30 D3 49 EE D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D9EE4A0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9EE4A2080, 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 0x000001D9EE4B5340, 16 bytes long.
 Data: < \K&#238;&#217;           > 18 5C 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9EE4B4760, 16 bytes long.
 Data: <&#240;[K&#238;&#217;           > F0 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9EE4B0310, 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 0x000001D9EE4B4AD0, 16 bytes long.
 Data: <&#200;[K&#238;&#217;           > C8 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9EE4B4EE0, 16 bytes long.
 Data: <&#160;[K&#238;&#217;           > A0 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9EE4B4940, 16 bytes long.
 Data: <x[K&#238;&#217;           > 78 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9EE4B52F0, 16 bytes long.
 Data: <P[K&#238;&#217;           > 50 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9EE4B61C0, 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 0x000001D9EE4B45D0, 16 bytes long.
 Data: <h J&#238;&#217;           > 68 03 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9EE4B0C10, 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 0x000001D9EE4B4B70, 16 bytes long.
 Data: <@ J&#238;&#217;           > 40 03 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9EE4B5430, 16 bytes long.
 Data: <  J&#238;&#217;           > 18 03 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9EE4B48F0, 16 bytes long.
 Data: <&#240; J&#238;&#217;           > F0 02 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9EE4B52A0, 16 bytes long.
 Data: <&#200; J&#238;&#217;           > C8 02 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9EE4B4710, 16 bytes long.
 Data: <&#160; J&#238;&#217;           > A0 02 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9EE4B53E0, 16 bytes long.
 Data: <x J&#238;&#217;           > 78 02 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9EE4B0EB0, 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 0x000001D9EE4B5390, 16 bytes long.
 Data: <P J&#238;&#217;           > 50 02 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9EE4A0250, 320 bytes long.
 Data: < SK&#238;&#217;   &#176; K&#238;&#217;   > 90 53 4B EE D9 01 00 00 B0 0E 4B EE D9 01 00 00 
{272} normal block at 0x000001D9EE4B4A80, 16 bytes long.
 Data: <0[K&#238;&#217;           > 30 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9EE4B4CB0, 16 bytes long.
 Data: < [K&#238;&#217;           > 08 5B 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9EE4B0AF0, 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 0x000001D9EE4B4850, 16 bytes long.
 Data: <&#224;ZK&#238;&#217;           > E0 5A 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9EE4B04F0, 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 0x000001D9EE4B4C60, 16 bytes long.
 Data: <(ZK&#238;&#217;           > 28 5A 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9EE4B5480, 16 bytes long.
 Data: < ZK&#238;&#217;           > 00 5A 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9EE4B5200, 16 bytes long.
 Data: <&#216;YK&#238;&#217;           > D8 59 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9EE4B49E0, 16 bytes long.
 Data: <&#176;YK&#238;&#217;           > B0 59 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9EE4B47B0, 16 bytes long.
 Data: < YK&#238;&#217;           > 88 59 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9EE4B4C10, 16 bytes long.
 Data: <`YK&#238;&#217;           > 60 59 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9EE4B4A30, 16 bytes long.
 Data: <&#176;^K&#238;&#217;           > B0 5E 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9EE4B5EB0, 40 bytes long.
 Data: <0JK&#238;&#217;   @t	&#240;&#217;   > 30 4A 4B EE D9 01 00 00 40 74 09 F0 D9 01 00 00 
{258} normal block at 0x000001D9EE4B4FD0, 16 bytes long.
 Data: <@YK&#238;&#217;           > 40 59 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9EE4B48A0, 16 bytes long.
 Data: < YK&#238;&#217;           > 18 59 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D9EE4B0DF0, 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 0x000001D9EE4B50C0, 16 bytes long.
 Data: <&#240;XK&#238;&#217;           > F0 58 4B EE D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D9EE4B58F0, 992 bytes long.
 Data: <&#192;PK&#238;&#217;   &#240; K&#238;&#217;   > C0 50 4B EE D9 01 00 00 F0 0D 4B EE D9 01 00 00 
{90} normal block at 0x000001D9EE4B0A90, 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 0x000001D9EE4AD420, 16 bytes long.
 Data: <`QJ&#238;&#217;           > 60 51 4A EE D9 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D9EE4A5160, 40 bytes long.
 Data: < &#212;J&#238;&#217;     K&#238;&#217;   > 20 D4 4A EE D9 01 00 00 90 0A 4B EE D9 01 00 00 
{67} normal block at 0x000001D9EE4AD0B0, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9EE4AD5B0, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9EE4AD240, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9EE4AD6F0, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9EE4ACC50, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9EE4ACCA0, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9EE4AD010, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9EE4AD740, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9EE4AD8D0, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D9EE4AD6A0, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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