Task 38583159

Name HIF2A_A24_A13_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5352_0
Workunit 31547340
Created 13 Dec 2025, 21:03:23 UTC
Sent 13 Dec 2025, 21:03:35 UTC
Report deadline 18 Dec 2025, 21:03:35 UTC
Received 14 Dec 2025, 15:03:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 2 hours 59 min 8 sec
CPU time 2 hours 57 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.95 MB
Peak swap size 9.55 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:03:23 (31176): wrapper (7.9.26016): starting
21:03:23 (31176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
21:03:24 (31176): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:03:24 (31176): 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\slots\4\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\slots\4\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
00:00:46 (31176): C:/Windows/system32/cmd.exe exited; CPU time 10631.828125
00:00:46 (31176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 212034079 bytes.
Dumping objects ->
{3835582} normal block at 0x000002AA80D35970, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000002AA82EAFB40, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000002AA82EAFAE0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000002AA82EB0EC0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000002AA82EB06E0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000002AA80D35820, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000002AA80D9A7F0, 140 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) : {3835493} normal block at 0x000002AA80D2E2C0, 8 bytes long.
 Data: <  &#208; &#170;   > 00 00 D0 80 AA 02 00 00 
{3834771} normal block at 0x000002AA80D9AE70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000002AA80D2E090, 8 bytes long.
 Data: < &#223;&#209; &#170;   > E0 DF D1 80 AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002AA80D21AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002AA80D22B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002AA80D36120, 16 bytes long.
 Data: < t&#211; &#170;           > 08 74 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002AA80D36850, 16 bytes long.
 Data: < s&#211; &#170;           > E0 73 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AA80D30200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002AA80D365D0, 16 bytes long.
 Data: <&#184;s&#211; &#170;           > B8 73 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AA80D36580, 16 bytes long.
 Data: < s&#211; &#170;           > 90 73 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AA80D36E40, 16 bytes long.
 Data: <hs&#211; &#170;           > 68 73 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA80D36B70, 16 bytes long.
 Data: <@s&#211; &#170;           > 40 73 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AA80D35580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002AA80D362B0, 16 bytes long.
 Data: <&#216; &#211; &#170;           > D8 19 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AA80D301A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002AA80D36D00, 16 bytes long.
 Data: <&#176; &#211; &#170;           > B0 19 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AA80D36530, 16 bytes long.
 Data: <  &#211; &#170;           > 88 19 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AA80D36800, 16 bytes long.
 Data: <` &#211; &#170;           > 60 19 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AA80D36490, 16 bytes long.
 Data: <8 &#211; &#170;           > 38 19 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AA80D37070, 16 bytes long.
 Data: <  &#211; &#170;           > 10 19 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AA80D36760, 16 bytes long.
 Data: <  &#211; &#170;           > E8 18 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA80D30020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002AA80D37020, 16 bytes long.
 Data: <&#192; &#211; &#170;           > C0 18 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AA80D318C0, 320 bytes long.
 Data: < p&#211; &#170;     &#211; &#170;   > 20 70 D3 80 AA 02 00 00 20 00 D3 80 AA 02 00 00 
{280} normal block at 0x000002AA80D36F80, 16 bytes long.
 Data: < s&#211; &#170;           > 20 73 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA80D368A0, 16 bytes long.
 Data: < r&#211; &#170;           > F8 72 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AA80D30320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002AA80D36DF0, 16 bytes long.
 Data: <&#208;r&#211; &#170;           > D0 72 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AA80D2FFC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002AA80D36F30, 16 bytes long.
 Data: < r&#211; &#170;           > 18 72 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA80D363A0, 16 bytes long.
 Data: < q&#211; &#170;           > F0 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AA80D36710, 16 bytes long.
 Data: <&#200;q&#211; &#170;           > C8 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AA80D366C0, 16 bytes long.
 Data: < q&#211; &#170;           > A0 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AA80D36440, 16 bytes long.
 Data: <xq&#211; &#170;           > 78 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AA80D364E0, 16 bytes long.
 Data: <Pq&#211; &#170;           > 50 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA80D363F0, 16 bytes long.
 Data: <&#192;Z&#211; &#170;           > C0 5A D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA80D35AC0, 40 bytes long.
 Data: < c&#211; &#170;    X&#211; &#170;   > F0 63 D3 80 AA 02 00 00 20 58 D3 80 AA 02 00 00 
{266} normal block at 0x000002AA80D36670, 16 bytes long.
 Data: <0q&#211; &#170;           > 30 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AA80D36A80, 16 bytes long.
 Data: < q&#211; &#170;           > 08 71 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AA80D2FD80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002AA80D367B0, 16 bytes long.
 Data: < p&#211; &#170;           > E0 70 D3 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AA80D370E0, 992 bytes long.
 Data: <&#176;g&#211; &#170;     &#210; &#170;   > B0 67 D3 80 AA 02 00 00 80 FD D2 80 AA 02 00 00 
{98} normal block at 0x000002AA80D2FF60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002AA80D2DF50, 16 bytes long.
 Data: < &#201;&#209; &#170;           > A0 C9 D1 80 AA 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002AA80D1C9A0, 40 bytes long.
 Data: <P&#223;&#210; &#170;   ` &#210; &#170;   > 50 DF D2 80 AA 02 00 00 60 FF D2 80 AA 02 00 00 
{73} normal block at 0x000002AA80D2DE60, 16 bytes long.
 Data: <  Sg            > 80 EA 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002AA80D2E6D0, 16 bytes long.
 Data: <@ Sg            > 40 E9 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AA80D2E310, 16 bytes long.
 Data: < WPg            > F8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AA80D2DE10, 16 bytes long.
 Data: <&#216;WPg            > D8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AA80D2E540, 16 bytes long.
 Data: <P Pg            > 50 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AA80D2E180, 16 bytes long.
 Data: <0 Pg            > 30 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AA80D2DAF0, 16 bytes long.
 Data: <  Pg            > E0 02 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AA80D2D960, 16 bytes long.
 Data: <  Pg            > 10 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AA80D2DBE0, 16 bytes long.
 Data: <p Pg            > 70 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AA80D2E7C0, 16 bytes long.
 Data: < &#192;Ng            > 18 C0 4E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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