Task 38582887

Name HIF2A_A29_A22_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0250_0
Workunit 31547121
Created 13 Dec 2025, 14:08:04 UTC
Sent 13 Dec 2025, 14:08:08 UTC
Report deadline 18 Dec 2025, 14:08:08 UTC
Received 14 Dec 2025, 5:33:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 2 hours 59 min 24 sec
CPU time 2 hours 57 min 52 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 502.78 MB
Peak swap size 9.54 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:33:33 (26680): wrapper (7.9.26016): starting
11:33:33 (26680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
11:33:34 (26680): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:33:34 (26680): 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
14:31:04 (26680): C:/Windows/system32/cmd.exe exited; CPU time 10672.703125
14:31:04 (26680): 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: 231215159 bytes.
Dumping objects ->
{3835582} normal block at 0x000002671F845800, 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 0x00000267219B6F30, 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 0x00000267219B6930, 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 0x00000267219B6FF0, 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 0x00000267219B5D90, 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 0x000002671F845640, 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 0x000002671F8AA9C0, 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 0x000002671F83E280, 8 bytes long.
 Data: <  y g   > 00 00 79 1F 67 02 00 00 
{3834771} normal block at 0x000002671F8AAC30, 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 0x000002671F83D920, 8 bytes long.
 Data: <P F!g   > 50 EB 46 21 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002671F830C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002671F8324D0, 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 0x000002671F846450, 16 bytes long.
 Data: <xs  g           > 78 73 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002671F8461D0, 16 bytes long.
 Data: <Ps  g           > 50 73 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002671F83FF90, 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 0x000002671F846310, 16 bytes long.
 Data: <(s  g           > 28 73 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002671F846FE0, 16 bytes long.
 Data: < s  g           > 00 73 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002671F8464A0, 16 bytes long.
 Data: <&#216;r  g           > D8 72 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002671F846B80, 16 bytes long.
 Data: <&#176;r  g           > B0 72 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002671F845950, 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 0x000002671F846630, 16 bytes long.
 Data: <h   g           > 68 1E 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002671F840890, 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 0x000002671F846860, 16 bytes long.
 Data: <@   g           > 40 1E 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002671F846B30, 16 bytes long.
 Data: <    g           > 18 1E 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002671F846720, 16 bytes long.
 Data: <    g           > F0 1D 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002671F846400, 16 bytes long.
 Data: <&#200;   g           > C8 1D 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002671F846810, 16 bytes long.
 Data: <    g           > A0 1D 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002671F846130, 16 bytes long.
 Data: <x   g           > 78 1D 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002671F83FC90, 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 0x000002671F846180, 16 bytes long.
 Data: <P   g           > 50 1D 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002671F831D50, 320 bytes long.
 Data: < a  g       g   > 80 61 84 1F 67 02 00 00 90 FC 83 1F 67 02 00 00 
{280} normal block at 0x000002671F846E50, 16 bytes long.
 Data: < r  g           > 90 72 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002671F846D10, 16 bytes long.
 Data: <hr  g           > 68 72 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002671F8406B0, 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 0x000002671F846BD0, 16 bytes long.
 Data: <@r  g           > 40 72 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002671F840350, 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 0x000002671F846CC0, 16 bytes long.
 Data: < q  g           > 88 71 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002671F8469F0, 16 bytes long.
 Data: <`q  g           > 60 71 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002671F846770, 16 bytes long.
 Data: <8q  g           > 38 71 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002671F846D60, 16 bytes long.
 Data: < q  g           > 10 71 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002671F846E00, 16 bytes long.
 Data: < p  g           > E8 70 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002671F846C20, 16 bytes long.
 Data: <&#192;p  g           > C0 70 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002671F846090, 16 bytes long.
 Data: <&#176;V  g           > B0 56 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002671F8456B0, 40 bytes long.
 Data: < `  g   @V  g   > 90 60 84 1F 67 02 00 00 40 56 84 1F 67 02 00 00 
{266} normal block at 0x000002671F8466D0, 16 bytes long.
 Data: < p  g           > A0 70 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002671F846F90, 16 bytes long.
 Data: <xp  g           > 78 70 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002671F840710, 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 0x000002671F846DB0, 16 bytes long.
 Data: <Pp  g           > 50 70 84 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002671F847050, 992 bytes long.
 Data: <&#176;m  g       g   > B0 6D 84 1F 67 02 00 00 10 07 84 1F 67 02 00 00 
{98} normal block at 0x000002671F8408F0, 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 0x000002671F83DFB0, 16 bytes long.
 Data: <    g           > E0 1C 83 1F 67 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002671F831CE0, 40 bytes long.
 Data: <&#176;&#223;  g       g   > B0 DF 83 1F 67 02 00 00 F0 08 84 1F 67 02 00 00 
{73} normal block at 0x000002671F83E0A0, 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 0x000002671F83E4B0, 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 0x000002671F83E140, 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 0x000002671F83DF10, 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 0x000002671F83E500, 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 0x000002671F83E550, 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 0x000002671F83E410, 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 0x000002671F83DB50, 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 0x000002671F83D880, 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 0x000002671F83DDD0, 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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