Task 38582007

Name HIF2A_A08_A36_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0237_0
Workunit 31546382
Created 12 Dec 2025, 19:01:16 UTC
Sent 12 Dec 2025, 19:01:19 UTC
Report deadline 17 Dec 2025, 19:01:19 UTC
Received 13 Dec 2025, 9:20:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 59 min 41 sec
CPU time 1 hours 58 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.10 MB
Peak swap size 6.54 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:20:18 (46896): wrapper (7.9.26016): starting
23:20:18 (46896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
23:20:19 (46896): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:20:19 (46896): 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\3\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\3\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
01:19:25 (46896): C:/Windows/system32/cmd.exe exited; CPU time 7086.984375
01:19:25 (46896): 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: 189024887 bytes.
Dumping objects ->
{3835621} normal block at 0x00000228A5ADA540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x00000228A3F16F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x00000228A3F16F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x00000228A3F16EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x00000228A3F16E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x00000228A5A8CAD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x00000228A5AA0A00, 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) : {3835532} normal block at 0x00000228A3F0E0E0, 8 bytes long.
 Data: <  *&#164;(   > 00 00 2A A4 28 02 00 00 
{3834725} normal block at 0x00000228A5AA03D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000228A3F0DF00, 8 bytes long.
 Data: <P&#142;&#173;&#165;(   > 50 8E AD A5 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000228A3F02A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000228A3EFF730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000228A3F174A0, 16 bytes long.
 Data: <x&#131;&#241;&#163;(           > 78 83 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000228A3F17900, 16 bytes long.
 Data: <P&#131;&#241;&#163;(           > 50 83 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000228A3F0FA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000228A3F17F90, 16 bytes long.
 Data: <(&#131;&#241;&#163;(           > 28 83 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000228A3F173B0, 16 bytes long.
 Data: < &#131;&#241;&#163;(           > 00 83 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000228A3F17310, 16 bytes long.
 Data: <&#216;&#130;&#241;&#163;(           > D8 82 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228A3F17EF0, 16 bytes long.
 Data: <&#176;&#130;&#241;&#163;(           > B0 82 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000228A3F16DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000228A3F17EA0, 16 bytes long.
 Data: <h&#244;&#239;&#163;(           > 68 F4 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000228A3F10320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000228A3F17A40, 16 bytes long.
 Data: <@&#244;&#239;&#163;(           > 40 F4 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000228A3F17C70, 16 bytes long.
 Data: < &#244;&#239;&#163;(           > 18 F4 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000228A3F17CC0, 16 bytes long.
 Data: <&#240;&#243;&#239;&#163;(           > F0 F3 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000228A3F17C20, 16 bytes long.
 Data: <&#200;&#243;&#239;&#163;(           > C8 F3 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000228A3F17810, 16 bytes long.
 Data: <&#160;&#243;&#239;&#163;(           > A0 F3 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000228A3F172C0, 16 bytes long.
 Data: <x&#243;&#239;&#163;(           > 78 F3 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228A3F108C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000228A3F17E50, 16 bytes long.
 Data: <P&#243;&#239;&#163;(           > 50 F3 EF A3 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228A3EFF350, 320 bytes long.
 Data: <P~&#241;&#163;(   &#192; &#241;&#163;(   > 50 7E F1 A3 28 02 00 00 C0 08 F1 A3 28 02 00 00 
{279} normal block at 0x00000228A3F17400, 16 bytes long.
 Data: < &#130;&#241;&#163;(           > 90 82 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228A3F17130, 16 bytes long.
 Data: <h&#130;&#241;&#163;(           > 68 82 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000228A3F0FCC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000228A3F17D60, 16 bytes long.
 Data: <@&#130;&#241;&#163;(           > 40 82 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000228A3F10020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000228A3F179F0, 16 bytes long.
 Data: <  &#241;&#163;(           > 88 81 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228A3F17450, 16 bytes long.
 Data: <` &#241;&#163;(           > 60 81 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000228A3F177C0, 16 bytes long.
 Data: <8 &#241;&#163;(           > 38 81 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000228A3F176D0, 16 bytes long.
 Data: <  &#241;&#163;(           > 10 81 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000228A3F17950, 16 bytes long.
 Data: <&#232; &#241;&#163;(           > E8 80 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000228A3F17BD0, 16 bytes long.
 Data: <&#192; &#241;&#163;(           > C0 80 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228A3F17B80, 16 bytes long.
 Data: <`i&#241;&#163;(           > 60 69 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228A3F16960, 40 bytes long.
 Data: < {&#241;&#163;(   &#208;&#202;&#168;&#165;(   > 80 7B F1 A3 28 02 00 00 D0 CA A8 A5 28 02 00 00 
{265} normal block at 0x00000228A3F17DB0, 16 bytes long.
 Data: <&#160; &#241;&#163;(           > A0 80 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228A3F17F40, 16 bytes long.
 Data: <x &#241;&#163;(           > 78 80 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000228A3F10860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000228A3F17680, 16 bytes long.
 Data: <P &#241;&#163;(           > 50 80 F1 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000228A3F18050, 992 bytes long.
 Data: < v&#241;&#163;(   ` &#241;&#163;(   > 80 76 F1 A3 28 02 00 00 60 08 F1 A3 28 02 00 00 
{97} normal block at 0x00000228A3F10200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000228A3F0D910, 16 bytes long.
 Data: <0,&#240;&#163;(           > 30 2C F0 A3 28 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000228A3F02C30, 40 bytes long.
 Data: < &#217;&#240;&#163;(     &#241;&#163;(   > 10 D9 F0 A3 28 02 00 00 00 02 F1 A3 28 02 00 00 
{74} normal block at 0x00000228A3F0DA00, 16 bytes long.
 Data: < &#234; F&#246;           > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000228A3F0E400, 16 bytes long.
 Data: <@&#233; F&#246;           > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000228A3F0DCD0, 16 bytes long.
 Data: <&#248;W F&#246;           > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000228A3F0E090, 16 bytes long.
 Data: <&#216;W F&#246;           > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000228A3F0DAF0, 16 bytes long.
 Data: <P  F&#246;           > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000228A3F0DEB0, 16 bytes long.
 Data: <0  F&#246;           > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000228A3F0DD70, 16 bytes long.
 Data: <&#224;  F&#246;           > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228A3F0DFF0, 16 bytes long.
 Data: <   F&#246;           > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228A3F0E220, 16 bytes long.
 Data: <p  F&#246;           > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228A3F0D820, 16 bytes long.
 Data: < &#192; F&#246;           > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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