Task 38581537

Name HIF2A_A40_A15_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2753_0
Workunit 31546057
Created 12 Dec 2025, 10:51:32 UTC
Sent 12 Dec 2025, 10:55:28 UTC
Report deadline 17 Dec 2025, 10:55:28 UTC
Received 13 Dec 2025, 2:32:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625186
Run time 5 hours 4 min 45 sec
CPU time 3 hours 56 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,470.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.95 MB
Peak swap size 3.42 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:30:26 (29128): wrapper (7.9.26016): starting
23:30:26 (29128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A15_0.pdb
QB_A40_A15_0.xml
QB_A40_A15_equil.pdb
QB_A40_A15.inpcrd
QB_A40_A15_input.yaml
QB_A40_A15_mdlambda.pdb
QB_A40_A15_min.pdb
QB_A40_A15_npt.pdb
QB_A40_A15.pdb
QB_A40_A15.prmtop
QB_A40_A15_sys.xml
QB_A40_A15_therm.pdb
run.bat
run.sh
23:30:28 (29128): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:30:28 (29128): 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
04:32:37 (29128): C:/Windows/system32/cmd.exe exited; CPU time 14207.640625
04:32:37 (29128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 299492160 bytes.
Dumping objects ->
{3835438} normal block at 0x0000022D6A3A1F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000022D6A3A1D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000022D6A3A1C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835405} normal block at 0x0000022D6A3A1C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000022D6A3A1CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835363} normal block at 0x0000022D6BFCBB80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835352} normal block at 0x0000022D6BFCD050, 85 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) : {3835349} normal block at 0x0000022D6A39A400, 8 bytes long.
 Data: <  &#218;k-   > 00 00 DA 6B 2D 02 00 00 
{3834628} normal block at 0x0000022D6BFCC290, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000022D6A39A3B0, 8 bytes long.
 Data: <0&#190;8j-   > 30 BE 38 6A 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022D6A38ED50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D6A38BAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000022D6A3A23F0, 16 bytes long.
 Data: <H9:j-           > 48 39 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D6A3A2BC0, 16 bytes long.
 Data: < 9:j-           > 20 39 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D6A39E110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000022D6A3A3160, 16 bytes long.
 Data: <&#248;8:j-           > F8 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D6A3A2AD0, 16 bytes long.
 Data: <&#208;8:j-           > D0 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D6A3A2350, 16 bytes long.
 Data: <&#168;8:j-           > A8 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D6A3A2B70, 16 bytes long.
 Data: < 8:j-           > 80 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D6A3A1AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000022D6A3A2A80, 16 bytes long.
 Data: <&#248;&#217;8j-           > F8 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D6A39DF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000022D6A3A28F0, 16 bytes long.
 Data: <&#208;&#217;8j-           > D0 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D6A3A2530, 16 bytes long.
 Data: <&#168;&#217;8j-           > A8 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D6A3A2D50, 16 bytes long.
 Data: < &#217;8j-           > 80 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D6A3A2C60, 16 bytes long.
 Data: <X&#217;8j-           > 58 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D6A3A3110, 16 bytes long.
 Data: <0&#217;8j-           > 30 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D6A3A2850, 16 bytes long.
 Data: < &#217;8j-           > 08 D9 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D6A39E5F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000022D6A3A3020, 16 bytes long.
 Data: <&#224;&#216;8j-           > E0 D8 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D6A38D8E0, 320 bytes long.
 Data: < 0:j-   &#240;&#229;9j-   > 20 30 3A 6A 2D 02 00 00 F0 E5 39 6A 2D 02 00 00 
{270} normal block at 0x0000022D6A3A2A30, 16 bytes long.
 Data: <`8:j-           > 60 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D6A3A3070, 16 bytes long.
 Data: <88:j-           > 38 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D6A39E0B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000022D6A3A2440, 16 bytes long.
 Data: < 8:j-           > 10 38 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D6A39E590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000022D6A3A2940, 16 bytes long.
 Data: <X7:j-           > 58 37 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D6A3A2C10, 16 bytes long.
 Data: <07:j-           > 30 37 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D6A3A22B0, 16 bytes long.
 Data: < 7:j-           > 08 37 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D6A3A25D0, 16 bytes long.
 Data: <&#224;6:j-           > E0 36 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D6A3A2620, 16 bytes long.
 Data: <&#184;6:j-           > B8 36 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D6A3A2300, 16 bytes long.
 Data: < 6:j-           > 90 36 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D6A3A2E40, 16 bytes long.
 Data: <&#224; :j-           > E0 20 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D6A3A20E0, 40 bytes long.
 Data: <@.:j-    &#187;&#252;k-   > 40 2E 3A 6A 2D 02 00 00 80 BB FC 6B 2D 02 00 00 
{256} normal block at 0x0000022D6A3A2B20, 16 bytes long.
 Data: <p6:j-           > 70 36 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D6A3A2260, 16 bytes long.
 Data: <H6:j-           > 48 36 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022D6A39DB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000022D6A3A2580, 16 bytes long.
 Data: < 6:j-           > 20 36 3A 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022D6A3A3620, 992 bytes long.
 Data: < %:j-    &#219;9j-   > 80 25 3A 6A 2D 02 00 00 10 DB 39 6A 2D 02 00 00 
{88} normal block at 0x0000022D6A39E530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000022D6A39AA90, 16 bytes long.
 Data: < &#202;8j-           > 20 CA 38 6A 2D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022D6A38CA20, 40 bytes long.
 Data: < &#170;9j-   0&#229;9j-   > 90 AA 39 6A 2D 02 00 00 30 E5 39 6A 2D 02 00 00 
{65} normal block at 0x0000022D6A39A310, 16 bytes long.
 Data: < &#234; &#208;&#247;           > 80 EA 8D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D6A39B210, 16 bytes long.
 Data: <@&#233; &#208;&#247;           > 40 E9 8D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D6A39AEA0, 16 bytes long.
 Data: <&#248;W&#138;&#208;&#247;           > F8 57 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D6A39AD60, 16 bytes long.
 Data: <&#216;W&#138;&#208;&#247;           > D8 57 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D6A39B260, 16 bytes long.
 Data: <P &#138;&#208;&#247;           > 50 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D6A39AA40, 16 bytes long.
 Data: <0 &#138;&#208;&#247;           > 30 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D6A39A860, 16 bytes long.
 Data: <&#224; &#138;&#208;&#247;           > E0 02 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022D6A39A6D0, 16 bytes long.
 Data: <  &#138;&#208;&#247;           > 10 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022D6A39A9A0, 16 bytes long.
 Data: <p &#138;&#208;&#247;           > 70 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022D6A39B1C0, 16 bytes long.
 Data: < &#192; &#208;&#247;           > 18 C0 88 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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