Task 38619153

Name hif2a_A04_A15_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND7698_0
Workunit 31570551
Created 18 Apr 2026, 19:14:40 UTC
Sent 18 Apr 2026, 19:14:45 UTC
Report deadline 23 Apr 2026, 19:14:45 UTC
Received 18 Apr 2026, 23:28:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 18 min 8 sec
CPU time 2 hours 15 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.79 MB
Peak swap size 6.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:10:27 (48108): wrapper (7.9.26016): starting
14:10:27 (48108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
14:10:28 (48108): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:28 (48108): 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
16:27:49 (48108): C:/Windows/system32/cmd.exe exited; CPU time 8125.500000
16:27:49 (48108): 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: 213904371 bytes.
Dumping objects ->
{3835628} normal block at 0x000002836449E460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x00000283628A5A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000283628A58C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x00000283628A5850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x00000283628A5D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x00000283644E56A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000283644FFA80, 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) : {3835539} normal block at 0x000002836289E600, 8 bytes long.
 Data: <  &#200;b&#131;   > 00 00 C8 62 83 02 00 00 
{3834728} normal block at 0x00000283644FF9D0, 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 0x000002836289DA70, 8 bytes long.
 Data: <@LWd&#131;   > 40 4C 57 64 83 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000283628929F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002836288FC80, 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 0x00000283628A71E0, 16 bytes long.
 Data: <hv&#138;b&#131;           > 68 76 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000283628A72D0, 16 bytes long.
 Data: <@v&#138;b&#131;           > 40 76 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000283628A04F0, 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 0x00000283628A6A60, 16 bytes long.
 Data: < v&#138;b&#131;           > 18 76 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000283628A6A10, 16 bytes long.
 Data: <&#240;u&#138;b&#131;           > F0 75 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000283628A68D0, 16 bytes long.
 Data: <&#200;u&#138;b&#131;           > C8 75 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000283628A67E0, 16 bytes long.
 Data: <&#160;u&#138;b&#131;           > A0 75 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000283628A5930, 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 0x00000283628A7230, 16 bytes long.
 Data: <x &#137;b&#131;           > 78 1D 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000283628A0AF0, 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 0x00000283628A6740, 16 bytes long.
 Data: <P &#137;b&#131;           > 50 1D 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000283628A7190, 16 bytes long.
 Data: <( &#137;b&#131;           > 28 1D 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000283628A66F0, 16 bytes long.
 Data: <  &#137;b&#131;           > 00 1D 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000283628A6F10, 16 bytes long.
 Data: <&#216; &#137;b&#131;           > D8 1C 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000283628A6C40, 16 bytes long.
 Data: <&#176; &#137;b&#131;           > B0 1C 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000283628A6790, 16 bytes long.
 Data: <  &#137;b&#131;           > 88 1C 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000283628A0A30, 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 0x00000283628A6880, 16 bytes long.
 Data: <` &#137;b&#131;           > 60 1C 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028362891C60, 320 bytes long.
 Data: < h&#138;b&#131;   0 &#138;b&#131;   > 80 68 8A 62 83 02 00 00 30 0A 8A 62 83 02 00 00 
{279} normal block at 0x00000283628A6830, 16 bytes long.
 Data: < u&#138;b&#131;           > 80 75 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000283628A70F0, 16 bytes long.
 Data: <Xu&#138;b&#131;           > 58 75 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000283628A0310, 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 0x00000283628A6EC0, 16 bytes long.
 Data: <0u&#138;b&#131;           > 30 75 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000283628A0B50, 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 0x00000283628A69C0, 16 bytes long.
 Data: <xt&#138;b&#131;           > 78 74 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000283628A6420, 16 bytes long.
 Data: <Pt&#138;b&#131;           > 50 74 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000283628A6BA0, 16 bytes long.
 Data: <(t&#138;b&#131;           > 28 74 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000283628A6CE0, 16 bytes long.
 Data: < t&#138;b&#131;           > 00 74 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000283628A6B50, 16 bytes long.
 Data: <&#216;s&#138;b&#131;           > D8 73 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000283628A6650, 16 bytes long.
 Data: <&#176;s&#138;b&#131;           > B0 73 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000283628A6DD0, 16 bytes long.
 Data: < Z&#138;b&#131;           > 80 5A 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000283628A5A80, 40 bytes long.
 Data: <&#208;m&#138;b&#131;   &#160;VNd&#131;   > D0 6D 8A 62 83 02 00 00 A0 56 4E 64 83 02 00 00 
{265} normal block at 0x00000283628A63D0, 16 bytes long.
 Data: < s&#138;b&#131;           > 90 73 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000283628A6E20, 16 bytes long.
 Data: <hs&#138;b&#131;           > 68 73 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000283628A0610, 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 0x00000283628A65B0, 16 bytes long.
 Data: <@s&#138;b&#131;           > 40 73 8A 62 83 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000283628A7340, 992 bytes long.
 Data: <&#176;e&#138;b&#131;     &#138;b&#131;   > B0 65 8A 62 83 02 00 00 10 06 8A 62 83 02 00 00 
{97} normal block at 0x00000283628A09D0, 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 0x000002836289E470, 16 bytes long.
 Data: <0	&#137;b&#131;           > 30 09 89 62 83 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028362890930, 40 bytes long.
 Data: <p&#228;&#137;b&#131;   &#208;	&#138;b&#131;   > 70 E4 89 62 83 02 00 00 D0 09 8A 62 83 02 00 00 
{74} normal block at 0x000002836289E560, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002836289DD40, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002836289DED0, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002836289DDE0, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002836289DE80, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002836289E880, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002836289DF70, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002836289E1F0, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002836289E3D0, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002836289E060, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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