Task 38613578

Name hif2a_A39_A17_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND7183_0
Workunit 31566037
Created 16 Apr 2026, 22:02:35 UTC
Sent 16 Apr 2026, 22:02:37 UTC
Report deadline 21 Apr 2026, 22:02:37 UTC
Received 17 Apr 2026, 1:08:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 5 min 13 sec
CPU time 3 hours 4 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.91 MB
Peak swap size 12.80 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:03:44 (1824): wrapper (7.9.26016): starting
15:03:44 (1824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
15:03:45 (1824): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:03:45 (1824): 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\BOINC2\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\BOINC2\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
18:08:09 (1824): C:/Windows/system32/cmd.exe exited; CPU time 11040.671875
18:08:09 (1824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 178616301 bytes.
Dumping objects ->
{3835650} normal block at 0x000002998B007170, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x00000299891C4000, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x00000299891C3F20, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x00000299891C3D60, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000299891C3DD0, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x000002998B017260, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x00000299891BD2E0, 8 bytes long.
 Data: <  h&#137;    > 00 00 68 89 99 02 00 00 
{3833961} normal block at 0x00000299891BD740, 8 bytes long.
 Data: <&#224;& &#139;    > E0 26 07 8B 99 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000299891B1E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000299891AF4C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000299891C4B70, 16 bytes long.
 Data: <hX &#137;            > 68 58 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000299891C5250, 16 bytes long.
 Data: <@X &#137;            > 40 58 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000299891C11E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000299891C4D00, 16 bytes long.
 Data: < X &#137;            > 18 58 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000299891C4EE0, 16 bytes long.
 Data: <&#240;W &#137;            > F0 57 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000299891C4DA0, 16 bytes long.
 Data: <&#200;W &#137;            > C8 57 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000299891C4940, 16 bytes long.
 Data: <&#160;W &#137;            > A0 57 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000299891C3C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000299891C47B0, 16 bytes long.
 Data: <   &#137;            > 88 15 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000299891C0AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000299891C51B0, 16 bytes long.
 Data: <`  &#137;            > 60 15 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000299891C4B20, 16 bytes long.
 Data: <8  &#137;            > 38 15 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000299891C4E40, 16 bytes long.
 Data: <   &#137;            > 10 15 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000299891C4A30, 16 bytes long.
 Data: <&#232;  &#137;            > E8 14 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000299891C49E0, 16 bytes long.
 Data: <&#192;  &#137;            > C0 14 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000299891C5110, 16 bytes long.
 Data: <   &#137;            > 98 14 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000299891C12A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000299891C4DF0, 16 bytes long.
 Data: <p  &#137;            > 70 14 1B 89 99 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000299891B1470, 320 bytes long.
 Data: <&#240;M &#137;    &#160;  &#137;    > F0 4D 1C 89 99 02 00 00 A0 12 1C 89 99 02 00 00 
{276} normal block at 0x00000299891C4F80, 16 bytes long.
 Data: < W &#137;            > 80 57 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000299891C4620, 16 bytes long.
 Data: <XW &#137;            > 58 57 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000299891C0E80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000299891C5200, 16 bytes long.
 Data: <0W &#137;            > 30 57 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000299891C1780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000299891C48F0, 16 bytes long.
 Data: <xV &#137;            > 78 56 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000299891C50C0, 16 bytes long.
 Data: <PV &#137;            > 50 56 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000299891C48A0, 16 bytes long.
 Data: <(V &#137;            > 28 56 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000299891C4850, 16 bytes long.
 Data: < V &#137;            > 00 56 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000299891C5430, 16 bytes long.
 Data: <&#216;U &#137;            > D8 55 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000299891C4990, 16 bytes long.
 Data: <&#176;U &#137;            > B0 55 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000299891C54D0, 16 bytes long.
 Data: <p9 &#137;            > 70 39 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000299891C3970, 40 bytes long.
 Data: <&#208;T &#137;    `r &#139;    > D0 54 1C 89 99 02 00 00 60 72 01 8B 99 02 00 00 
{262} normal block at 0x00000299891C4A80, 16 bytes long.
 Data: < U &#137;            > 90 55 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000299891C4760, 16 bytes long.
 Data: <hU &#137;            > 68 55 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000299891C0A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000299891C4AD0, 16 bytes long.
 Data: <@U &#137;            > 40 55 1C 89 99 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000299891C5540, 992 bytes long.
 Data: <&#208;J &#137;    `  &#137;    > D0 4A 1C 89 99 02 00 00 60 0A 1C 89 99 02 00 00 
{94} normal block at 0x00000299891C0E20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000299891BD970, 16 bytes long.
 Data: <0&#255; &#137;            > 30 FF 1A 89 99 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000299891AFF30, 40 bytes long.
 Data: <p&#217; &#137;       &#137;    > 70 D9 1B 89 99 02 00 00 20 0E 1C 89 99 02 00 00 
{71} normal block at 0x00000299891BCED0, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000299891BD380, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000299891BD6F0, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000299891BD510, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000299891BDCE0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000299891BD150, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000299891BD1A0, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000299891BD6A0, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000299891BD0B0, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000299891BDBF0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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