Task 38608856

Name p38_A27_A06_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND7703_2
Workunit 31561580
Created 14 Apr 2026, 19:01:57 UTC
Sent 14 Apr 2026, 19:02:05 UTC
Report deadline 19 Apr 2026, 19:02:05 UTC
Received 16 Apr 2026, 5:15:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 8 hours 18 min 40 sec
CPU time 6 hours 15 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.81 MB
Peak swap size 11.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:11:17 (29176): wrapper (7.9.26016): starting
22:11:17 (29176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
22:11:22 (29176): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:11:22 (29176): 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:\Boinc\005\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 'c:\Boinc\005\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
07:14:38 (29176): C:/Windows/system32/cmd.exe exited; CPU time 22525.703125
07:14:38 (29176): 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: 781216239 bytes.
Dumping objects ->
{3835217} normal block at 0x0000017A71910CA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x0000017A71A523C0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x0000017A71A52FC0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835184} normal block at 0x0000017A71A52CC0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x0000017A71A52C60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x0000017A719116B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x0000017A6FC6E890, 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) : {3835128} normal block at 0x0000017A6FC17F40, 8 bytes long.
 Data: <  rqz   > 00 00 72 71 7A 01 00 00 
{3834530} normal block at 0x0000017A6FC6E550, 140 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 0x0000017A6FC17EA0, 8 bytes long.
 Data: <&#192;*&#169;qz   > C0 2A A9 71 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000017A6FC22260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017A6FC0AAA0, 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 0x0000017A6FC23890, 16 bytes long.
 Data: <8G&#194;oz           > 38 47 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017A6FC237A0, 16 bytes long.
 Data: < G&#194;oz           > 10 47 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017A6FC1DA50, 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 0x0000017A6FC23ED0, 16 bytes long.
 Data: <&#232;F&#194;oz           > E8 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017A6FC23B10, 16 bytes long.
 Data: <&#192;F&#194;oz           > C0 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017A6FC239D0, 16 bytes long.
 Data: < F&#194;oz           > 98 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017A6FC23750, 16 bytes long.
 Data: <pF&#194;oz           > 70 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017A6FC1C610, 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 0x0000017A6FC23840, 16 bytes long.
 Data: <81&#194;oz           > 38 31 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017A6FC1DC90, 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 0x0000017A6FC236B0, 16 bytes long.
 Data: < 1&#194;oz           > 10 31 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017A6FC23660, 16 bytes long.
 Data: <&#232;0&#194;oz           > E8 30 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017A6FC23610, 16 bytes long.
 Data: <&#192;0&#194;oz           > C0 30 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017A6FC235C0, 16 bytes long.
 Data: < 0&#194;oz           > 98 30 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017A6FC23570, 16 bytes long.
 Data: <p0&#194;oz           > 70 30 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017A6FC23390, 16 bytes long.
 Data: <H0&#194;oz           > 48 30 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017A6FC1E290, 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 0x0000017A6FC232A0, 16 bytes long.
 Data: < 0&#194;oz           > 20 30 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017A6FC23020, 320 bytes long.
 Data: <&#160;2&#194;oz    &#226;&#193;oz   > A0 32 C2 6F 7A 01 00 00 90 E2 C1 6F 7A 01 00 00 
{270} normal block at 0x0000017A6FC241F0, 16 bytes long.
 Data: <PF&#194;oz           > 50 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017A6FC238E0, 16 bytes long.
 Data: <(F&#194;oz           > 28 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017A6FC1D810, 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 0x0000017A6FC23E80, 16 bytes long.
 Data: < F&#194;oz           > 00 46 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017A6FC1E230, 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 0x0000017A6FC237F0, 16 bytes long.
 Data: <HE&#194;oz           > 48 45 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017A6FC23FC0, 16 bytes long.
 Data: < E&#194;oz           > 20 45 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017A6FC23520, 16 bytes long.
 Data: <&#248;D&#194;oz           > F8 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017A6FC23340, 16 bytes long.
 Data: <&#208;D&#194;oz           > D0 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017A6FC23980, 16 bytes long.
 Data: <&#168;D&#194;oz           > A8 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017A6FC23E30, 16 bytes long.
 Data: < D&#194;oz           > 80 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017A6FC23D90, 16 bytes long.
 Data: < &#194;&#193;oz           > 20 C2 C1 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017A6FC1C220, 40 bytes long.
 Data: < =&#194;oz   &#176; &#145;qz   > 90 3D C2 6F 7A 01 00 00 B0 16 91 71 7A 01 00 00 
{256} normal block at 0x0000017A6FC241A0, 16 bytes long.
 Data: <`D&#194;oz           > 60 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017A6FC23B60, 16 bytes long.
 Data: <8D&#194;oz           > 38 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017A6FC1E410, 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 0x0000017A6FC23CA0, 16 bytes long.
 Data: < D&#194;oz           > 10 44 C2 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017A6FC24410, 992 bytes long.
 Data: <&#160;<&#194;oz    &#228;&#193;oz   > A0 3C C2 6F 7A 01 00 00 10 E4 C1 6F 7A 01 00 00 
{88} normal block at 0x0000017A6FC1D750, 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 0x0000017A6FC17950, 16 bytes long.
 Data: < &#194;&#193;oz           > 90 C2 C1 6F 7A 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000017A6FC1C290, 40 bytes long.
 Data: <Py&#193;oz   P&#215;&#193;oz   > 50 79 C1 6F 7A 01 00 00 50 D7 C1 6F 7A 01 00 00 
{65} normal block at 0x0000017A6FC17C70, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017A6FC18260, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017A6FC17860, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017A6FC174F0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017A6FC17DB0, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017A6FC17C20, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017A6FC17AE0, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017A6FC18080, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017A6FC180D0, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017A6FC174A0, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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