Task 38623198

Name p38_2_A29_A01_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND1617_1
Workunit 31573270
Created 21 Apr 2026, 7:47:12 UTC
Sent 21 Apr 2026, 7:47:16 UTC
Report deadline 26 Apr 2026, 7:47:16 UTC
Received 23 Apr 2026, 19:16:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591718
Run time 20 hours 33 min 9 sec
CPU time 6 hours 1 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,026.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.69 MB
Peak swap size 6.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
00:33:42 (32204): wrapper (7.9.26016): starting
00:33:42 (32204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
00:33:55 (32204): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:34:06 (32204): 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\2\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\2\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
21:15:31 (32204): C:/Windows/system32/cmd.exe exited; CPU time 21682.656250
21:15:46 (32204): 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: 2101962507 bytes.
Dumping objects ->
{3835296} normal block at 0x000001E9B5C20620, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835285} normal block at 0x000001E9B7836DE0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835274} normal block at 0x000001E9B7836E40, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835263} normal block at 0x000001E9B7836CC0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835252} normal block at 0x000001E9B7837020, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835221} normal block at 0x000001E9B5C20A80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835210} normal block at 0x000001E9B5C7CD80, 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) : {3835206} normal block at 0x000001E9B5C1DB90, 8 bytes long.
 Data: <  &#188;&#181;&#233;   > 00 00 BC B5 E9 01 00 00 
{3834570} normal block at 0x000001E9B5C7D4D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001E9B5C1D870, 8 bytes long.
 Data: < &#235;&#207;&#181;&#233;   > 80 EB CF B5 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E9B5C10EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E9B5C12070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001E9B5C25A90, 16 bytes long.
 Data: < g&#194;&#181;&#233;           > 88 67 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E9B5C26210, 16 bytes long.
 Data: <`g&#194;&#181;&#233;           > 60 67 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E9B5C212F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001E9B5C258B0, 16 bytes long.
 Data: <8g&#194;&#181;&#233;           > 38 67 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9B5C25F40, 16 bytes long.
 Data: < g&#194;&#181;&#233;           > 10 67 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E9B5C25E50, 16 bytes long.
 Data: <&#232;f&#194;&#181;&#233;           > E8 66 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E9B5C259F0, 16 bytes long.
 Data: <&#192;f&#194;&#181;&#233;           > C0 66 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9B5C20460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001E9B5C25E00, 16 bytes long.
 Data: < &#243;&#192;&#181;&#233;           > 88 F3 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9B5C216B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001E9B5C25950, 16 bytes long.
 Data: <`&#243;&#192;&#181;&#233;           > 60 F3 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9B5C25A40, 16 bytes long.
 Data: <8&#243;&#192;&#181;&#233;           > 38 F3 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E9B5C254F0, 16 bytes long.
 Data: < &#243;&#192;&#181;&#233;           > 10 F3 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E9B5C25EA0, 16 bytes long.
 Data: <&#232;&#242;&#192;&#181;&#233;           > E8 F2 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9B5C261C0, 16 bytes long.
 Data: <&#192;&#242;&#192;&#181;&#233;           > C0 F2 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9B5C26170, 16 bytes long.
 Data: < &#242;&#192;&#181;&#233;           > 98 F2 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9B5C21470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001E9B5C25D60, 16 bytes long.
 Data: <p&#242;&#192;&#181;&#233;           > 70 F2 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9B5C0F270, 320 bytes long.
 Data: <`]&#194;&#181;&#233;   p &#194;&#181;&#233;   > 60 5D C2 B5 E9 01 00 00 70 14 C2 B5 E9 01 00 00 
{278} normal block at 0x000001E9B5C260D0, 16 bytes long.
 Data: <&#160;f&#194;&#181;&#233;           > A0 66 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9B5C26260, 16 bytes long.
 Data: <xf&#194;&#181;&#233;           > 78 66 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9B5C20C30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001E9B5C26030, 16 bytes long.
 Data: <Pf&#194;&#181;&#233;           > 50 66 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9B5C21170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001E9B5C25810, 16 bytes long.
 Data: < e&#194;&#181;&#233;           > 98 65 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9B5C25B80, 16 bytes long.
 Data: <pe&#194;&#181;&#233;           > 70 65 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9B5C25EF0, 16 bytes long.
 Data: <He&#194;&#181;&#233;           > 48 65 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E9B5C25CC0, 16 bytes long.
 Data: < e&#194;&#181;&#233;           > 20 65 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9B5C25B30, 16 bytes long.
 Data: <&#248;d&#194;&#181;&#233;           > F8 64 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9B5C25D10, 16 bytes long.
 Data: <&#208;d&#194;&#181;&#233;           > D0 64 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9B5C26120, 16 bytes long.
 Data: <0	&#194;&#181;&#233;           > 30 09 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9B5C20930, 40 bytes long.
 Data: < a&#194;&#181;&#233;     &#194;&#181;&#233;   > 20 61 C2 B5 E9 01 00 00 80 0A C2 B5 E9 01 00 00 
{264} normal block at 0x000001E9B5C263A0, 16 bytes long.
 Data: <&#176;d&#194;&#181;&#233;           > B0 64 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9B5C25900, 16 bytes long.
 Data: < d&#194;&#181;&#233;           > 88 64 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9B5C20ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001E9B5C257C0, 16 bytes long.
 Data: <`d&#194;&#181;&#233;           > 60 64 C2 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9B5C26460, 992 bytes long.
 Data: <&#192;W&#194;&#181;&#233;   &#208; &#194;&#181;&#233;   > C0 57 C2 B5 E9 01 00 00 D0 0E C2 B5 E9 01 00 00 
{96} normal block at 0x000001E9B5C213B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001E9B5C1DAF0, 16 bytes long.
 Data: < &#230;&#192;&#181;&#233;           > 20 E6 C0 B5 E9 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001E9B5C0E620, 40 bytes long.
 Data: <&#240;&#218;&#193;&#181;&#233;   &#176; &#194;&#181;&#233;   > F0 DA C1 B5 E9 01 00 00 B0 13 C2 B5 E9 01 00 00 
{73} normal block at 0x000001E9B5C1D910, 16 bytes long.
 Data: < &#234;&#187;/&#246;           > 80 EA BB 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E9B5C1D9B0, 16 bytes long.
 Data: <@&#233;&#187;/&#246;           > 40 E9 BB 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E9B5C1E0E0, 16 bytes long.
 Data: <&#248;W&#184;/&#246;           > F8 57 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E9B5C1D6E0, 16 bytes long.
 Data: <&#216;W&#184;/&#246;           > D8 57 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E9B5C1DBE0, 16 bytes long.
 Data: <P &#184;/&#246;           > 50 04 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E9B5C1D4B0, 16 bytes long.
 Data: <0 &#184;/&#246;           > 30 04 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9B5C1DF00, 16 bytes long.
 Data: <&#224; &#184;/&#246;           > E0 02 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9B5C1DC30, 16 bytes long.
 Data: <  &#184;/&#246;           > 10 04 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9B5C1DD20, 16 bytes long.
 Data: <p &#184;/&#246;           > 70 04 B8 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9B5C1DB40, 16 bytes long.
 Data: < &#192;&#182;/&#246;           > 18 C0 B6 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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