Task 38643743

Name p38_3_A04_A01_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND2597_0
Workunit 31589846
Created 7 May 2026, 18:21:28 UTC
Sent 7 May 2026, 18:21:34 UTC
Report deadline 12 May 2026, 18:21:34 UTC
Received 7 May 2026, 23:27:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649718
Run time 5 hours 6 min 17 sec
CPU time 5 hours 14 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,298.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.05 MB
Peak swap size 12.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:22:47 (13028): wrapper (7.9.26016): starting
14:22:47 (13028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
14:22:49 (13028): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:22:49 (13028): 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\8\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\8\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
19:26:55 (13028): C:/Windows/system32/cmd.exe exited; CPU time 18876.984375
19:26:55 (13028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 252476085 bytes.
Dumping objects ->
{3835295} normal block at 0x000001E0C8027190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001E0C8027120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835273} normal block at 0x000001E0C8026C50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835262} normal block at 0x000001E0C8026E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001E0C80274A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835220} normal block at 0x000001E0C9C150E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001E0C8000210, 215 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 0x000001E0C7FF64E0, 8 bytes long.
 Data: <  &#250;&#199;&#224;   > 00 00 FA C7 E0 01 00 00 
{3834586} normal block at 0x000001E0C7FEC0D0, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E0C7FF6940, 8 bytes long.
 Data: < &&#199;&#201;&#224;   > 80 26 C7 C9 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E0C8000490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E0C7FE6350, 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 0x000001E0C8001700, 16 bytes long.
 Data: <x: &#200;&#224;           > 78 3A 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E0C8001840, 16 bytes long.
 Data: <P: &#200;&#224;           > 50 3A 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E0C7FFAF60, 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 0x000001E0C8001610, 16 bytes long.
 Data: <(: &#200;&#224;           > 28 3A 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0C8001430, 16 bytes long.
 Data: < : &#200;&#224;           > 00 3A 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0C8001E30, 16 bytes long.
 Data: <&#216;9 &#200;&#224;           > D8 39 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0C80013E0, 16 bytes long.
 Data: <&#176;9 &#200;&#224;           > B0 39 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0C7FFCF10, 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 0x000001E0C8001B10, 16 bytes long.
 Data: <&#232;b&#254;&#199;&#224;           > E8 62 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0C7FFB860, 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 0x000001E0C8001DE0, 16 bytes long.
 Data: <&#192;b&#254;&#199;&#224;           > C0 62 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0C8001F20, 16 bytes long.
 Data: < b&#254;&#199;&#224;           > 98 62 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E0C8001390, 16 bytes long.
 Data: <pb&#254;&#199;&#224;           > 70 62 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0C8001340, 16 bytes long.
 Data: <Hb&#254;&#199;&#224;           > 48 62 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0C8001890, 16 bytes long.
 Data: < b&#254;&#199;&#224;           > 20 62 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0C80017A0, 16 bytes long.
 Data: <&#248;a&#254;&#199;&#224;           > F8 61 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0C7FFACC0, 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 0x000001E0C80016B0, 16 bytes long.
 Data: <&#208;a&#254;&#199;&#224;           > D0 61 FE C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0C7FE61D0, 320 bytes long.
 Data: <&#176;  &#200;&#224;   &#192;&#172;&#255;&#199;&#224;   > B0 16 00 C8 E0 01 00 00 C0 AC FF C7 E0 01 00 00 
{276} normal block at 0x000001E0C8001D40, 16 bytes long.
 Data: < 9 &#200;&#224;           > 90 39 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0C80021F0, 16 bytes long.
 Data: <h9 &#200;&#224;           > 68 39 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0C7FFB2C0, 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 0x000001E0C8002150, 16 bytes long.
 Data: <@9 &#200;&#224;           > 40 39 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0C7FFAC60, 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 0x000001E0C8001660, 16 bytes long.
 Data: < 8 &#200;&#224;           > 88 38 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0C8002010, 16 bytes long.
 Data: <`8 &#200;&#224;           > 60 38 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0C80012F0, 16 bytes long.
 Data: <88 &#200;&#224;           > 38 38 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0C8001F70, 16 bytes long.
 Data: < 8 &#200;&#224;           > 10 38 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0C8001CF0, 16 bytes long.
 Data: <&#232;7 &#200;&#224;           > E8 37 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0C8001570, 16 bytes long.
 Data: <&#192;7 &#200;&#224;           > C0 37 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0C8001A20, 16 bytes long.
 Data: <&#208;&#201;&#255;&#199;&#224;           > D0 C9 FF C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0C7FFC9D0, 40 bytes long.
 Data: <   &#200;&#224;   &#224;P&#193;&#201;&#224;   > 20 1A 00 C8 E0 01 00 00 E0 50 C1 C9 E0 01 00 00 
{262} normal block at 0x000001E0C8001C00, 16 bytes long.
 Data: <&#160;7 &#200;&#224;           > A0 37 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0C80014D0, 16 bytes long.
 Data: <x7 &#200;&#224;           > 78 37 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E0C7FFB800, 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 0x000001E0C8002100, 16 bytes long.
 Data: <P7 &#200;&#224;           > 50 37 00 C8 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0C8003750, 992 bytes long.
 Data: < ! &#200;&#224;    &#184;&#255;&#199;&#224;   > 00 21 00 C8 E0 01 00 00 00 B8 FF C7 E0 01 00 00 
{94} normal block at 0x000001E0C7FFAFC0, 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 0x000001E0C7FF6B20, 16 bytes long.
 Data: <`&#201;&#255;&#199;&#224;           > 60 C9 FF C7 E0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E0C7FFC960, 40 bytes long.
 Data: < k&#255;&#199;&#224;   &#192;&#175;&#255;&#199;&#224;   > 20 6B FF C7 E0 01 00 00 C0 AF FF C7 E0 01 00 00 
{71} normal block at 0x000001E0C7FF68F0, 16 bytes long.
 Data: < &#234;&#197;6&#247;           > 80 EA C5 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E0C7FF5C70, 16 bytes long.
 Data: <@&#233;&#197;6&#247;           > 40 E9 C5 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E0C7FF5FE0, 16 bytes long.
 Data: <&#248;W&#194;6&#247;           > F8 57 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E0C7FF66C0, 16 bytes long.
 Data: <&#216;W&#194;6&#247;           > D8 57 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0C7FF6AD0, 16 bytes long.
 Data: <P &#194;6&#247;           > 50 04 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0C7FF6A30, 16 bytes long.
 Data: <0 &#194;6&#247;           > 30 04 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0C7FF60D0, 16 bytes long.
 Data: <&#224; &#194;6&#247;           > E0 02 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0C7FF6210, 16 bytes long.
 Data: <  &#194;6&#247;           > 10 04 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0C7FF6170, 16 bytes long.
 Data: <p &#194;6&#247;           > 70 04 C2 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0C7FF63A0, 16 bytes long.
 Data: < &#192;&#192;6&#247;           > 18 C0 C0 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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