Task 38623633

Name p38_2_A14_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND4308_0
Workunit 31574214
Created 21 Apr 2026, 18:22:12 UTC
Sent 21 Apr 2026, 18:22:18 UTC
Report deadline 26 Apr 2026, 18:22:18 UTC
Received 22 Apr 2026, 1:28:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 50 min 39 sec
CPU time 4 hours 50 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 263.49 MB
Peak swap size 13.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:38:53 (6564): wrapper (7.9.26016): starting
13:38:53 (6564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
13:38:55 (6564): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:38:55 (6564): 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\1\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\1\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
18:24:57 (6564): C:/Windows/system32/cmd.exe exited; CPU time 17439.578125
18:24:57 (6564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 225440033 bytes.
Dumping objects ->
{3835322} normal block at 0x000002E933393AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002E933393C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002E933394340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002E9315350E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002E9315353F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000002E933308450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002E933230E30, 155 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) : {3835233} normal block at 0x000002E93152D5F0, 8 bytes long.
 Data: <  &#174;1&#233;   > 00 00 AE 31 E9 02 00 00 
{3834585} normal block at 0x000002E9332303B0, 155 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 0x000002E93152DD70, 8 bytes long.
 Data: < &#215;Q1&#233;   > 80 D7 51 31 E9 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002E931520B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002E931522560, 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 0x000002E931535960, 16 bytes long.
 Data: < jS1&#233;           > 18 6A 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E931535870, 16 bytes long.
 Data: <&#240;iS1&#233;           > F0 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002E931531810, 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 0x000002E931535730, 16 bytes long.
 Data: <&#200;iS1&#233;           > C8 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E9315360E0, 16 bytes long.
 Data: <&#160;iS1&#233;           > A0 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E931536630, 16 bytes long.
 Data: <xiS1&#233;           > 78 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E931535820, 16 bytes long.
 Data: <PiS1&#233;           > 50 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E9315352A0, 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 0x000002E931536040, 16 bytes long.
 Data: <&#184;&#242;Q1&#233;           > B8 F2 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E931530EB0, 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 0x000002E9315358C0, 16 bytes long.
 Data: < &#242;Q1&#233;           > 90 F2 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E931535F50, 16 bytes long.
 Data: <h&#242;Q1&#233;           > 68 F2 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E931535FF0, 16 bytes long.
 Data: <@&#242;Q1&#233;           > 40 F2 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E931535E10, 16 bytes long.
 Data: < &#242;Q1&#233;           > 18 F2 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E931536310, 16 bytes long.
 Data: <&#240;&#241;Q1&#233;           > F0 F1 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E9315365E0, 16 bytes long.
 Data: <&#200;&#241;Q1&#233;           > C8 F1 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E931531210, 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 0x000002E931535FA0, 16 bytes long.
 Data: <&#160;&#241;Q1&#233;           > A0 F1 51 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E93151F1A0, 320 bytes long.
 Data: <&#160;_S1&#233;     S1&#233;   > A0 5F 53 31 E9 02 00 00 10 12 53 31 E9 02 00 00 
{276} normal block at 0x000002E931536590, 16 bytes long.
 Data: <0iS1&#233;           > 30 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E931536450, 16 bytes long.
 Data: < iS1&#233;           > 08 69 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E931530A30, 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 0x000002E9315357D0, 16 bytes long.
 Data: <&#224;hS1&#233;           > E0 68 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E9315316F0, 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 0x000002E931536090, 16 bytes long.
 Data: <(hS1&#233;           > 28 68 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E931535DC0, 16 bytes long.
 Data: < hS1&#233;           > 00 68 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E931535C80, 16 bytes long.
 Data: <&#216;gS1&#233;           > D8 67 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E931535C30, 16 bytes long.
 Data: <&#176;gS1&#233;           > B0 67 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E931535780, 16 bytes long.
 Data: < gS1&#233;           > 88 67 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E931536360, 16 bytes long.
 Data: <`gS1&#233;           > 60 67 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E9315361D0, 16 bytes long.
 Data: <&#208;TS1&#233;           > D0 54 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E9315354D0, 40 bytes long.
 Data: <&#208;aS1&#233;   P&#132;03&#233;   > D0 61 53 31 E9 02 00 00 50 84 30 33 E9 02 00 00 
{262} normal block at 0x000002E931535BE0, 16 bytes long.
 Data: <@gS1&#233;           > 40 67 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E931535E60, 16 bytes long.
 Data: < gS1&#233;           > 18 67 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E931531690, 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 0x000002E931535CD0, 16 bytes long.
 Data: <&#240;fS1&#233;           > F0 66 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E9315366F0, 992 bytes long.
 Data: <&#208;\S1&#233;     S1&#233;   > D0 5C 53 31 E9 02 00 00 90 16 53 31 E9 02 00 00 
{94} normal block at 0x000002E9315311B0, 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 0x000002E93152D960, 16 bytes long.
 Data: <&#192;QS1&#233;           > C0 51 53 31 E9 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002E9315351C0, 40 bytes long.
 Data: <`&#217;R1&#233;   &#176; S1&#233;   > 60 D9 52 31 E9 02 00 00 B0 11 53 31 E9 02 00 00 
{71} normal block at 0x000002E93152D230, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002E93152D780, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002E93152DD20, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E93152D320, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E93152DB40, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E93152DEB0, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E93152D2D0, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E93152DFA0, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E93152D690, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E93152D1E0, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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