Task 38642878

Name p38_3_A07_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND5706_0
Workunit 31589512
Created 7 May 2026, 4:57:59 UTC
Sent 7 May 2026, 4:58:04 UTC
Report deadline 12 May 2026, 4:58:04 UTC
Received 7 May 2026, 8:05:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627746
Run time 2 hours 53 min 18 sec
CPU time 2 hours 53 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,015.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.47 MB
Peak swap size 13.27 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:10:00 (189464): wrapper (7.9.26016): starting
01:10:00 (189464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
01:10:01 (189464): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:10:01 (189464): 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\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\BOINC\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
04:04:44 (189464): C:/Windows/system32/cmd.exe exited; CPU time 10398.234375
04:04:44 (189464): 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: 293058763 bytes.
Dumping objects ->
{3835441} normal block at 0x000001DBC1B113A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001DBC1B10BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001DBC1B10D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x000001DBC1B111E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x000001DBC1B10A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x000001DBC1C155D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835353} normal block at 0x000001DBBFF50B30, 8 bytes long.
 Data: <  &#236;&#191;&#219;   > 00 00 EC BF DB 01 00 00 
{3833961} normal block at 0x000001DBBFF504F0, 8 bytes long.
 Data: <0A&#198;&#193;&#219;   > 30 41 C6 C1 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DBBFF3DBF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DBBFF39AA0, 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 0x000001DBBFF509A0, 16 bytes long.
 Data: <  &#245;&#191;&#219;           > 88 17 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DBBFF50950, 16 bytes long.
 Data: <` &#245;&#191;&#219;           > 60 17 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DBBFF4D400, 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 0x000001DBBFF51030, 16 bytes long.
 Data: <8 &#245;&#191;&#219;           > 38 17 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DBBFF50C70, 16 bytes long.
 Data: <  &#245;&#191;&#219;           > 10 17 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DBBFF50900, 16 bytes long.
 Data: <&#232; &#245;&#191;&#219;           > E8 16 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DBBFF50C20, 16 bytes long.
 Data: <&#192; &#245;&#191;&#219;           > C0 16 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DBBFF4B5B0, 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 0x000001DBBFF508B0, 16 bytes long.
 Data: <&#168;&#200;&#244;&#191;&#219;           > A8 C8 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DBBFF4D0A0, 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 0x000001DBBFF505E0, 16 bytes long.
 Data: < &#200;&#244;&#191;&#219;           > 80 C8 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DBBFF510D0, 16 bytes long.
 Data: <X&#200;&#244;&#191;&#219;           > 58 C8 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DBBFF50BD0, 16 bytes long.
 Data: <0&#200;&#244;&#191;&#219;           > 30 C8 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DBBFF511C0, 16 bytes long.
 Data: < &#200;&#244;&#191;&#219;           > 08 C8 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DBBFF50FE0, 16 bytes long.
 Data: <&#224;&#199;&#244;&#191;&#219;           > E0 C7 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DBBFF50590, 16 bytes long.
 Data: <&#184;&#199;&#244;&#191;&#219;           > B8 C7 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DBBFF4CFE0, 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 0x000001DBBFF50CC0, 16 bytes long.
 Data: < &#199;&#244;&#191;&#219;           > 90 C7 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DBBFF4C790, 320 bytes long.
 Data: <&#192; &#245;&#191;&#219;   &#224;&#207;&#244;&#191;&#219;   > C0 0C F5 BF DB 01 00 00 E0 CF F4 BF DB 01 00 00 
{276} normal block at 0x000001DBBFF50540, 16 bytes long.
 Data: <&#160; &#245;&#191;&#219;           > A0 16 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DBBFF50860, 16 bytes long.
 Data: <x &#245;&#191;&#219;           > 78 16 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DBBFF4CEC0, 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 0x000001DBBFF513F0, 16 bytes long.
 Data: <P &#245;&#191;&#219;           > 50 16 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DBBFF4D2E0, 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 0x000001DBBFF513A0, 16 bytes long.
 Data: <  &#245;&#191;&#219;           > 98 15 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DBBFF50720, 16 bytes long.
 Data: <p &#245;&#191;&#219;           > 70 15 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DBBFF50810, 16 bytes long.
 Data: <H &#245;&#191;&#219;           > 48 15 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DBBFF50680, 16 bytes long.
 Data: <  &#245;&#191;&#219;           > 20 15 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DBBFF51350, 16 bytes long.
 Data: <&#248; &#245;&#191;&#219;           > F8 14 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DBBFF51300, 16 bytes long.
 Data: <&#208; &#245;&#191;&#219;           > D0 14 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DBBFF50F90, 16 bytes long.
 Data: <p&#176;&#244;&#191;&#219;           > 70 B0 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DBBFF4B070, 40 bytes long.
 Data: <  &#245;&#191;&#219;   &#208;U&#193;&#193;&#219;   > 90 0F F5 BF DB 01 00 00 D0 55 C1 C1 DB 01 00 00 
{262} normal block at 0x000001DBBFF50A40, 16 bytes long.
 Data: <&#176; &#245;&#191;&#219;           > B0 14 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DBBFF51210, 16 bytes long.
 Data: <  &#245;&#191;&#219;           > 88 14 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DBBFF4CF80, 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 0x000001DBBFF50EF0, 16 bytes long.
 Data: <` &#245;&#191;&#219;           > 60 14 F5 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DBBFF51460, 992 bytes long.
 Data: <&#240; &#245;&#191;&#219;    &#207;&#244;&#191;&#219;   > F0 0E F5 BF DB 01 00 00 80 CF F4 BF DB 01 00 00 
{94} normal block at 0x000001DBBFF4D460, 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 0x000001DBBFF3BE40, 16 bytes long.
 Data: <&#208;&#180;&#244;&#191;&#219;           > D0 B4 F4 BF DB 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DBBFF4B4D0, 40 bytes long.
 Data: <@&#190;&#243;&#191;&#219;   `&#212;&#244;&#191;&#219;   > 40 BE F3 BF DB 01 00 00 60 D4 F4 BF DB 01 00 00 
{71} normal block at 0x000001DBBFF3CB10, 16 bytes long.
 Data: < &#234;s&#236;&#247;           > 80 EA 73 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DBBFF3BDF0, 16 bytes long.
 Data: <@&#233;s&#236;&#247;           > 40 E9 73 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DBBFF3C200, 16 bytes long.
 Data: <&#248;Wp&#236;&#247;           > F8 57 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DBBFF3BD50, 16 bytes long.
 Data: <&#216;Wp&#236;&#247;           > D8 57 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DBBFF3CA70, 16 bytes long.
 Data: <P p&#236;&#247;           > 50 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DBBFF3C7F0, 16 bytes long.
 Data: <0 p&#236;&#247;           > 30 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DBBFF3C340, 16 bytes long.
 Data: <&#224; p&#236;&#247;           > E0 02 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DBBFF3C610, 16 bytes long.
 Data: <  p&#236;&#247;           > 10 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DBBFF3C9D0, 16 bytes long.
 Data: <p p&#236;&#247;           > 70 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DBBFF3C8E0, 16 bytes long.
 Data: < &#192;n&#236;&#247;           > 18 C0 6E EC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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