Task 38645065

Name p38_3_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8185_0
Workunit 31590177
Created 12 May 2026, 6:42:17 UTC
Sent 12 May 2026, 6:42:21 UTC
Report deadline 17 May 2026, 6:42:21 UTC
Received 12 May 2026, 14:39:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 577959
Run time 7 hours 22 min 9 sec
CPU time 7 hours 22 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.30 MB
Peak swap size 6.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:56:07 (6336): wrapper (7.9.26016): starting
02:56:07 (6336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
02:56:09 (6336): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:56:09 (6336): 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
10:38:56 (6336): C:/Windows/system32/cmd.exe exited; CPU time 26529.515625
10:38:56 (6336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 331573659 bytes.
Dumping objects ->
{3835223} normal block at 0x000001C46B480F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001C46B480E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001C46B480CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000001C46B481170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001C46B4811E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001C46B52CE50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x000001C46B58E650, 102 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) : {3835134} normal block at 0x000001C469907F50, 8 bytes long.
 Data: <  7k&#196;   > 00 00 37 6B C4 01 00 00 
{3834530} normal block at 0x000001C46B58E2E0, 102 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 0x000001C4699087C0, 8 bytes long.
 Data: <&#224;&#133;Xk&#196;   > E0 85 58 6B C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C4699118F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4698F5D20, 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 0x000001C469912CA0, 16 bytes long.
 Data: <&#168;K&#145;i&#196;           > A8 4B 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C469912930, 16 bytes long.
 Data: < K&#145;i&#196;           > 80 4B 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C46990E2C0, 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 0x000001C469913420, 16 bytes long.
 Data: <XK&#145;i&#196;           > 58 4B 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4699128E0, 16 bytes long.
 Data: <0K&#145;i&#196;           > 30 4B 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C469913330, 16 bytes long.
 Data: < K&#145;i&#196;           > 08 4B 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4699133D0, 16 bytes long.
 Data: <&#224;J&#145;i&#196;           > E0 4A 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C46990D140, 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 0x000001C469913560, 16 bytes long.
 Data: <&#184;\ i&#196;           > B8 5C 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C46990E140, 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 0x000001C469912840, 16 bytes long.
 Data: < \ i&#196;           > 90 5C 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4699127F0, 16 bytes long.
 Data: <h\ i&#196;           > 68 5C 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4699132E0, 16 bytes long.
 Data: <@\ i&#196;           > 40 5C 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C469913510, 16 bytes long.
 Data: < \ i&#196;           > 18 5C 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C469913290, 16 bytes long.
 Data: <&#240;[ i&#196;           > F0 5B 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4699131F0, 16 bytes long.
 Data: <&#200;[ i&#196;           > C8 5B 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C46990EC20, 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 0x000001C469912C50, 16 bytes long.
 Data: <&#160;[ i&#196;           > A0 5B 8F 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4698F5BA0, 320 bytes long.
 Data: <P,&#145;i&#196;    &#236; i&#196;   > 50 2C 91 69 C4 01 00 00 20 EC 90 69 C4 01 00 00 
{270} normal block at 0x000001C4699131A0, 16 bytes long.
 Data: <&#192;J&#145;i&#196;           > C0 4A 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C469912DE0, 16 bytes long.
 Data: < J&#145;i&#196;           > 98 4A 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C46990ECE0, 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 0x000001C469912C00, 16 bytes long.
 Data: <pJ&#145;i&#196;           > 70 4A 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C46990E3E0, 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 0x000001C4699127A0, 16 bytes long.
 Data: <&#184;I&#145;i&#196;           > B8 49 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C469912BB0, 16 bytes long.
 Data: < I&#145;i&#196;           > 90 49 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C469912750, 16 bytes long.
 Data: <hI&#145;i&#196;           > 68 49 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C469913150, 16 bytes long.
 Data: <@I&#145;i&#196;           > 40 49 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4699129D0, 16 bytes long.
 Data: < I&#145;i&#196;           > 18 49 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C469913060, 16 bytes long.
 Data: <&#240;H&#145;i&#196;           > F0 48 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C469912700, 16 bytes long.
 Data: < &#203; i&#196;           > 20 CB 90 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C46990CB20, 40 bytes long.
 Data: < '&#145;i&#196;   P&#206;Rk&#196;   > 00 27 91 69 C4 01 00 00 50 CE 52 6B C4 01 00 00 
{256} normal block at 0x000001C469913010, 16 bytes long.
 Data: <&#208;H&#145;i&#196;           > D0 48 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C469912A20, 16 bytes long.
 Data: <&#168;H&#145;i&#196;           > A8 48 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C46990E920, 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 0x000001C469913600, 16 bytes long.
 Data: < H&#145;i&#196;           > 80 48 91 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C469914880, 992 bytes long.
 Data: < 6&#145;i&#196;    &#233; i&#196;   > 00 36 91 69 C4 01 00 00 20 E9 90 69 C4 01 00 00 
{88} normal block at 0x000001C46990E680, 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 0x000001C469908770, 16 bytes long.
 Data: <&#176;&#209; i&#196;           > B0 D1 90 69 C4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C46990D1B0, 40 bytes long.
 Data: <p&#135; i&#196;    &#230; i&#196;   > 70 87 90 69 C4 01 00 00 80 E6 90 69 C4 01 00 00 
{65} normal block at 0x000001C469908B30, 16 bytes long.
 Data: < &#234;&#211;{&#247;           > 80 EA D3 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4699086D0, 16 bytes long.
 Data: <@&#233;&#211;{&#247;           > 40 E9 D3 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C469907E60, 16 bytes long.
 Data: <&#248;W&#208;{&#247;           > F8 57 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C469908590, 16 bytes long.
 Data: <&#216;W&#208;{&#247;           > D8 57 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C469908B80, 16 bytes long.
 Data: <P &#208;{&#247;           > 50 04 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C469907FF0, 16 bytes long.
 Data: <0 &#208;{&#247;           > 30 04 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C469907F00, 16 bytes long.
 Data: <&#224; &#208;{&#247;           > E0 02 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C469908400, 16 bytes long.
 Data: <  &#208;{&#247;           > 10 04 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C4699083B0, 16 bytes long.
 Data: <p &#208;{&#247;           > 70 04 D0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C469908680, 16 bytes long.
 Data: < &#192;&#206;{&#247;           > 18 C0 CE 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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