Task 38615836

Name p38_2_A13_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND4406_1
Workunit 31567601
Created 17 Apr 2026, 17:33:19 UTC
Sent 17 Apr 2026, 17:40:59 UTC
Report deadline 22 Apr 2026, 17:40:59 UTC
Received 17 Apr 2026, 22:17:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 2 hours 26 min 25 sec
CPU time 2 hours 26 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.11 MB
Peak swap size 12.95 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:55:18 (56596): wrapper (7.9.26016): starting
21:55:18 (56596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
21:55:19 (56596): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:55:19 (56596): 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
00:17:42 (56596): C:/Windows/system32/cmd.exe exited; CPU time 8785.093750
00:17:42 (56596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 185231242 bytes.
Dumping objects ->
{3835544} normal block at 0x00000228A57747C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x00000228A5774750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000228A57746E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835511} normal block at 0x00000228A5774DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x00000228A5774D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835469} normal block at 0x00000228A7507400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x00000228A751D6C0, 85 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) : {3835455} normal block at 0x00000228A576D600, 8 bytes long.
 Data: <  &#185;&#165;(   > 00 00 B9 A5 28 02 00 00 
{3834683} normal block at 0x00000228A751D260, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000228A576CF70, 8 bytes long.
 Data: <pUV&#167;(   > 70 55 56 A7 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000228A57610C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000228A5761D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000228A57761A0, 16 bytes long.
 Data: <&#216;ew&#165;(           > D8 65 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000228A5775E80, 16 bytes long.
 Data: <&#176;ew&#165;(           > B0 65 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228A57716C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000228A5775520, 16 bytes long.
 Data: < ew&#165;(           > 88 65 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000228A57759D0, 16 bytes long.
 Data: <`ew&#165;(           > 60 65 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000228A5775B10, 16 bytes long.
 Data: <8ew&#165;(           > 38 65 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000228A5775F20, 16 bytes long.
 Data: < ew&#165;(           > 10 65 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228A5774980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000228A57760B0, 16 bytes long.
 Data: <h&#236;u&#165;(           > 68 EC 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000228A5770E20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000228A5775390, 16 bytes long.
 Data: <@&#236;u&#165;(           > 40 EC 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000228A5775C50, 16 bytes long.
 Data: < &#236;u&#165;(           > 18 EC 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228A57758E0, 16 bytes long.
 Data: <&#240;&#235;u&#165;(           > F0 EB 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228A5775AC0, 16 bytes long.
 Data: <&#200;&#235;u&#165;(           > C8 EB 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228A5775890, 16 bytes long.
 Data: <&#160;&#235;u&#165;(           > A0 EB 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228A5775D90, 16 bytes long.
 Data: <x&#235;u&#165;(           > 78 EB 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228A5770DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000228A57757F0, 16 bytes long.
 Data: <P&#235;u&#165;(           > 50 EB 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000228A575EB50, 320 bytes long.
 Data: <&#240;Ww&#165;(   &#192; w&#165;(   > F0 57 77 A5 28 02 00 00 C0 0D 77 A5 28 02 00 00 
{275} normal block at 0x00000228A5775A70, 16 bytes long.
 Data: <&#240;dw&#165;(           > F0 64 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000228A57761F0, 16 bytes long.
 Data: <&#200;dw&#165;(           > C8 64 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228A5771420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000228A57755C0, 16 bytes long.
 Data: <&#160;dw&#165;(           > A0 64 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000228A5771360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000228A5775D40, 16 bytes long.
 Data: <&#232;cw&#165;(           > E8 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000228A57754D0, 16 bytes long.
 Data: <&#192;cw&#165;(           > C0 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000228A5775DE0, 16 bytes long.
 Data: < cw&#165;(           > 98 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228A5775E30, 16 bytes long.
 Data: <pcw&#165;(           > 70 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228A5776060, 16 bytes long.
 Data: <Hcw&#165;(           > 48 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228A57757A0, 16 bytes long.
 Data: < cw&#165;(           > 20 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000228A5775700, 16 bytes long.
 Data: < Iw&#165;(           > 10 49 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228A5774910, 40 bytes long.
 Data: < Ww&#165;(    tP&#167;(   > 00 57 77 A5 28 02 00 00 00 74 50 A7 28 02 00 00 
{261} normal block at 0x00000228A57753E0, 16 bytes long.
 Data: < cw&#165;(           > 00 63 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000228A57756B0, 16 bytes long.
 Data: <&#216;bw&#165;(           > D8 62 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228A57707C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000228A5775750, 16 bytes long.
 Data: <&#176;bw&#165;(           > B0 62 77 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000228A57762B0, 992 bytes long.
 Data: <PWw&#165;(   &#192; w&#165;(   > 50 57 77 A5 28 02 00 00 C0 07 77 A5 28 02 00 00 
{93} normal block at 0x00000228A57709A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000228A576D650, 16 bytes long.
 Data: < &#196;u&#165;(           > 80 C4 75 A5 28 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000228A575C480, 40 bytes long.
 Data: <P&#214;v&#165;(   &#160;	w&#165;(   > 50 D6 76 A5 28 02 00 00 A0 09 77 A5 28 02 00 00 
{70} normal block at 0x00000228A576D420, 16 bytes long.
 Data: < &#234;9&#220;&#247;           > 80 EA 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000228A576D290, 16 bytes long.
 Data: <@&#233;9&#220;&#247;           > 40 E9 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000228A576D560, 16 bytes long.
 Data: <&#248;W6&#220;&#247;           > F8 57 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228A576D240, 16 bytes long.
 Data: <&#216;W6&#220;&#247;           > D8 57 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228A576D380, 16 bytes long.
 Data: <P 6&#220;&#247;           > 50 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228A576DCE0, 16 bytes long.
 Data: <0 6&#220;&#247;           > 30 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000228A576D920, 16 bytes long.
 Data: <&#224; 6&#220;&#247;           > E0 02 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228A576DB50, 16 bytes long.
 Data: <  6&#220;&#247;           > 10 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000228A576D1F0, 16 bytes long.
 Data: <p 6&#220;&#247;           > 70 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000228A576DB00, 16 bytes long.
 Data: < &#192;4&#220;&#247;           > 18 C0 34 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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