Task 38627943

Name p38_2_A05_A24_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND8813_2
Workunit 31577671
Created 24 Apr 2026, 14:30:21 UTC
Sent 24 Apr 2026, 14:30:35 UTC
Report deadline 29 Apr 2026, 14:30:35 UTC
Received 25 Apr 2026, 3:36:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629600
Run time 6 hours 57 min 29 sec
CPU time 6 hours 56 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 18,254.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.13 MB
Peak swap size 9.17 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:33:29 (15792): wrapper (7.9.26016): starting
16:33:29 (15792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
16:33:30 (15792): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:33:30 (15792): 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
23:35:36 (15792): C:/Windows/system32/cmd.exe exited; CPU time 24991.359375
23:35:36 (15792): 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: 483585355 bytes.
Dumping objects ->
{3835437} normal block at 0x0000026F98D94C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x0000026F98D94D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000026F98D94B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x0000026F98D94AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000026F98D94990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x0000026F9AA845F0, 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) : {3835349} normal block at 0x0000026F98D8DB90, 8 bytes long.
 Data: <  &#210; o   > 00 00 D2 98 6F 02 00 00 
{3833957} normal block at 0x0000026F98D8D960, 8 bytes long.
 Data: <&#208;&#214;&#215; o   > D0 D6 D7 98 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026F98D80C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F98D821F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000026F98D95550, 16 bytes long.
 Data: <Xf&#217; o           > 58 66 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026F98D95500, 16 bytes long.
 Data: <0f&#217; o           > 30 66 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F98D91020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000026F98D95BE0, 16 bytes long.
 Data: < f&#217; o           > 08 66 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F98D95D70, 16 bytes long.
 Data: <&#224;e&#217; o           > E0 65 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F98D953C0, 16 bytes long.
 Data: <&#184;e&#217; o           > B8 65 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026F98D95960, 16 bytes long.
 Data: < e&#217; o           > 90 65 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F98D947D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000026F98D95F50, 16 bytes long.
 Data: <  &#216; o           > 18 07 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026F98D90CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000026F98D95910, 16 bytes long.
 Data: <&#240; &#216; o           > F0 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F98D95B40, 16 bytes long.
 Data: <&#200; &#216; o           > C8 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F98D95370, 16 bytes long.
 Data: <&#160; &#216; o           > A0 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F98D95EB0, 16 bytes long.
 Data: <x &#216; o           > 78 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F98D96220, 16 bytes long.
 Data: <P &#216; o           > 50 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026F98D95C80, 16 bytes long.
 Data: <( &#216; o           > 28 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F98D916E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000026F98D962C0, 16 bytes long.
 Data: <  &#216; o           > 00 06 D8 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F98D80600, 320 bytes long.
 Data: <&#192;b&#217; o   &#224; &#217; o   > C0 62 D9 98 6F 02 00 00 E0 16 D9 98 6F 02 00 00 
{274} normal block at 0x0000026F98D958C0, 16 bytes long.
 Data: <pe&#217; o           > 70 65 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026F98D95F00, 16 bytes long.
 Data: <He&#217; o           > 48 65 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F98D91080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000026F98D95820, 16 bytes long.
 Data: < e&#217; o           > 20 65 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F98D91440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000026F98D95870, 16 bytes long.
 Data: <hd&#217; o           > 68 64 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F98D95B90, 16 bytes long.
 Data: <@d&#217; o           > 40 64 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F98D95AF0, 16 bytes long.
 Data: < d&#217; o           > 18 64 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F98D95C30, 16 bytes long.
 Data: <&#240;c&#217; o           > F0 63 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026F98D96270, 16 bytes long.
 Data: <&#200;c&#217; o           > C8 63 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F98D960E0, 16 bytes long.
 Data: <&#160;c&#217; o           > A0 63 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026F98D95AA0, 16 bytes long.
 Data: <@H&#217; o           > 40 48 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F98D94840, 40 bytes long.
 Data: <&#160;Z&#217; o   &#240;E&#168;&#154;o   > A0 5A D9 98 6F 02 00 00 F0 45 A8 9A 6F 02 00 00 
{260} normal block at 0x0000026F98D95FA0, 16 bytes long.
 Data: < c&#217; o           > 80 63 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026F98D95DC0, 16 bytes long.
 Data: <Xc&#217; o           > 58 63 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F98D91740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000026F98D96090, 16 bytes long.
 Data: <0c&#217; o           > 30 63 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026F98D96330, 992 bytes long.
 Data: < `&#217; o   @ &#217; o   > 90 60 D9 98 6F 02 00 00 40 17 D9 98 6F 02 00 00 
{92} normal block at 0x0000026F98D91500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026F98D8D9B0, 16 bytes long.
 Data: <` &#217; o           > 60 07 D9 98 6F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026F98D90760, 40 bytes long.
 Data: <&#176;&#217;&#216; o     &#217; o   > B0 D9 D8 98 6F 02 00 00 00 15 D9 98 6F 02 00 00 
{69} normal block at 0x0000026F98D8DAA0, 16 bytes long.
 Data: < &#234;/&#195;&#246;           > 80 EA 2F C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F98D8D550, 16 bytes long.
 Data: <@&#233;/&#195;&#246;           > 40 E9 2F C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F98D8D230, 16 bytes long.
 Data: <&#248;W,&#195;&#246;           > F8 57 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F98D8D5F0, 16 bytes long.
 Data: <&#216;W,&#195;&#246;           > D8 57 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F98D8D370, 16 bytes long.
 Data: <P ,&#195;&#246;           > 50 04 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F98D8D140, 16 bytes long.
 Data: <0 ,&#195;&#246;           > 30 04 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F98D8D5A0, 16 bytes long.
 Data: <&#224; ,&#195;&#246;           > E0 02 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F98D8D3C0, 16 bytes long.
 Data: <  ,&#195;&#246;           > 10 04 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026F98D8D320, 16 bytes long.
 Data: <p ,&#195;&#246;           > 70 04 2C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026F98D8D910, 16 bytes long.
 Data: < &#192;*&#195;&#246;           > 18 C0 2A C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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