Task 38619301

Name p38_A30_A33_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND1903_0
Workunit 31570680
Created 18 Apr 2026, 20:39:26 UTC
Sent 18 Apr 2026, 20:39:30 UTC
Report deadline 23 Apr 2026, 20:39:30 UTC
Received 19 Apr 2026, 10:39:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 7 hours 8 min 47 sec
CPU time 6 hours 41 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.04 MB
Peak swap size 12.92 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:12:44 (13060): wrapper (7.9.26016): starting
22:12:44 (13060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
22:12:45 (13060): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:12:45 (13060): 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
05:20:46 (13060): C:/Windows/system32/cmd.exe exited; CPU time 24096.640625
05:20:46 (13060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 300600503 bytes.
Dumping objects ->
{3835567} normal block at 0x000002A922032D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002A922032AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000002A922033010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000002A922032B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000002A922032FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000002A923DE9080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000002A923D924F0, 235 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) : {3835478} normal block at 0x000002A92202D850, 8 bytes long.
 Data: <  R"&#169;   > 00 00 52 22 A9 02 00 00 
{3834701} normal block at 0x000002A923D91DD0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002A92202D940, 8 bytes long.
 Data: <&#208;0 "&#169;   > D0 30 03 22 A9 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A9220213D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A92201F4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002A922034560, 16 bytes long.
 Data: <&#248;L "&#169;           > F8 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A922033DE0, 16 bytes long.
 Data: <&#208;L "&#169;           > D0 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A9220304C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002A9220341A0, 16 bytes long.
 Data: <&#168;L "&#169;           > A8 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A922033840, 16 bytes long.
 Data: < L "&#169;           > 80 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A922034150, 16 bytes long.
 Data: <XL "&#169;           > 58 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A922034380, 16 bytes long.
 Data: <0L "&#169;           > 30 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A92201DA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002A922034510, 16 bytes long.
 Data: <h&#255; "&#169;           > 68 FF 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A922030EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002A9220340B0, 16 bytes long.
 Data: <@&#255; "&#169;           > 40 FF 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A922033CA0, 16 bytes long.
 Data: < &#255; "&#169;           > 18 FF 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A922034240, 16 bytes long.
 Data: <&#240;&#254; "&#169;           > F0 FE 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A922033700, 16 bytes long.
 Data: <&#200;&#254; "&#169;           > C8 FE 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A9220336B0, 16 bytes long.
 Data: <&#160;&#254; "&#169;           > A0 FE 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A922033CF0, 16 bytes long.
 Data: <x&#254; "&#169;           > 78 FE 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A922030340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002A922033C50, 16 bytes long.
 Data: <P&#254; "&#169;           > 50 FE 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A92201FE50, 320 bytes long.
 Data: <P< "&#169;   @  "&#169;   > 50 3C 03 22 A9 02 00 00 40 03 03 22 A9 02 00 00 
{272} normal block at 0x000002A922033A20, 16 bytes long.
 Data: < L "&#169;           > 10 4C 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A922034470, 16 bytes long.
 Data: <&#232;K "&#169;           > E8 4B 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A922030E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002A922034290, 16 bytes long.
 Data: <&#192;K "&#169;           > C0 4B 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A922030E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002A922034330, 16 bytes long.
 Data: < K "&#169;           > 08 4B 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A922033930, 16 bytes long.
 Data: <&#224;J "&#169;           > E0 4A 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A922034060, 16 bytes long.
 Data: <&#184;J "&#169;           > B8 4A 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A9220337F0, 16 bytes long.
 Data: < J "&#169;           > 90 4A 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A922034100, 16 bytes long.
 Data: <hJ "&#169;           > 68 4A 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A9220344C0, 16 bytes long.
 Data: <@J "&#169;           > 40 4A 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A922033AC0, 16 bytes long.
 Data: < &#196; "&#169;           > 20 C4 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A92201C420, 40 bytes long.
 Data: <&#192;: "&#169;     &#222;#&#169;   > C0 3A 03 22 A9 02 00 00 80 90 DE 23 A9 02 00 00 
{258} normal block at 0x000002A922033BB0, 16 bytes long.
 Data: < J "&#169;           > 20 4A 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A922033610, 16 bytes long.
 Data: <&#248;I "&#169;           > F8 49 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A9220302E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002A922034420, 16 bytes long.
 Data: <&#208;I "&#169;           > D0 49 03 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A9220349D0, 992 bytes long.
 Data: < D "&#169;   &#224;  "&#169;   > 20 44 03 22 A9 02 00 00 E0 02 03 22 A9 02 00 00 
{90} normal block at 0x000002A922030820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002A92202D3A0, 16 bytes long.
 Data: <&#160;&#174; "&#169;           > A0 AE 01 22 A9 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002A92201AEA0, 40 bytes long.
 Data: <&#160;&#211; "&#169;      "&#169;   > A0 D3 02 22 A9 02 00 00 20 08 03 22 A9 02 00 00 
{67} normal block at 0x000002A92202D490, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A92202DA30, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A92202D9E0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A92202D0D0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A92202D990, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A92202CB30, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A92202D5D0, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A92202D350, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A92202D210, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A92202D760, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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