Task 38612979

Name p38_A21_A11_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND5435_0
Workunit 31565531
Created 16 Apr 2026, 14:22:17 UTC
Sent 16 Apr 2026, 14:22:21 UTC
Report deadline 21 Apr 2026, 14:22:21 UTC
Received 17 Apr 2026, 15:24:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 7 hours 46 min 45 sec
CPU time 7 hours 46 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.72 MB
Peak swap size 18.96 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
09:52:03 (28512): wrapper (7.9.26016): starting
09:52:03 (28512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
09:52:05 (28512): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:52:05 (28512): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
17:23:36 (28512): C:/Windows/system32/cmd.exe exited; CPU time 28005.312500
17:23:36 (28512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 825670961 bytes.
Dumping objects ->
{3835280} normal block at 0x00000195193B80D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x000001951B2A5520, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x000001951B2A4E00, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x000001951B2A5CA0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x000001951B2A5340, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x00000195193B8A00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x00000195193DEC50, 140 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) : {3835191} normal block at 0x0000019519389DE0, 8 bytes long.
 Data: <  5 &#149;   > 00 00 35 19 95 01 00 00 
{3834554} normal block at 0x00000195193DF540, 140 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 0x0000019519389D40, 8 bytes long.
 Data: <&#160;8. &#149;   > A0 38 2E 1B 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000019519393AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001951937ADB0, 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 0x00000195193956C0, 16 bytes long.
 Data: <&#216;\9 &#149;           > D8 5C 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019519395670, 16 bytes long.
 Data: <&#176;\9 &#149;           > B0 5C 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001951938F960, 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 0x0000019519395620, 16 bytes long.
 Data: < \9 &#149;           > 88 5C 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000195193955D0, 16 bytes long.
 Data: <`\9 &#149;           > 60 5C 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000195193950D0, 16 bytes long.
 Data: <8\9 &#149;           > 38 5C 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019519395580, 16 bytes long.
 Data: < \9 &#149;           > 10 5C 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001951938E1B0, 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 0x00000195193953F0, 16 bytes long.
 Data: < &#232;7 &#149;           > 88 E8 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001951938F5A0, 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 0x0000019519394B80, 16 bytes long.
 Data: <`&#232;7 &#149;           > 60 E8 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019519395530, 16 bytes long.
 Data: <8&#232;7 &#149;           > 38 E8 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019519395260, 16 bytes long.
 Data: < &#232;7 &#149;           > 10 E8 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019519394BD0, 16 bytes long.
 Data: <&#232;&#231;7 &#149;           > E8 E7 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019519395800, 16 bytes long.
 Data: <&#192;&#231;7 &#149;           > C0 E7 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019519394F40, 16 bytes long.
 Data: < &#231;7 &#149;           > 98 E7 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001951938FDE0, 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 0x00000195193951C0, 16 bytes long.
 Data: <p&#231;7 &#149;           > 70 E7 37 19 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001951937E770, 320 bytes long.
 Data: <&#192;Q9 &#149;   &#224;&#253;8 &#149;   > C0 51 39 19 95 01 00 00 E0 FD 38 19 95 01 00 00 
{270} normal block at 0x0000019519395490, 16 bytes long.
 Data: <&#240;[9 &#149;           > F0 5B 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019519394F90, 16 bytes long.
 Data: <&#200;[9 &#149;           > C8 5B 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001951938F9C0, 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 0x0000019519394DB0, 16 bytes long.
 Data: <&#160;[9 &#149;           > A0 5B 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001951938FA80, 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 0x0000019519394A90, 16 bytes long.
 Data: <&#232;Z9 &#149;           > E8 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000195193949F0, 16 bytes long.
 Data: <&#192;Z9 &#149;           > C0 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019519395440, 16 bytes long.
 Data: < Z9 &#149;           > 98 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019519395940, 16 bytes long.
 Data: <pZ9 &#149;           > 70 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019519394EF0, 16 bytes long.
 Data: <HZ9 &#149;           > 48 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019519395350, 16 bytes long.
 Data: < Z9 &#149;           > 20 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019519394D60, 16 bytes long.
 Data: <&#208;&#224;8 &#149;           > D0 E0 38 19 95 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001951938E0D0, 40 bytes long.
 Data: <`M9 &#149;    &#138;; &#149;   > 60 4D 39 19 95 01 00 00 00 8A 3B 19 95 01 00 00 
{256} normal block at 0x0000019519395300, 16 bytes long.
 Data: < Z9 &#149;           > 00 5A 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019519394A40, 16 bytes long.
 Data: <&#216;Y9 &#149;           > D8 59 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001951938FFC0, 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 0x0000019519394CC0, 16 bytes long.
 Data: <&#176;Y9 &#149;           > B0 59 39 19 95 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000195193959B0, 992 bytes long.
 Data: <&#192;L9 &#149;   &#192;&#255;8 &#149;   > C0 4C 39 19 95 01 00 00 C0 FF 38 19 95 01 00 00 
{88} normal block at 0x000001951938FA20, 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 0x00000195193895C0, 16 bytes long.
 Data: <`&#224;8 &#149;           > 60 E0 38 19 95 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001951938E060, 40 bytes long.
 Data: <&#192;&#149;8 &#149;    &#250;8 &#149;   > C0 95 38 19 95 01 00 00 20 FA 38 19 95 01 00 00 
{65} normal block at 0x00000195193891B0, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019519389160, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000195193893E0, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019519389B60, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019519389110, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000195193899D0, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001951938A010, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019519389F20, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000195193890C0, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000195193897A0, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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