Task 38610729

Name p38_A27_A25_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND2261_0
Workunit 31563580
Created 15 Apr 2026, 12:35:08 UTC
Sent 15 Apr 2026, 12:35:13 UTC
Report deadline 20 Apr 2026, 12:35:13 UTC
Received 15 Apr 2026, 19:06:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 6 hours 30 min 50 sec
CPU time 6 hours 34 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.97 MB
Peak swap size 24.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:40:41 (21360): wrapper (7.9.26016): starting
14:40:41 (21360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
14:40:42 (21360): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:40:42 (21360): 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\41\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\41\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
21:10:24 (21360): C:/Windows/system32/cmd.exe exited; CPU time 23688.421875
21:10:24 (21360): 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: 378184270 bytes.
Dumping objects ->
{3835226} normal block at 0x000001AC72F4B090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001AC70F91F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001AC70F91EA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001AC70F91F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001AC70F91E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001AC72EEA630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001AC72F49170, 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) : {3835137} normal block at 0x000001AC70F8C370, 8 bytes long.
 Data: <  &#170;r&#172;   > 00 00 AA 72 AC 01 00 00 
{3834532} normal block at 0x000001AC72F49A30, 85 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 0x000001AC70F8C190, 8 bytes long.
 Data: <`=&#235;r&#172;   > 60 3D EB 72 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AC70F8A740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC70F856C0, 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 0x000001AC70F92BD0, 16 bytes long.
 Data: <&#216;>&#249;p&#172;           > D8 3E F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC70F938F0, 16 bytes long.
 Data: <&#176;>&#249;p&#172;           > B0 3E F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC70F90FB0, 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 0x000001AC70F92B30, 16 bytes long.
 Data: < >&#249;p&#172;           > 88 3E F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC70F93800, 16 bytes long.
 Data: <`>&#249;p&#172;           > 60 3E F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC70F93670, 16 bytes long.
 Data: <8>&#249;p&#172;           > 38 3E F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC70F92CC0, 16 bytes long.
 Data: < >&#249;p&#172;           > 10 3E F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC70F92140, 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 0x000001AC70F93580, 16 bytes long.
 Data: <&#200; &#249;p&#172;           > C8 1C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC70F91070, 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 0x000001AC70F93170, 16 bytes long.
 Data: <&#160; &#249;p&#172;           > A0 1C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC70F92AE0, 16 bytes long.
 Data: <x &#249;p&#172;           > 78 1C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC70F92FE0, 16 bytes long.
 Data: <P &#249;p&#172;           > 50 1C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC70F937B0, 16 bytes long.
 Data: <( &#249;p&#172;           > 28 1C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC70F92DB0, 16 bytes long.
 Data: <  &#249;p&#172;           > 00 1C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC70F92E50, 16 bytes long.
 Data: <&#216; &#249;p&#172;           > D8 1B F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC70F91910, 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 0x000001AC70F92EF0, 16 bytes long.
 Data: <&#176; &#249;p&#172;           > B0 1B F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC70F91BB0, 320 bytes long.
 Data: <&#240;.&#249;p&#172;     &#249;p&#172;   > F0 2E F9 70 AC 01 00 00 10 19 F9 70 AC 01 00 00 
{270} normal block at 0x000001AC70F93530, 16 bytes long.
 Data: <&#240;=&#249;p&#172;           > F0 3D F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC70F92C20, 16 bytes long.
 Data: <&#200;=&#249;p&#172;           > C8 3D F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC70F911F0, 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 0x000001AC70F93440, 16 bytes long.
 Data: <&#160;=&#249;p&#172;           > A0 3D F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC70F91190, 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 0x000001AC70F92A40, 16 bytes long.
 Data: <&#232;<&#249;p&#172;           > E8 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC70F93940, 16 bytes long.
 Data: <&#192;<&#249;p&#172;           > C0 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC70F93120, 16 bytes long.
 Data: < <&#249;p&#172;           > 98 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC70F93710, 16 bytes long.
 Data: <p<&#249;p&#172;           > 70 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC70F92EA0, 16 bytes long.
 Data: <H<&#249;p&#172;           > 48 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC70F92A90, 16 bytes long.
 Data: < <&#249;p&#172;           > 20 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC70F93760, 16 bytes long.
 Data: <&#208; &#249;p&#172;           > D0 20 F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC70F920D0, 40 bytes long.
 Data: <`7&#249;p&#172;   0&#166;&#238;r&#172;   > 60 37 F9 70 AC 01 00 00 30 A6 EE 72 AC 01 00 00 
{256} normal block at 0x000001AC70F93300, 16 bytes long.
 Data: < <&#249;p&#172;           > 00 3C F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AC70F934E0, 16 bytes long.
 Data: <&#216;;&#249;p&#172;           > D8 3B F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC70F90F50, 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 0x000001AC70F93490, 16 bytes long.
 Data: <&#176;;&#249;p&#172;           > B0 3B F9 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AC70F93BB0, 992 bytes long.
 Data: < 4&#249;p&#172;   P &#249;p&#172;   > 90 34 F9 70 AC 01 00 00 50 0F F9 70 AC 01 00 00 
{88} normal block at 0x000001AC70F91610, 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 0x000001AC70F8CA50, 16 bytes long.
 Data: < &#187;&#248;p&#172;           > 80 BB F8 70 AC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AC70F8BB80, 40 bytes long.
 Data: <P&#202;&#248;p&#172;     &#249;p&#172;   > 50 CA F8 70 AC 01 00 00 10 16 F9 70 AC 01 00 00 
{65} normal block at 0x000001AC70F8C280, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC70F8BE70, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC70F8BEC0, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC70F8CB40, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC70F8C410, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC70F8C730, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC70F8C8C0, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC70F8C1E0, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC70F8C870, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC70F8BDD0, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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