Task 38640154

Name p38_3_A18_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND9141_0
Workunit 31587575
Created 1 May 2026, 8:42:28 UTC
Sent 1 May 2026, 8:42:32 UTC
Report deadline 6 May 2026, 8:42:32 UTC
Received 2 May 2026, 6:37:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 5 hours 36 min 39 sec
CPU time 4 hours 41 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.22 MB
Peak swap size 13.17 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:32:39 (2180): wrapper (7.9.26016): starting
02:32:39 (2180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
02:32:40 (2180): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:32:40 (2180): 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\004\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:\BOINC\004\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
08:36:15 (2180): C:/Windows/system32/cmd.exe exited; CPU time 16868.546875
08:36:15 (2180): 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: 584091875 bytes.
Dumping objects ->
{3835245} normal block at 0x000001BE31126650, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001BE32E34060, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001BE32E336A0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001BE32E33D60, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001BE32E34480, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001BE31126500, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001BE3116EF30, 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) : {3835156} normal block at 0x000001BE3111D170, 8 bytes long.
 Data: <   1&#190;   > 00 00 0F 31 BE 01 00 00 
{3834543} normal block at 0x000001BE3116F680, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001BE3111DA80, 8 bytes long.
 Data: < &#213; 1&#190;   > 00 D5 10 31 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001BE31110DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE31111C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001BE311254E0, 16 bytes long.
 Data: < ^ 1&#190;           > 08 5E 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE31124C20, 16 bytes long.
 Data: <&#224;] 1&#190;           > E0 5D 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE31120FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001BE31125170, 16 bytes long.
 Data: <&#184;] 1&#190;           > B8 5D 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE311248B0, 16 bytes long.
 Data: < ] 1&#190;           > 90 5D 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE31125490, 16 bytes long.
 Data: <h] 1&#190;           > 68 5D 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE31125120, 16 bytes long.
 Data: <@] 1&#190;           > 40 5D 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BE31126110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001BE31124860, 16 bytes long.
 Data: <&#232;&#235; 1&#190;           > E8 EB 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE31120560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001BE31124810, 16 bytes long.
 Data: <&#192;&#235; 1&#190;           > C0 EB 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE311255D0, 16 bytes long.
 Data: < &#235; 1&#190;           > 98 EB 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE31124E00, 16 bytes long.
 Data: <p&#235; 1&#190;           > 70 EB 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BE311247C0, 16 bytes long.
 Data: <H&#235; 1&#190;           > 48 EB 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE311250D0, 16 bytes long.
 Data: < &#235; 1&#190;           > 20 EB 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BE31125080, 16 bytes long.
 Data: <&#248;&#234; 1&#190;           > F8 EA 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE31120C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001BE31125030, 16 bytes long.
 Data: <&#208;&#234; 1&#190;           > D0 EA 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE3110EAD0, 320 bytes long.
 Data: <0P 1&#190;      1&#190;   > 30 50 12 31 BE 01 00 00 80 0C 12 31 BE 01 00 00 
{266} normal block at 0x000001BE31125350, 16 bytes long.
 Data: < ] 1&#190;           > 20 5D 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE31124770, 16 bytes long.
 Data: <&#248;\ 1&#190;           > F8 5C 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE311205C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001BE31125580, 16 bytes long.
 Data: <&#208;\ 1&#190;           > D0 5C 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE31120440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001BE31124FE0, 16 bytes long.
 Data: < \ 1&#190;           > 18 5C 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE31124C70, 16 bytes long.
 Data: <&#240;[ 1&#190;           > F0 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE311251C0, 16 bytes long.
 Data: <&#200;[ 1&#190;           > C8 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BE31125530, 16 bytes long.
 Data: <&#160;[ 1&#190;           > A0 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE31124F40, 16 bytes long.
 Data: <x[ 1&#190;           > 78 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BE31125300, 16 bytes long.
 Data: <P[ 1&#190;           > 50 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BE31125440, 16 bytes long.
 Data: <`&#208; 1&#190;           > 60 D0 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BE3110D060, 40 bytes long.
 Data: <@T 1&#190;    e 1&#190;   > 40 54 12 31 BE 01 00 00 00 65 12 31 BE 01 00 00 
{252} normal block at 0x000001BE31124DB0, 16 bytes long.
 Data: <0[ 1&#190;           > 30 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BE311252B0, 16 bytes long.
 Data: < [ 1&#190;           > 08 5B 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BE31120500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001BE31124AE0, 16 bytes long.
 Data: <&#224;Z 1&#190;           > E0 5A 12 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001BE31125AE0, 992 bytes long.
 Data: <&#224;J 1&#190;      1&#190;   > E0 4A 12 31 BE 01 00 00 00 05 12 31 BE 01 00 00 
{84} normal block at 0x000001BE31120F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001BE3111D0D0, 16 bytes long.
 Data: <0&#218; 1&#190;           > 30 DA 10 31 BE 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001BE3110DA30, 40 bytes long.
 Data: <&#208;&#208; 1&#190;      1&#190;   > D0 D0 11 31 BE 01 00 00 80 0F 12 31 BE 01 00 00 
{61} normal block at 0x000001BE3111DAD0, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE3111D530, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE3111D4E0, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BE3111CEF0, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BE3111CE50, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BE3111DB70, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BE3111D5D0, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BE3111D080, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001BE3111D030, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001BE3111CEA0, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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