Task 38616474

Name p38_2_A14_A20_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND3100_0
Workunit 31568348
Created 17 Apr 2026, 20:47:45 UTC
Sent 17 Apr 2026, 20:48:01 UTC
Report deadline 22 Apr 2026, 20:48:01 UTC
Received 18 Apr 2026, 7:25:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606440
Run time 10 hours 26 min 23 sec
CPU time 8 hours 51 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,468.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 626.10 MB
Peak swap size 3.70 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:51:14 (7548): wrapper (7.9.26016): starting
13:51:14 (7548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
13:51:17 (7548): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:17 (7548): 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 'G:\ProgramData1\BOINC\slots\10\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 'G:\ProgramData1\BOINC\slots\10\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
00:24:40 (7548): C:/Windows/system32/cmd.exe exited; CPU time 31896.765625
00:24:40 (7548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 515136087 bytes.
Dumping objects ->
{3835219} normal block at 0x000001F370246370, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001F370245F80, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001F370246140, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001F370246300, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001F370246610, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001F371E442B0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001F37028F640, 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) : {3835130} normal block at 0x000001F37023D430, 8 bytes long.
 Data: <   p&#243;   > 00 00 1B 70 F3 01 00 00 
{3834526} normal block at 0x000001F37028D9D0, 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 0x000001F37023D5C0, 8 bytes long.
 Data: < &#213;"p&#243;   > 00 D5 22 70 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001F3702307B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F370231A70, 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 0x000001F370244CD0, 16 bytes long.
 Data: <&#200;]$p&#243;           > C8 5D 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F370244E10, 16 bytes long.
 Data: <&#160;]$p&#243;           > A0 5D 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F370240640, 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 0x000001F370245040, 16 bytes long.
 Data: <x]$p&#243;           > 78 5D 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F370245590, 16 bytes long.
 Data: <P]$p&#243;           > 50 5D 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F370244910, 16 bytes long.
 Data: <(]$p&#243;           > 28 5D 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F370244C80, 16 bytes long.
 Data: < ]$p&#243;           > 00 5D 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F370246290, 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 0x000001F370244870, 16 bytes long.
 Data: <8 #p&#243;           > 38 05 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F370240A00, 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 0x000001F370245400, 16 bytes long.
 Data: <  #p&#243;           > 10 05 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F370244DC0, 16 bytes long.
 Data: <&#232; #p&#243;           > E8 04 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F370244C30, 16 bytes long.
 Data: <&#192; #p&#243;           > C0 04 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F370245090, 16 bytes long.
 Data: <  #p&#243;           > 98 04 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F370244BE0, 16 bytes long.
 Data: <p #p&#243;           > 70 04 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F370244B40, 16 bytes long.
 Data: <H #p&#243;           > 48 04 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F370240400, 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 0x000001F370244AA0, 16 bytes long.
 Data: <  #p&#243;           > 20 04 23 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F370230420, 320 bytes long.
 Data: <&#160;J$p&#243;     $p&#243;   > A0 4A 24 70 F3 01 00 00 00 04 24 70 F3 01 00 00 
{266} normal block at 0x000001F370244D70, 16 bytes long.
 Data: <&#224;\$p&#243;           > E0 5C 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F370244D20, 16 bytes long.
 Data: <&#184;\$p&#243;           > B8 5C 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3702407C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001F370244A50, 16 bytes long.
 Data: < \$p&#243;           > 90 5C 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F370240B20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001F370245360, 16 bytes long.
 Data: <&#216;[$p&#243;           > D8 5B 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F370244820, 16 bytes long.
 Data: <&#176;[$p&#243;           > B0 5B 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F370245310, 16 bytes long.
 Data: < [$p&#243;           > 88 5B 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F3702451D0, 16 bytes long.
 Data: <`[$p&#243;           > 60 5B 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F370244AF0, 16 bytes long.
 Data: <8[$p&#243;           > 38 5B 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F370244B90, 16 bytes long.
 Data: < [$p&#243;           > 10 5B 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F370244FA0, 16 bytes long.
 Data: <@&#236;"p&#243;           > 40 EC 22 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F37022EC40, 40 bytes long.
 Data: <&#160;O$p&#243;   &#176;B&#228;q&#243;   > A0 4F 24 70 F3 01 00 00 B0 42 E4 71 F3 01 00 00 
{252} normal block at 0x000001F370245540, 16 bytes long.
 Data: <&#240;Z$p&#243;           > F0 5A 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F3702455E0, 16 bytes long.
 Data: <&#200;Z$p&#243;           > C8 5A 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F3702403A0, 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 0x000001F370244E60, 16 bytes long.
 Data: <&#160;Z$p&#243;           > A0 5A 24 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001F370245AA0, 992 bytes long.
 Data: <`N$p&#243;   &#160; $p&#243;   > 60 4E 24 70 F3 01 00 00 A0 03 24 70 F3 01 00 00 
{84} normal block at 0x000001F370240A60, 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 0x000001F37023D1B0, 16 bytes long.
 Data: < &#196;"p&#243;           > 00 C4 22 70 F3 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F37022C400, 40 bytes long.
 Data: <&#176;&#209;#p&#243;   ` $p&#243;   > B0 D1 23 70 F3 01 00 00 60 0A 24 70 F3 01 00 00 
{61} normal block at 0x000001F37023D930, 16 bytes long.
 Data: < &#234;)6&#247;           > 80 EA 29 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F37023CDF0, 16 bytes long.
 Data: <@&#233;)6&#247;           > 40 E9 29 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F37023D840, 16 bytes long.
 Data: <&#248;W&6&#247;           > F8 57 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F37023DC50, 16 bytes long.
 Data: <&#216;W&6&#247;           > D8 57 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F37023DBB0, 16 bytes long.
 Data: <P &6&#247;           > 50 04 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F37023D3E0, 16 bytes long.
 Data: <0 &6&#247;           > 30 04 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F37023D0C0, 16 bytes long.
 Data: <&#224; &6&#247;           > E0 02 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F37023D250, 16 bytes long.
 Data: <  &6&#247;           > 10 04 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F37023D7F0, 16 bytes long.
 Data: <p &6&#247;           > 70 04 26 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F37023D340, 16 bytes long.
 Data: < &#192;$6&#247;           > 18 C0 24 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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