Task 38617643

Name p38_2_A12_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND6408_1
Workunit 31569248
Created 18 Apr 2026, 6:05:40 UTC
Sent 18 Apr 2026, 6:05:41 UTC
Report deadline 23 Apr 2026, 6:05:41 UTC
Received 18 Apr 2026, 11:35:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 5 hours 29 min 46 sec
CPU time 5 hours 9 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.05 MB
Peak swap size 6.85 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:06:47 (15016): wrapper (7.9.26016): starting
08:06:47 (15016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
08:06:48 (15016): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:06:48 (15016): 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
13:35:31 (15016): C:/Windows/system32/cmd.exe exited; CPU time 18587.890625
13:35:31 (15016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 284201329 bytes.
Dumping objects ->
{3835276} normal block at 0x0000019046751640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000019046750840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000019046751480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000019046750B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000190467507D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x00000190467FBBD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x0000019044D671D0, 8 bytes long.
 Data: <  &#206;D    > 00 00 CE 44 90 01 00 00 
{3833947} normal block at 0x0000019044D66DC0, 8 bytes long.
 Data: < e&#137;F    > 90 65 89 46 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019044D711C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019044D5AF90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000019044D72D40, 16 bytes long.
 Data: <&#248;7&#215;D            > F8 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019044D72F20, 16 bytes long.
 Data: <&#208;7&#215;D            > D0 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019044D6D5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000019044D72200, 16 bytes long.
 Data: <&#168;7&#215;D            > A8 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019044D72E80, 16 bytes long.
 Data: < 7&#215;D            > 80 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019044D72430, 16 bytes long.
 Data: <X7&#215;D            > 58 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019044D72C00, 16 bytes long.
 Data: <07&#215;D            > 30 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019044D6B550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000019044D727F0, 16 bytes long.
 Data: < &#198;&#214;D            > 08 C6 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019044D6D170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000019044D721B0, 16 bytes long.
 Data: <&#224;&#197;&#214;D            > E0 C5 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019044D722F0, 16 bytes long.
 Data: <&#184;&#197;&#214;D            > B8 C5 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019044D727A0, 16 bytes long.
 Data: < &#197;&#214;D            > 90 C5 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019044D72750, 16 bytes long.
 Data: <h&#197;&#214;D            > 68 C5 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019044D72700, 16 bytes long.
 Data: <@&#197;&#214;D            > 40 C5 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019044D72E30, 16 bytes long.
 Data: < &#197;&#214;D            > 18 C5 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019044D6D0B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000019044D72BB0, 16 bytes long.
 Data: <&#240;&#196;&#214;D            > F0 C4 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019044D6C4F0, 320 bytes long.
 Data: <&#176;+&#215;D    &#176;&#208;&#214;D    > B0 2B D7 44 90 01 00 00 B0 D0 D6 44 90 01 00 00 
{269} normal block at 0x0000019044D72AC0, 16 bytes long.
 Data: < 7&#215;D            > 10 37 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019044D72A70, 16 bytes long.
 Data: <&#232;6&#215;D            > E8 36 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019044D6D530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000019044D723E0, 16 bytes long.
 Data: <&#192;6&#215;D            > C0 36 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019044D6D590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000019044D72FC0, 16 bytes long.
 Data: < 6&#215;D            > 08 36 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019044D72CF0, 16 bytes long.
 Data: <&#224;5&#215;D            > E0 35 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019044D72F70, 16 bytes long.
 Data: <&#184;5&#215;D            > B8 35 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019044D726B0, 16 bytes long.
 Data: < 5&#215;D            > 90 35 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019044D72C50, 16 bytes long.
 Data: <h5&#215;D            > 68 35 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019044D72160, 16 bytes long.
 Data: <@5&#215;D            > 40 35 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019044D72A20, 16 bytes long.
 Data: <&#208;&#184;&#214;D            > D0 B8 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019044D6B8D0, 40 bytes long.
 Data: < *&#215;D    &#208;&#187; F    > 20 2A D7 44 90 01 00 00 D0 BB 7F 46 90 01 00 00 
{255} normal block at 0x0000019044D72660, 16 bytes long.
 Data: < 5&#215;D            > 20 35 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019044D72610, 16 bytes long.
 Data: <&#248;4&#215;D            > F8 34 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019044D6CCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000019044D72110, 16 bytes long.
 Data: <&#208;4&#215;D            > D0 34 D7 44 90 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019044D734D0, 992 bytes long.
 Data: < !&#215;D    &#240;&#204;&#214;D    > 10 21 D7 44 90 01 00 00 F0 CC D6 44 90 01 00 00 
{87} normal block at 0x0000019044D6D470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000019044D66FA0, 16 bytes long.
 Data: <@&#178;&#214;D            > 40 B2 D6 44 90 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019044D6B240, 40 bytes long.
 Data: <&#160;o&#214;D    p&#212;&#214;D    > A0 6F D6 44 90 01 00 00 70 D4 D6 44 90 01 00 00 
{64} normal block at 0x0000019044D66AF0, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019044D66E10, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019044D66780, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019044D66820, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019044D673B0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019044D66D70, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019044D66AA0, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019044D67270, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019044D66C80, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019044D67130, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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