Task 38613677

Name p38_A04_A08_r0_3-QUICO_ATM_OpenFF_p38-3-6-RND1493_0
Workunit 31566120
Created 16 Apr 2026, 23:56:39 UTC
Sent 16 Apr 2026, 23:56:46 UTC
Report deadline 21 Apr 2026, 23:56:46 UTC
Received 18 Apr 2026, 0:04:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 50 min 58 sec
CPU time 4 hours 48 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.63 MB
Peak swap size 6.90 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:12:52 (6156): wrapper (7.9.26016): starting
20:12:52 (6156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
20:12:54 (6156): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:12:54 (6156): 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\5\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\5\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
02:00:57 (6156): C:/Windows/system32/cmd.exe exited; CPU time 17326.171875
02:00:57 (6156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 254790383 bytes.
Dumping objects ->
{3835326} normal block at 0x0000029042AB4730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000029042AB3E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000029042AB4340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x0000029042AB4030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000029042AB4810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000002904456CED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000029042A893F0, 200 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) : {3835237} normal block at 0x0000029042A900E0, 8 bytes long.
 Data: <   B    > 00 00 A1 42 90 02 00 00 
{3834587} normal block at 0x0000029042A89610, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000029042A8FF00, 8 bytes long.
 Data: <` MD    > 60 18 4D 44 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000029042A90A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029042A75CE0, 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 0x0000029042A85AF0, 16 bytes long.
 Data: <&#200; &#169;B            > C8 1B A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029042A85AA0, 16 bytes long.
 Data: <&#160; &#169;B            > A0 1B A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029042A87520, 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 0x0000029042A86360, 16 bytes long.
 Data: <x &#169;B            > 78 1B A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029042A85A50, 16 bytes long.
 Data: <P &#169;B            > 50 1B A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029042A86040, 16 bytes long.
 Data: <( &#169;B            > 28 1B A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029042A85FA0, 16 bytes long.
 Data: <  &#169;B            > 00 1B A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029042A8B9E0, 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 0x0000029042A85F50, 16 bytes long.
 Data: <x\&#167;B            > 78 5C A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029042A87460, 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 0x0000029042A867C0, 16 bytes long.
 Data: <P\&#167;B            > 50 5C A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029042A86770, 16 bytes long.
 Data: <(\&#167;B            > 28 5C A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029042A85F00, 16 bytes long.
 Data: < \&#167;B            > 00 5C A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029042A85B40, 16 bytes long.
 Data: <&#216;[&#167;B            > D8 5B A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029042A90040, 16 bytes long.
 Data: <&#176;[&#167;B            > B0 5B A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029042A8FFF0, 16 bytes long.
 Data: < [&#167;B            > 88 5B A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029042A86D40, 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 0x0000029042A8FC80, 16 bytes long.
 Data: <`[&#167;B            > 60 5B A7 42 90 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029042A75B60, 320 bytes long.
 Data: < &#252;&#168;B    @m&#168;B    > 80 FC A8 42 90 02 00 00 40 6D A8 42 90 02 00 00 
{269} normal block at 0x0000029042A8FEB0, 16 bytes long.
 Data: <&#224; &#169;B            > E0 1A A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029042A8FC30, 16 bytes long.
 Data: <&#184; &#169;B            > B8 1A A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029042A87700, 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 0x0000029042A901D0, 16 bytes long.
 Data: <  &#169;B            > 90 1A A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029042A87100, 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 0x0000029042A8FE60, 16 bytes long.
 Data: <&#216; &#169;B            > D8 19 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029042A8FBE0, 16 bytes long.
 Data: <&#176; &#169;B            > B0 19 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029042A90220, 16 bytes long.
 Data: <  &#169;B            > 88 19 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029042A8FAF0, 16 bytes long.
 Data: <` &#169;B            > 60 19 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029042A8FB90, 16 bytes long.
 Data: <8 &#169;B            > 38 19 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029042A90180, 16 bytes long.
 Data: <  &#169;B            > 10 19 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029042A8FF50, 16 bytes long.
 Data: <@&#190;&#168;B            > 40 BE A8 42 90 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029042A8BE40, 40 bytes long.
 Data: <P &#168;B    &#208;&#206;VD    > 50 FF A8 42 90 02 00 00 D0 CE 56 44 90 02 00 00 
{255} normal block at 0x0000029042A8FFA0, 16 bytes long.
 Data: <&#240; &#169;B            > F0 18 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029042A8FCD0, 16 bytes long.
 Data: <&#200; &#169;B            > C8 18 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029042A86C80, 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 0x0000029042A8FDC0, 16 bytes long.
 Data: <&#160; &#169;B            > A0 18 A9 42 90 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000029042A918A0, 992 bytes long.
 Data: <&#192;&#253;&#168;B     l&#168;B    > C0 FD A8 42 90 02 00 00 80 6C A8 42 90 02 00 00 
{87} normal block at 0x0000029042A87340, 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 0x0000029042A85CD0, 16 bytes long.
 Data: <p&#185;&#168;B            > 70 B9 A8 42 90 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000029042A8B970, 40 bytes long.
 Data: <&#208;\&#168;B    @s&#168;B    > D0 5C A8 42 90 02 00 00 40 73 A8 42 90 02 00 00 
{64} normal block at 0x0000029042A85D70, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029042A85C80, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029042A86540, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029042A859B0, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029042A86270, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029042A864F0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029042A863B0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029042A85FF0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029042A85C30, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029042A86680, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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