Task 38641372

Name p38_2_A04_A29_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND8413_0
Workunit 31588557
Created 2 May 2026, 14:04:32 UTC
Sent 2 May 2026, 14:04:32 UTC
Report deadline 7 May 2026, 14:04:32 UTC
Received 3 May 2026, 9:32:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 19 hours 26 min 58 sec
CPU time 18 hours 45 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.73 MB
Peak swap size 6.72 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:07:28 (20528): wrapper (7.9.26016): starting
10:07:28 (20528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
10:07:31 (20528): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:31 (20528): 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
05:31:54 (20528): C:/Windows/system32/cmd.exe exited; CPU time 67552.234375
05:31:54 (20528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 859124183 bytes.
Dumping objects ->
{3835209} normal block at 0x0000021476B369A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000021476B36BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021476B35E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x0000021476B35DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000021476B36380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x00000214785DBB50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x000002147863DCD0, 102 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) : {3835120} normal block at 0x0000021476B05520, 8 bytes long.
 Data: <  :x    > 00 00 3A 78 14 02 00 00 
{3834523} normal block at 0x000002147863D6A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021476B058E0, 8 bytes long.
 Data: < &#154;Ux    > 00 9A 55 78 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021476B119D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021476AFADB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021476B13370, 16 bytes long.
 Data: < <&#177;v            > 08 3C B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021476B130A0, 16 bytes long.
 Data: <&#224;;&#177;v            > E0 3B B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021476B0C460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021476B12970, 16 bytes long.
 Data: <&#184;;&#177;v            > B8 3B B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021476B13870, 16 bytes long.
 Data: < ;&#177;v            > 90 3B B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021476B12F60, 16 bytes long.
 Data: <h;&#177;v            > 68 3B B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021476B13780, 16 bytes long.
 Data: <@;&#177;v            > 40 3B B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021476B0A4B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021476B13820, 16 bytes long.
 Data: <&#168;&#177;&#176;v            > A8 B1 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021476B0C880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021476B13000, 16 bytes long.
 Data: < &#177;&#176;v            > 80 B1 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021476B13730, 16 bytes long.
 Data: <X&#177;&#176;v            > 58 B1 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021476B12D30, 16 bytes long.
 Data: <0&#177;&#176;v            > 30 B1 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021476B130F0, 16 bytes long.
 Data: < &#177;&#176;v            > 08 B1 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021476B136E0, 16 bytes long.
 Data: <&#224;&#176;&#176;v            > E0 B0 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021476B12C90, 16 bytes long.
 Data: <&#184;&#176;&#176;v            > B8 B0 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021476B0C8E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021476B12B50, 16 bytes long.
 Data: < &#176;&#176;v            > 90 B0 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021476B0B090, 320 bytes long.
 Data: <P+&#177;v    &#224;&#200;&#176;v    > 50 2B B1 76 14 02 00 00 E0 C8 B0 76 14 02 00 00 
{268} normal block at 0x0000021476B12BF0, 16 bytes long.
 Data: < ;&#177;v            > 20 3B B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021476B13050, 16 bytes long.
 Data: <&#248;:&#177;v            > F8 3A B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021476B0CB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021476B12D80, 16 bytes long.
 Data: <&#208;:&#177;v            > D0 3A B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021476B0CFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021476B12AB0, 16 bytes long.
 Data: < :&#177;v            > 18 3A B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021476B12B00, 16 bytes long.
 Data: <&#240;9&#177;v            > F0 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021476B12EC0, 16 bytes long.
 Data: <&#200;9&#177;v            > C8 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021476B13230, 16 bytes long.
 Data: <&#160;9&#177;v            > A0 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021476B12A10, 16 bytes long.
 Data: <x9&#177;v            > 78 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021476B12E70, 16 bytes long.
 Data: <P9&#177;v            > 50 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021476B129C0, 16 bytes long.
 Data: <@&#164;&#176;v            > 40 A4 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021476B0A440, 40 bytes long.
 Data: <&#192;)&#177;v    P&#187;]x    > C0 29 B1 76 14 02 00 00 50 BB 5D 78 14 02 00 00 
{254} normal block at 0x0000021476B12DD0, 16 bytes long.
 Data: <09&#177;v            > 30 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021476B13690, 16 bytes long.
 Data: < 9&#177;v            > 08 39 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021476B0C400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021476B132D0, 16 bytes long.
 Data: <&#224;8&#177;v            > E0 38 B1 76 14 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021476B138E0, 992 bytes long.
 Data: <&#208;2&#177;v     &#196;&#176;v    > D0 32 B1 76 14 02 00 00 00 C4 B0 76 14 02 00 00 
{86} normal block at 0x0000021476B0D0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021476B056B0, 16 bytes long.
 Data: < &#162;&#176;v            > 10 A2 B0 76 14 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021476B0A210, 40 bytes long.
 Data: <&#176;V&#176;v    &#192;&#208;&#176;v    > B0 56 B0 76 14 02 00 00 C0 D0 B0 76 14 02 00 00 
{63} normal block at 0x0000021476B06060, 16 bytes long.
 Data: < &#234;^ &#246;           > 80 EA 5E 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021476B05C50, 16 bytes long.
 Data: <@&#233;^ &#246;           > 40 E9 5E 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021476B05610, 16 bytes long.
 Data: <&#248;W[ &#246;           > F8 57 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021476B05CF0, 16 bytes long.
 Data: <&#216;W[ &#246;           > D8 57 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021476B05570, 16 bytes long.
 Data: <P [ &#246;           > 50 04 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021476B055C0, 16 bytes long.
 Data: <0 [ &#246;           > 30 04 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021476B05ED0, 16 bytes long.
 Data: <&#224; [ &#246;           > E0 02 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021476B05FC0, 16 bytes long.
 Data: <  [ &#246;           > 10 04 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021476B05DE0, 16 bytes long.
 Data: <p [ &#246;           > 70 04 5B 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021476B05390, 16 bytes long.
 Data: < &#192;Y &#246;           > 18 C0 59 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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