Task 38626263

Name MCL1_RE_A07_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND5105_0
Workunit 31576370
Created 24 Apr 2026, 9:06:39 UTC
Sent 24 Apr 2026, 9:07:13 UTC
Report deadline 29 Apr 2026, 9:07:13 UTC
Received 24 Apr 2026, 23:42:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 43 min 49 sec
CPU time 3 hours 43 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 562.15 MB
Peak swap size 24.64 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:13:59 (34080): wrapper (7.9.26016): starting
22:13:59 (34080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A02_0.pdb
QB_A07_A02_0.xml
QB_A07_A02.inpcrd
QB_A07_A02_input.yaml
QB_A07_A02.pdb
QB_A07_A02.prmtop
QB_A07_A02_sys.xml
run.bat
run.sh
22:14:00 (34080): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:14:00 (34080): 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\3\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\3\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
01:42:19 (34080): C:/Windows/system32/cmd.exe exited; CPU time 13429.031250
01:42:19 (34080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 158278368 bytes.
Dumping objects ->
{3835556} normal block at 0x000001B570C1A410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001B570C1A2C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001B570BF5210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x000001B570BF50C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001B570BF5050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x000001B572B76A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001B572B8C760, 85 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) : {3835467} normal block at 0x000001B570BED9F0, 8 bytes long.
 Data: <  ur&#181;   > 00 00 75 72 B5 01 00 00 
{3834685} normal block at 0x000001B572B8D020, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B570BEDB80, 8 bytes long.
 Data: < E&#192;r&#181;   > 90 45 C0 72 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B570BE1930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B570BE1EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B570BF5C20, 16 bytes long.
 Data: <Hk&#191;p&#181;           > 48 6B BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B570BF5CC0, 16 bytes long.
 Data: < k&#191;p&#181;           > 20 6B BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B570BF0D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B570BF5E00, 16 bytes long.
 Data: <&#248;j&#191;p&#181;           > F8 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B570BF5D60, 16 bytes long.
 Data: <&#208;j&#191;p&#181;           > D0 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B570BF6670, 16 bytes long.
 Data: <&#168;j&#191;p&#181;           > A8 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B570BF5B30, 16 bytes long.
 Data: < j&#191;p&#181;           > 80 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B570BF5130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B570BF59A0, 16 bytes long.
 Data: <8 &#190;p&#181;           > 38 0A BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B570BF0E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B570BF63A0, 16 bytes long.
 Data: <  &#190;p&#181;           > 10 0A BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B570BF6620, 16 bytes long.
 Data: <&#232;	&#190;p&#181;           > E8 09 BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B570BF62B0, 16 bytes long.
 Data: <&#192;	&#190;p&#181;           > C0 09 BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B570BF6710, 16 bytes long.
 Data: < 	&#190;p&#181;           > 98 09 BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B570BF5A40, 16 bytes long.
 Data: <p	&#190;p&#181;           > 70 09 BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B570BF5EF0, 16 bytes long.
 Data: <H	&#190;p&#181;           > 48 09 BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B570BF0E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B570BF5AE0, 16 bytes long.
 Data: < 	&#190;p&#181;           > 20 09 BE 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B570BE0920, 320 bytes long.
 Data: <&#224;Z&#191;p&#181;   ` &#191;p&#181;   > E0 5A BF 70 B5 01 00 00 60 0E BF 70 B5 01 00 00 
{273} normal block at 0x000001B570BF5EA0, 16 bytes long.
 Data: <`j&#191;p&#181;           > 60 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B570BF6580, 16 bytes long.
 Data: <8j&#191;p&#181;           > 38 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B570BF1160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B570BF5F90, 16 bytes long.
 Data: < j&#191;p&#181;           > 10 6A BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B570BF0F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B570BF6170, 16 bytes long.
 Data: <Xi&#191;p&#181;           > 58 69 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B570BF65D0, 16 bytes long.
 Data: <0i&#191;p&#181;           > 30 69 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B570BF66C0, 16 bytes long.
 Data: < i&#191;p&#181;           > 08 69 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B570BF5950, 16 bytes long.
 Data: <&#224;h&#191;p&#181;           > E0 68 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B570BF6300, 16 bytes long.
 Data: <&#184;h&#191;p&#181;           > B8 68 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B570BF6210, 16 bytes long.
 Data: < h&#191;p&#181;           > 90 68 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B570BF6530, 16 bytes long.
 Data: <&#176;T&#191;p&#181;           > B0 54 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B570BF54B0, 40 bytes long.
 Data: <0e&#191;p&#181;    j&#183;r&#181;   > 30 65 BF 70 B5 01 00 00 00 6A B7 72 B5 01 00 00 
{259} normal block at 0x000001B570BF5E50, 16 bytes long.
 Data: <ph&#191;p&#181;           > 70 68 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B570BF60D0, 16 bytes long.
 Data: <Hh&#191;p&#181;           > 48 68 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B570BF13A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B570BF5C70, 16 bytes long.
 Data: < h&#191;p&#181;           > 20 68 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B570BF6820, 992 bytes long.
 Data: <p\&#191;p&#181;   &#160; &#191;p&#181;   > 70 5C BF 70 B5 01 00 00 A0 13 BF 70 B5 01 00 00 
{91} normal block at 0x000001B570BF0B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B570BEDAE0, 16 bytes long.
 Data: <`S&#191;p&#181;           > 60 53 BF 70 B5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B570BF5360, 40 bytes long.
 Data: <&#224;&#218;&#190;p&#181;     &#191;p&#181;   > E0 DA BE 70 B5 01 00 00 00 0B BF 70 B5 01 00 00 
{68} normal block at 0x000001B570BEDFE0, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B570BEDC20, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B570BEE120, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B570BED400, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B570BED9A0, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B570BED680, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B570BED540, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B570BED950, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B570BEDF90, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B570BED900, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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