Task 38612454

Name MCL1_A06_A34_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND8201_0
Workunit 31565064
Created 16 Apr 2026, 7:27:49 UTC
Sent 16 Apr 2026, 7:27:57 UTC
Report deadline 21 Apr 2026, 7:27:57 UTC
Received 17 Apr 2026, 5:22:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 3 hours 35 min 45 sec
CPU time 3 hours 34 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.73 MB
Peak swap size 6.49 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:46:51 (53360): wrapper (7.9.26016): starting
18:46:51 (53360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A34_0.pdb
QB_A06_A34_0.xml
QB_A06_A34.inpcrd
QB_A06_A34_input.yaml
QB_A06_A34.pdb
QB_A06_A34.prmtop
QB_A06_A34_sys.xml
run.bat
run.sh
18:46:52 (53360): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:46:52 (53360): 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
22:21:27 (53360): C:/Windows/system32/cmd.exe exited; CPU time 12873.000000
22:21:27 (53360): 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: 243042097 bytes.
Dumping objects ->
{3835452} normal block at 0x000001F7B5055200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001F7B5055190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001F7B50557B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001F7B5055740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001F7B50556D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001F7B6D678B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001F7B6D7EF80, 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) : {3835363} normal block at 0x000001F7B504D5C0, 8 bytes long.
 Data: <  U&#181;&#247;   > 00 00 55 B5 F7 01 00 00 
{3834643} normal block at 0x000001F7B6D7EED0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001F7B504D660, 8 bytes long.
 Data: <P&#234; &#181;&#247;   > 50 EA 12 B5 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F7B5040E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F7B5042060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F7B5056300, 16 bytes long.
 Data: <&#168;o &#181;&#247;           > A8 6F 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F7B5055DB0, 16 bytes long.
 Data: < o &#181;&#247;           > 80 6F 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F7B504F890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F7B5056120, 16 bytes long.
 Data: <Xo &#181;&#247;           > 58 6F 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7B5055D10, 16 bytes long.
 Data: <0o &#181;&#247;           > 30 6F 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7B5056C10, 16 bytes long.
 Data: < o &#181;&#247;           > 08 6F 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7B5056620, 16 bytes long.
 Data: <&#224;n &#181;&#247;           > E0 6E 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F7B50552E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F7B50565D0, 16 bytes long.
 Data: < &#244; &#181;&#247;           > 98 F4 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7B5050010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F7B50560D0, 16 bytes long.
 Data: <p&#244; &#181;&#247;           > 70 F4 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F7B5055E50, 16 bytes long.
 Data: <H&#244; &#181;&#247;           > 48 F4 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7B5056080, 16 bytes long.
 Data: < &#244; &#181;&#247;           > 20 F4 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F7B5056A80, 16 bytes long.
 Data: <&#248;&#243; &#181;&#247;           > F8 F3 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F7B50568A0, 16 bytes long.
 Data: <&#208;&#243; &#181;&#247;           > D0 F3 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7B5056030, 16 bytes long.
 Data: <&#168;&#243; &#181;&#247;           > A8 F3 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F7B504FFB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F7B5056850, 16 bytes long.
 Data: < &#243; &#181;&#247;           > 80 F3 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7B503F380, 320 bytes long.
 Data: <Ph &#181;&#247;   &#176;&#255; &#181;&#247;   > 50 68 05 B5 F7 01 00 00 B0 FF 04 B5 F7 01 00 00 
{271} normal block at 0x000001F7B50569E0, 16 bytes long.
 Data: <&#192;n &#181;&#247;           > C0 6E 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7B5055E00, 16 bytes long.
 Data: < n &#181;&#247;           > 98 6E 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F7B50504F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F7B5056580, 16 bytes long.
 Data: <pn &#181;&#247;           > 70 6E 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7B5050310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F7B50564E0, 16 bytes long.
 Data: <&#184;m &#181;&#247;           > B8 6D 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7B50562B0, 16 bytes long.
 Data: < m &#181;&#247;           > 90 6D 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7B5056440, 16 bytes long.
 Data: <hm &#181;&#247;           > 68 6D 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F7B5056800, 16 bytes long.
 Data: <@m &#181;&#247;           > 40 6D 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7B5055CC0, 16 bytes long.
 Data: < m &#181;&#247;           > 18 6D 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7B5056260, 16 bytes long.
 Data: <&#240;l &#181;&#247;           > F0 6C 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7B5056760, 16 bytes long.
 Data: <&#176;P &#181;&#247;           > B0 50 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F7B50550B0, 40 bytes long.
 Data: <`g &#181;&#247;   &#176;x&#214;&#182;&#247;   > 60 67 05 B5 F7 01 00 00 B0 78 D6 B6 F7 01 00 00 
{257} normal block at 0x000001F7B5055D60, 16 bytes long.
 Data: <&#208;l &#181;&#247;           > D0 6C 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F7B5055F90, 16 bytes long.
 Data: <&#168;l &#181;&#247;           > A8 6C 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F7B504FE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F7B5055EF0, 16 bytes long.
 Data: < l &#181;&#247;           > 80 6C 05 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F7B5056C80, 992 bytes long.
 Data: <&#240;^ &#181;&#247;    &#254; &#181;&#247;   > F0 5E 05 B5 F7 01 00 00 90 FE 04 B5 F7 01 00 00 
{89} normal block at 0x000001F7B50503D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F7B504DE80, 16 bytes long.
 Data: <P&#229; &#181;&#247;           > 50 E5 03 B5 F7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F7B503E550, 40 bytes long.
 Data: < &#222; &#181;&#247;   &#208;  &#181;&#247;   > 80 DE 04 B5 F7 01 00 00 D0 03 05 B5 F7 01 00 00 
{66} normal block at 0x000001F7B504DB10, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F7B504DDE0, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F7B504D8E0, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F7B504DAC0, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F7B504DA70, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F7B504DD90, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F7B504E010, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F7B504DD40, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F7B504DFC0, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F7B504D750, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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