Task 38628955

Name MCL1_RE_A07_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND5105_0
Workunit 31578517
Created 24 Apr 2026, 23:42:49 UTC
Sent 24 Apr 2026, 23:42:55 UTC
Report deadline 29 Apr 2026, 23:42:55 UTC
Received 25 Apr 2026, 20:55:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 47 min 56 sec
CPU time 3 hours 47 min 56 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 558.68 MB
Peak swap size 24.64 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:18:33 (4736): wrapper (7.9.26016): starting
19:18:33 (4736): 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
19:18:34 (4736): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:18:34 (4736): 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
22:55:24 (4736): C:/Windows/system32/cmd.exe exited; CPU time 13676.390625
22:55:24 (4736): 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: 404460680 bytes.
Dumping objects ->
{3835556} normal block at 0x000002775C354CA0, 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 0x000002775A3266F0, 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 0x000002775A326680, 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 0x000002775A3265A0, 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 0x000002775A326530, 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 0x000002775C2FCB00, 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 0x000002775C30DE20, 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 0x000002775A31EFD0, 8 bytes long.
 Data: <  &#248;[w   > 00 00 F8 5B 77 02 00 00 
{3834685} normal block at 0x000002775C30D920, 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 0x000002775A31E940, 8 bytes long.
 Data: <@[8\w   > 40 5B 38 5C 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002775A312710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002775A312BC0, 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 0x000002775A326CA0, 16 bytes long.
 Data: <x}2Zw           > 78 7D 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002775A327100, 16 bytes long.
 Data: <P}2Zw           > 50 7D 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002775A322250, 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 0x000002775A326FC0, 16 bytes long.
 Data: <(}2Zw           > 28 7D 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002775A327600, 16 bytes long.
 Data: < }2Zw           > 00 7D 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002775A327510, 16 bytes long.
 Data: <&#216;|2Zw           > D8 7C 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002775A327560, 16 bytes long.
 Data: <&#176;|2Zw           > B0 7C 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002775A326760, 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 0x000002775A326930, 16 bytes long.
 Data: <h_2Zw           > 68 5F 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002775A322490, 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 0x000002775A327420, 16 bytes long.
 Data: <@_2Zw           > 40 5F 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002775A327380, 16 bytes long.
 Data: < _2Zw           > 18 5F 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002775A326C50, 16 bytes long.
 Data: <&#240;^2Zw           > F0 5E 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002775A327830, 16 bytes long.
 Data: <&#200;^2Zw           > C8 5E 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002775A327330, 16 bytes long.
 Data: <&#160;^2Zw           > A0 5E 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002775A327150, 16 bytes long.
 Data: <x^2Zw           > 78 5E 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002775A321C50, 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 0x000002775A326C00, 16 bytes long.
 Data: <P^2Zw           > 50 5E 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002775A325E50, 320 bytes long.
 Data: < l2Zw   P 2Zw   > 00 6C 32 5A 77 02 00 00 50 1C 32 5A 77 02 00 00 
{273} normal block at 0x000002775A326F70, 16 bytes long.
 Data: < |2Zw           > 90 7C 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002775A326DE0, 16 bytes long.
 Data: <h|2Zw           > 68 7C 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002775A3225B0, 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 0x000002775A327240, 16 bytes long.
 Data: <@|2Zw           > 40 7C 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002775A3221F0, 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 0x000002775A326CF0, 16 bytes long.
 Data: < {2Zw           > 88 7B 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002775A3275B0, 16 bytes long.
 Data: <`{2Zw           > 60 7B 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002775A3271F0, 16 bytes long.
 Data: <8{2Zw           > 38 7B 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002775A3271A0, 16 bytes long.
 Data: < {2Zw           > 10 7B 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002775A3269D0, 16 bytes long.
 Data: <&#232;z2Zw           > E8 7A 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002775A326D90, 16 bytes long.
 Data: <&#192;z2Zw           > C0 7A 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002775A3272E0, 16 bytes long.
 Data: < b2Zw           > 90 62 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002775A326290, 40 bytes long.
 Data: <&#224;r2Zw    &#203;/\w   > E0 72 32 5A 77 02 00 00 00 CB 2F 5C 77 02 00 00 
{259} normal block at 0x000002775A327290, 16 bytes long.
 Data: <&#160;z2Zw           > A0 7A 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002775A326E80, 16 bytes long.
 Data: <xz2Zw           > 78 7A 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002775A3220D0, 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 0x000002775A3277E0, 16 bytes long.
 Data: <Pz2Zw           > 50 7A 32 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002775A327A50, 992 bytes long.
 Data: <&#224;w2Zw   &#208; 2Zw   > E0 77 32 5A 77 02 00 00 D0 20 32 5A 77 02 00 00 
{91} normal block at 0x000002775A3219B0, 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 0x000002775A31E3A0, 16 bytes long.
 Data: <&#240;&#210;0Zw           > F0 D2 30 5A 77 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002775A30D2F0, 40 bytes long.
 Data: <&#160;&#227;1Zw   &#176; 2Zw   > A0 E3 31 5A 77 02 00 00 B0 19 32 5A 77 02 00 00 
{68} normal block at 0x000002775A31E620, 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 0x000002775A31E1C0, 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 0x000002775A31E800, 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 0x000002775A31E2B0, 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 0x000002775A31F020, 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 0x000002775A31E350, 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 0x000002775A31ED50, 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 0x000002775A31EB20, 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 0x000002775A31EA30, 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 0x000002775A31EA80, 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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