Task 38613770

Name MCL1_A22_A24_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND8948_0
Workunit 31566195
Created 17 Apr 2026, 1:26:16 UTC
Sent 17 Apr 2026, 1:26:20 UTC
Report deadline 22 Apr 2026, 1:26:20 UTC
Received 17 Apr 2026, 21:13:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 19 hours 36 min 54 sec
CPU time 19 hours 17 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.36 MB
Peak swap size 12.59 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:37:24 (45916): wrapper (7.9.26016): starting
21:37:24 (45916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
21:37:25 (45916): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:37:25 (45916): 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\BOINC2\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\BOINC2\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
17:13:03 (45916): C:/Windows/system32/cmd.exe exited; CPU time 69463.875000
17:13:03 (45916): 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: 1459115141 bytes.
Dumping objects ->
{3835346} normal block at 0x000001DA8D237660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000001DA8B55FD10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x000001DA8B55FC30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x000001DA8B560330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001DA8B5602C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x000001DA8D14CD70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001DA8D1AD730, 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) : {3835257} normal block at 0x000001DA8B556FC0, 8 bytes long.
 Data: <  N&#139;&#218;   > 00 00 4E 8B DA 01 00 00 
{3834588} normal block at 0x000001DA8D1AD310, 102 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 0x000001DA8B556750, 8 bytes long.
 Data: <P`# &#218;   > 50 60 23 8D DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DA8B560670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DA8B545D50, 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 0x000001DA8B561A20, 16 bytes long.
 Data: <x;V&#139;&#218;           > 78 3B 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DA8B561520, 16 bytes long.
 Data: <P;V&#139;&#218;           > 50 3B 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA8B55D110, 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 0x000001DA8B5614D0, 16 bytes long.
 Data: <(;V&#139;&#218;           > 28 3B 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DA8B561C50, 16 bytes long.
 Data: < ;V&#139;&#218;           > 00 3B 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DA8B5617A0, 16 bytes long.
 Data: <&#216;:V&#139;&#218;           > D8 3A 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA8B562240, 16 bytes long.
 Data: <&#176;:V&#139;&#218;           > B0 3A 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA8B55FE60, 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 0x000001DA8B561ED0, 16 bytes long.
 Data: <&#232;\T&#139;&#218;           > E8 5C 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA8B55D830, 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 0x000001DA8B561E80, 16 bytes long.
 Data: <&#192;\T&#139;&#218;           > C0 5C 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DA8B562010, 16 bytes long.
 Data: < \T&#139;&#218;           > 98 5C 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA8B5623D0, 16 bytes long.
 Data: <p\T&#139;&#218;           > 70 5C 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DA8B561700, 16 bytes long.
 Data: <H\T&#139;&#218;           > 48 5C 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA8B5620B0, 16 bytes long.
 Data: < \T&#139;&#218;           > 20 5C 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DA8B5617F0, 16 bytes long.
 Data: <&#248;[T&#139;&#218;           > F8 5B 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DA8B55D7D0, 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 0x000001DA8B5621A0, 16 bytes long.
 Data: <&#208;[T&#139;&#218;           > D0 5B 54 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DA8B545BD0, 320 bytes long.
 Data: <&#160;!V&#139;&#218;   &#208;&#215;U&#139;&#218;   > A0 21 56 8B DA 01 00 00 D0 D7 55 8B DA 01 00 00 
{269} normal block at 0x000001DA8B561FC0, 16 bytes long.
 Data: < :V&#139;&#218;           > 90 3A 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DA8B561E30, 16 bytes long.
 Data: <h:V&#139;&#218;           > 68 3A 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA8B55D770, 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 0x000001DA8B561C00, 16 bytes long.
 Data: <@:V&#139;&#218;           > 40 3A 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DA8B55D890, 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 0x000001DA8B5616B0, 16 bytes long.
 Data: < 9V&#139;&#218;           > 88 39 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DA8B561980, 16 bytes long.
 Data: <`9V&#139;&#218;           > 60 39 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DA8B562380, 16 bytes long.
 Data: <89V&#139;&#218;           > 38 39 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DA8B5619D0, 16 bytes long.
 Data: < 9V&#139;&#218;           > 10 39 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA8B561D90, 16 bytes long.
 Data: <&#232;8V&#139;&#218;           > E8 38 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DA8B561660, 16 bytes long.
 Data: <&#192;8V&#139;&#218;           > C0 38 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DA8B561B10, 16 bytes long.
 Data: <  V&#139;&#218;           > 20 00 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DA8B560020, 40 bytes long.
 Data: <  V&#139;&#218;   p&#205;  &#218;   > 10 1B 56 8B DA 01 00 00 70 CD 14 8D DA 01 00 00 
{255} normal block at 0x000001DA8B561B60, 16 bytes long.
 Data: <&#160;8V&#139;&#218;           > A0 38 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DA8B561BB0, 16 bytes long.
 Data: <x8V&#139;&#218;           > 78 38 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DA8B55D0B0, 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 0x000001DA8B561D40, 16 bytes long.
 Data: <P8V&#139;&#218;           > 50 38 56 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DA8B563850, 992 bytes long.
 Data: <@ V&#139;&#218;   &#176;&#208;U&#139;&#218;   > 40 1D 56 8B DA 01 00 00 B0 D0 55 8B DA 01 00 00 
{87} normal block at 0x000001DA8B55D2F0, 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 0x000001DA8B556A20, 16 bytes long.
 Data: < &#253;U&#139;&#218;           > 80 FD 55 8B DA 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DA8B55FD80, 40 bytes long.
 Data: < jU&#139;&#218;   &#240;&#210;U&#139;&#218;   > 20 6A 55 8B DA 01 00 00 F0 D2 55 8B DA 01 00 00 
{64} normal block at 0x000001DA8B556F20, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DA8B557510, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DA8B5569D0, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DA8B556BB0, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DA8B556610, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DA8B556E80, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DA8B556A70, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DA8B556E30, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DA8B5570B0, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DA8B5571F0, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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