Task 38604432

Name MCL1_A28_A39_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND2027_0
Workunit 31558555
Created 12 Apr 2026, 2:31:22 UTC
Sent 12 Apr 2026, 2:31:29 UTC
Report deadline 17 Apr 2026, 2:31:29 UTC
Received 13 Apr 2026, 3:47:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 4 hours 39 min 10 sec
CPU time 3 hours 30 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.14 MB
Peak swap size 11.11 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:45:34 (28076): wrapper (7.9.26016): starting
00:45:34 (28076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A39_0.pdb
QB_A28_A39_0.xml
QB_A28_A39.inpcrd
QB_A28_A39_input.yaml
QB_A28_A39.pdb
QB_A28_A39.prmtop
QB_A28_A39_sys.xml
run.bat
run.sh
00:45:50 (28076): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:45:50 (28076): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:46:30 (28076): C:/Windows/system32/cmd.exe exited; CPU time 12650.359375
05:46:30 (28076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 430350361 bytes.
Dumping objects ->
{3835217} normal block at 0x000001B52D5807D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x000001B52D6C2850, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x000001B52D6C3DB0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835184} normal block at 0x000001B52D6C3BD0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x000001B52D6C27F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x000001B52D581410, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x000001B52D5A01E0, 140 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) : {3835128} normal block at 0x000001B52B997220, 8 bytes long.
 Data: <  &#147;+&#181;   > 00 00 93 2B B5 01 00 00 
{3834530} normal block at 0x000001B52D5A0C70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B52B996AA0, 8 bytes long.
 Data: <&#160; &#162;+&#181;   > A0 0C A2 2B B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B52B9A1120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B52B99C520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B52B9A29D0, 16 bytes long.
 Data: < 8&#154;+&#181;           > 98 38 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B52B9A2980, 16 bytes long.
 Data: <p8&#154;+&#181;           > 70 38 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B52B99C970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B52B9A2930, 16 bytes long.
 Data: <H8&#154;+&#181;           > 48 38 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B52B9A27F0, 16 bytes long.
 Data: < 8&#154;+&#181;           > 20 38 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B52B9A2750, 16 bytes long.
 Data: <&#248;7&#154;+&#181;           > F8 37 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B52B9A2660, 16 bytes long.
 Data: <&#208;7&#154;+&#181;           > D0 37 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B52B99B820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B52B9A2E80, 16 bytes long.
 Data: <x&#180; +&#181;           > 78 B4 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B52B99D4B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B52B9A2610, 16 bytes long.
 Data: <P&#180; +&#181;           > 50 B4 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B52B9A3010, 16 bytes long.
 Data: <(&#180; +&#181;           > 28 B4 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B52B9A27A0, 16 bytes long.
 Data: < &#180; +&#181;           > 00 B4 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B52B9A25C0, 16 bytes long.
 Data: <&#216;&#179; +&#181;           > D8 B3 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B52B9A2520, 16 bytes long.
 Data: <&#176;&#179; +&#181;           > B0 B3 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B52B9A2AC0, 16 bytes long.
 Data: < &#179; +&#181;           > 88 B3 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B52B99D090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B52B9A26B0, 16 bytes long.
 Data: <`&#179; +&#181;           > 60 B3 98 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B52B98B360, 320 bytes long.
 Data: <&#176;&&#154;+&#181;    &#208; +&#181;   > B0 26 9A 2B B5 01 00 00 90 D0 99 2B B5 01 00 00 
{270} normal block at 0x000001B52B9A2DE0, 16 bytes long.
 Data: <&#176;7&#154;+&#181;           > B0 37 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B52B9A2C50, 16 bytes long.
 Data: < 7&#154;+&#181;           > 88 37 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B52B99CC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B52B9A2250, 16 bytes long.
 Data: <`7&#154;+&#181;           > 60 37 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B52B99D690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B52B9A2D90, 16 bytes long.
 Data: <&#168;6&#154;+&#181;           > A8 36 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B52B9A24D0, 16 bytes long.
 Data: < 6&#154;+&#181;           > 80 36 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B52B9A2A70, 16 bytes long.
 Data: <X6&#154;+&#181;           > 58 36 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B52B9A2D40, 16 bytes long.
 Data: <06&#154;+&#181;           > 30 36 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B52B9A2CA0, 16 bytes long.
 Data: < 6&#154;+&#181;           > 08 36 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B52B9A2200, 16 bytes long.
 Data: <&#224;5&#154;+&#181;           > E0 35 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B52B9A28E0, 16 bytes long.
 Data: <&#192;&#179; +&#181;           > C0 B3 99 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B52B99B3C0, 40 bytes long.
 Data: <&#224;(&#154;+&#181;     X-&#181;   > E0 28 9A 2B B5 01 00 00 10 14 58 2D B5 01 00 00 
{256} normal block at 0x000001B52B9A2890, 16 bytes long.
 Data: <&#192;5&#154;+&#181;           > C0 35 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B52B9A30B0, 16 bytes long.
 Data: < 5&#154;+&#181;           > 98 35 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B52B99C8B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B52B9A2390, 16 bytes long.
 Data: <p5&#154;+&#181;           > 70 35 9A 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B52B9A3570, 992 bytes long.
 Data: < #&#154;+&#181;   &#176;&#200; +&#181;   > 90 23 9A 2B B5 01 00 00 B0 C8 99 2B B5 01 00 00 
{88} normal block at 0x000001B52B99D450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B52B996F00, 16 bytes long.
 Data: <&#240;&#181; +&#181;           > F0 B5 99 2B B5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B52B99B5F0, 40 bytes long.
 Data: < o +&#181;   P&#212; +&#181;   > 00 6F 99 2B B5 01 00 00 50 D4 99 2B B5 01 00 00 
{65} normal block at 0x000001B52B997450, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B52B996B90, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B52B996A00, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B52B996CD0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B52B997360, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B52B997270, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B52B996640, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B52B997180, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B52B996D70, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B52B9970E0, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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