Task 38599645

Name MCL1_A22_A24_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND2946_0
Workunit 31554518
Created 8 Apr 2026, 19:50:32 UTC
Sent 8 Apr 2026, 19:50:36 UTC
Report deadline 13 Apr 2026, 19:50:36 UTC
Received 9 Apr 2026, 5:59:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597315
Run time 3 hours 47 min 34 sec
CPU time 3 hours 9 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,415.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.39 MB
Peak swap size 5.03 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:10:29 (16392): wrapper (7.9.26016): starting
22:10:29 (16392): 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
22:10:30 (16392): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:10:30 (16392): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:59:18 (16392): C:/Windows/system32/cmd.exe exited; CPU time 11396.859375
01:59:18 (16392): 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: 212062869 bytes.
Dumping objects ->
{3835297} normal block at 0x000002717556C500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000027173834FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000027173834F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000027173835320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000027173835080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000271755B3740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000271755CDE00, 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) : {3835208} normal block at 0x000002717382D3D0, 8 bytes long.
 Data: <  &#214;sq   > 00 00 D6 73 71 02 00 00 
{3834578} normal block at 0x00000271755CDD50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002717382DD30, 8 bytes long.
 Data: <P&#216; sq   > 50 D8 81 73 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000271738213C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027173822240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000271738362A0, 16 bytes long.
 Data: < j&#131;sq           > 98 6A 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027173836390, 16 bytes long.
 Data: <pj&#131;sq           > 70 6A 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027173830DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000027173836250, 16 bytes long.
 Data: <Hj&#131;sq           > 48 6A 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271738365C0, 16 bytes long.
 Data: < j&#131;sq           > 20 6A 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027173835C10, 16 bytes long.
 Data: <&#248;i&#131;sq           > F8 69 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000271738358F0, 16 bytes long.
 Data: <&#208;i&#131;sq           > D0 69 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271738350F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000271738358A0, 16 bytes long.
 Data: <&#168;&#243; sq           > A8 F3 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000271738319C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000027173836160, 16 bytes long.
 Data: < &#243; sq           > 80 F3 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027173835850, 16 bytes long.
 Data: <X&#243; sq           > 58 F3 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027173835C60, 16 bytes long.
 Data: <0&#243; sq           > 30 F3 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027173835FD0, 16 bytes long.
 Data: < &#243; sq           > 08 F3 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027173835AD0, 16 bytes long.
 Data: <&#224;&#242; sq           > E0 F2 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027173836110, 16 bytes long.
 Data: <&#184;&#242; sq           > B8 F2 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027173831BA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000271738361B0, 16 bytes long.
 Data: < &#242; sq           > 90 F2 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002717381F290, 320 bytes long.
 Data: <&#176;a&#131;sq   &#160; &#131;sq   > B0 61 83 73 71 02 00 00 A0 1B 83 73 71 02 00 00 
{276} normal block at 0x0000027173835800, 16 bytes long.
 Data: <&#176;i&#131;sq           > B0 69 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027173836200, 16 bytes long.
 Data: < i&#131;sq           > 88 69 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271738318A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000027173835F30, 16 bytes long.
 Data: <`i&#131;sq           > 60 69 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027173830D60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000271738363E0, 16 bytes long.
 Data: <&#168;h&#131;sq           > A8 68 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027173835DF0, 16 bytes long.
 Data: < h&#131;sq           > 80 68 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027173835B70, 16 bytes long.
 Data: <Xh&#131;sq           > 58 68 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027173836020, 16 bytes long.
 Data: <0h&#131;sq           > 30 68 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027173835DA0, 16 bytes long.
 Data: < h&#131;sq           > 08 68 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271738357B0, 16 bytes long.
 Data: <&#224;g&#131;sq           > E0 67 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027173836570, 16 bytes long.
 Data: < T&#131;sq           > 00 54 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027173835400, 40 bytes long.
 Data: <pe&#131;sq   @7[uq   > 70 65 83 73 71 02 00 00 40 37 5B 75 71 02 00 00 
{262} normal block at 0x0000027173835D50, 16 bytes long.
 Data: <&#192;g&#131;sq           > C0 67 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027173836700, 16 bytes long.
 Data: < g&#131;sq           > 98 67 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027173830FA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000271738360C0, 16 bytes long.
 Data: <pg&#131;sq           > 70 67 83 73 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027173836770, 992 bytes long.
 Data: <&#192;`&#131;sq   &#160; &#131;sq   > C0 60 83 73 71 02 00 00 A0 0F 83 73 71 02 00 00 
{94} normal block at 0x0000027173831120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002717382DE20, 16 bytes long.
 Data: <&#224;&#228; sq           > E0 E4 81 73 71 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002717381E4E0, 40 bytes long.
 Data: < &#222;&#130;sq     &#131;sq   > 20 DE 82 73 71 02 00 00 20 11 83 73 71 02 00 00 
{71} normal block at 0x000002717382D380, 16 bytes long.
 Data: < &#234;7Q&#246;           > 80 EA 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002717382D510, 16 bytes long.
 Data: <@&#233;7Q&#246;           > 40 E9 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002717382D880, 16 bytes long.
 Data: <&#248;W4Q&#246;           > F8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002717382DCE0, 16 bytes long.
 Data: <&#216;W4Q&#246;           > D8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002717382D920, 16 bytes long.
 Data: <P 4Q&#246;           > 50 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002717382D290, 16 bytes long.
 Data: <0 4Q&#246;           > 30 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002717382DDD0, 16 bytes long.
 Data: <&#224; 4Q&#246;           > E0 02 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002717382D9C0, 16 bytes long.
 Data: <  4Q&#246;           > 10 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002717382D240, 16 bytes long.
 Data: <p 4Q&#246;           > 70 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002717382DB00, 16 bytes long.
 Data: < &#192;2Q&#246;           > 18 C0 32 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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