Task 38598484

Name MCL1_A34_A29_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND2954_4
Workunit 31553133
Created 8 Apr 2026, 9:59:31 UTC
Sent 8 Apr 2026, 9:59:47 UTC
Report deadline 13 Apr 2026, 9:59:47 UTC
Received 8 Apr 2026, 13:08:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 2 hours 41 min 57 sec
CPU time 2 hours 29 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.00 MB
Peak swap size 9.54 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:26:44 (3708): wrapper (7.9.26016): starting
12:26:44 (3708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
12:26:45 (3708): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:45 (3708): 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\1\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\1\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
15:07:49 (3708): C:/Windows/system32/cmd.exe exited; CPU time 8978.890625
15:07:49 (3708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 119552377 bytes.
Dumping objects ->
{3835256} normal block at 0x000002299820D3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000002299820DA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000229964D4D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x00000229964D4BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000229964D4B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000002299825B180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002299808EDA0, 235 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) : {3835167} normal block at 0x00000229964CD3B0, 8 bytes long.
 Data: <  I&#150;)   > 00 00 49 96 29 02 00 00 
{3834562} normal block at 0x000002299808EED0, 235 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 0x00000229964CDCC0, 8 bytes long.
 Data: <07+ )   > 30 37 2B 98 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000229964C1A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000229964BF940, 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 0x00000229964D5490, 16 bytes long.
 Data: <8fM&#150;)           > 38 66 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229964D56C0, 16 bytes long.
 Data: < fM&#150;)           > 10 66 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000229964D0DC0, 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 0x00000229964D5C10, 16 bytes long.
 Data: <&#232;eM&#150;)           > E8 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229964D5440, 16 bytes long.
 Data: <&#192;eM&#150;)           > C0 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229964D5DA0, 16 bytes long.
 Data: < eM&#150;)           > 98 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229964D53F0, 16 bytes long.
 Data: <peM&#150;)           > 70 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229964D4E40, 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 0x00000229964D6250, 16 bytes long.
 Data: <&#216; L&#150;)           > D8 01 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229964D1120, 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 0x00000229964D5BC0, 16 bytes long.
 Data: <&#176; L&#150;)           > B0 01 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229964D6160, 16 bytes long.
 Data: <  L&#150;)           > 88 01 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229964D5350, 16 bytes long.
 Data: <` L&#150;)           > 60 01 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229964D5DF0, 16 bytes long.
 Data: <8 L&#150;)           > 38 01 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229964D6110, 16 bytes long.
 Data: <  L&#150;)           > 10 01 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229964D5670, 16 bytes long.
 Data: <&#232; L&#150;)           > E8 00 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000229964D0940, 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 0x00000229964D5800, 16 bytes long.
 Data: <&#192; L&#150;)           > C0 00 4C 96 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000229964C00C0, 320 bytes long.
 Data: < XM&#150;)   @	M&#150;)   > 00 58 4D 96 29 02 00 00 40 09 4D 96 29 02 00 00 
{273} normal block at 0x00000229964D6200, 16 bytes long.
 Data: <PeM&#150;)           > 50 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229964D61B0, 16 bytes long.
 Data: <(eM&#150;)           > 28 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000229964D0FA0, 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 0x00000229964D5B20, 16 bytes long.
 Data: < eM&#150;)           > 00 65 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000229964D08E0, 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 0x00000229964D57B0, 16 bytes long.
 Data: <HdM&#150;)           > 48 64 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229964D60C0, 16 bytes long.
 Data: < dM&#150;)           > 20 64 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229964D5C60, 16 bytes long.
 Data: <&#248;cM&#150;)           > F8 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229964D5AD0, 16 bytes long.
 Data: <&#208;cM&#150;)           > D0 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229964D5A30, 16 bytes long.
 Data: <&#168;cM&#150;)           > A8 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000229964D5E40, 16 bytes long.
 Data: < cM&#150;)           > 80 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229964D59E0, 16 bytes long.
 Data: < LM&#150;)           > 80 4C 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000229964D4C80, 40 bytes long.
 Data: <&#224;YM&#150;)    &#177;% )   > E0 59 4D 96 29 02 00 00 80 B1 25 98 29 02 00 00 
{259} normal block at 0x00000229964D5760, 16 bytes long.
 Data: <`cM&#150;)           > 60 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229964D5D50, 16 bytes long.
 Data: <8cM&#150;)           > 38 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000229964D0880, 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 0x00000229964D6020, 16 bytes long.
 Data: < cM&#150;)           > 10 63 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000229964D6310, 992 bytes long.
 Data: < `M&#150;)     M&#150;)   > 20 60 4D 96 29 02 00 00 80 08 4D 96 29 02 00 00 
{91} normal block at 0x00000229964D1060, 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 0x00000229964CD590, 16 bytes long.
 Data: < HM&#150;)           > 90 48 4D 96 29 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000229964D4890, 40 bytes long.
 Data: < &#213;L&#150;)   ` M&#150;)   > 90 D5 4C 96 29 02 00 00 60 10 4D 96 29 02 00 00 
{68} normal block at 0x00000229964CD220, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229964CD4F0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229964CD720, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229964CD1D0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229964CCF00, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000229964CD540, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000229964CD450, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229964CD360, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229964CD090, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000229964CD180, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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