Task 38610043

Name MCL1_A33_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7127_0
Workunit 31563012
Created 15 Apr 2026, 5:43:38 UTC
Sent 15 Apr 2026, 5:43:57 UTC
Report deadline 20 Apr 2026, 5:43:57 UTC
Received 15 Apr 2026, 22:46:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620393
Run time 2 hours 43 min 29 sec
CPU time 2 hours 34 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,942.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.73 MB
Peak swap size 8.12 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:03:44 (6112): wrapper (7.9.26016): starting
22:03:44 (6112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
22:03:45 (6112): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:03:45 (6112): 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\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:\ProgramData\BOINC\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
00:45:50 (6112): C:/Windows/system32/cmd.exe exited; CPU time 9248.140625
00:45:50 (6112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 193098267 bytes.
Dumping objects ->
{3835208} normal block at 0x00000262C97E6560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000262C97E6330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000262C97E64F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x00000262C97E6720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000262C97E6250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x00000262CB686560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x00000262C97DD5D0, 8 bytes long.
 Data: <  &#207;&#201;b   > 00 00 CF C9 62 02 00 00 
{3833961} normal block at 0x00000262C97DDF30, 8 bytes long.
 Data: <&#160;Fn&#203;b   > A0 46 6E CB 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000262C97D0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000262C97D1C60, 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 0x00000262C97E5C50, 16 bytes long.
 Data: <8m~&#201;b           > 38 6D 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000262C97E5840, 16 bytes long.
 Data: < m~&#201;b           > 10 6D 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000262C97DFCA0, 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 0x00000262C97E57F0, 16 bytes long.
 Data: <&#232;l~&#201;b           > E8 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000262C97E5B10, 16 bytes long.
 Data: <&#192;l~&#201;b           > C0 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000262C97E4E90, 16 bytes long.
 Data: < l~&#201;b           > 98 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000262C97E57A0, 16 bytes long.
 Data: <pl~&#201;b           > 70 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000262C97E63A0, 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 0x00000262C97E5520, 16 bytes long.
 Data: <&#216; }&#201;b           > D8 08 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000262C97E03C0, 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 0x00000262C97E5C00, 16 bytes long.
 Data: <&#176; }&#201;b           > B0 08 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000262C97E5BB0, 16 bytes long.
 Data: <  }&#201;b           > 88 08 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000262C97E5750, 16 bytes long.
 Data: <` }&#201;b           > 60 08 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000262C97E5660, 16 bytes long.
 Data: <8 }&#201;b           > 38 08 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000262C97E5250, 16 bytes long.
 Data: <  }&#201;b           > 10 08 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000262C97E5A20, 16 bytes long.
 Data: <&#232; }&#201;b           > E8 07 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000262C97DF6A0, 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 0x00000262C97E5480, 16 bytes long.
 Data: <&#192; }&#201;b           > C0 07 7D C9 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262C97D07C0, 320 bytes long.
 Data: < T~&#201;b   &#160;&#246;}&#201;b   > 80 54 7E C9 62 02 00 00 A0 F6 7D C9 62 02 00 00 
{276} normal block at 0x00000262C97E5200, 16 bytes long.
 Data: <Pl~&#201;b           > 50 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000262C97E52F0, 16 bytes long.
 Data: <(l~&#201;b           > 28 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000262C97E00C0, 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 0x00000262C97E50C0, 16 bytes long.
 Data: < l~&#201;b           > 00 6C 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000262C97DFBE0, 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 0x00000262C97E51B0, 16 bytes long.
 Data: <Hk~&#201;b           > 48 6B 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000262C97E54D0, 16 bytes long.
 Data: < k~&#201;b           > 20 6B 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000262C97E5110, 16 bytes long.
 Data: <&#248;j~&#201;b           > F8 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000262C97E5930, 16 bytes long.
 Data: <&#208;j~&#201;b           > D0 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000262C97E5610, 16 bytes long.
 Data: <&#168;j~&#201;b           > A8 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000262C97E5070, 16 bytes long.
 Data: < j~&#201;b           > 80 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262C97E4E40, 16 bytes long.
 Data: <Pi~&#201;b           > 50 69 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000262C97E6950, 40 bytes long.
 Data: <@N~&#201;b   `eh&#203;b   > 40 4E 7E C9 62 02 00 00 60 65 68 CB 62 02 00 00 
{262} normal block at 0x00000262C97E5CF0, 16 bytes long.
 Data: <`j~&#201;b           > 60 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000262C97E5B60, 16 bytes long.
 Data: <8j~&#201;b           > 38 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000262C97DF640, 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 0x00000262C97E59D0, 16 bytes long.
 Data: < j~&#201;b           > 10 6A 7E C9 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000262C97E6A10, 992 bytes long.
 Data: <&#208;Y~&#201;b   @&#246;}&#201;b   > D0 59 7E C9 62 02 00 00 40 F6 7D C9 62 02 00 00 
{94} normal block at 0x00000262C97E0060, 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 0x00000262C97DDEE0, 16 bytes long.
 Data: <&#160;&#199;|&#201;b           > A0 C7 7C C9 62 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000262C97CC7A0, 40 bytes long.
 Data: <&#224;&#222;}&#201;b   ` ~&#201;b   > E0 DE 7D C9 62 02 00 00 60 00 7E C9 62 02 00 00 
{71} normal block at 0x00000262C97DD850, 16 bytes long.
 Data: < &#234;4H&#247;           > 80 EA 34 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000262C97DDDA0, 16 bytes long.
 Data: <@&#233;4H&#247;           > 40 E9 34 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000262C97DE2A0, 16 bytes long.
 Data: <&#248;W1H&#247;           > F8 57 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000262C97DDE90, 16 bytes long.
 Data: <&#216;W1H&#247;           > D8 57 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000262C97DDD50, 16 bytes long.
 Data: <P 1H&#247;           > 50 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000262C97DDD00, 16 bytes long.
 Data: <0 1H&#247;           > 30 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000262C97DD440, 16 bytes long.
 Data: <&#224; 1H&#247;           > E0 02 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000262C97DDCB0, 16 bytes long.
 Data: <  1H&#247;           > 10 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000262C97DD530, 16 bytes long.
 Data: <p 1H&#247;           > 70 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000262C97DDE40, 16 bytes long.
 Data: < &#192;/H&#247;           > 18 C0 2F 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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