Task 38618231

Name MCL1_A20_A09_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND2649_0
Workunit 31569758
Created 18 Apr 2026, 11:05:59 UTC
Sent 18 Apr 2026, 11:06:04 UTC
Report deadline 23 Apr 2026, 11:06:04 UTC
Received 18 Apr 2026, 20:14:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 17 min 59 sec
CPU time 3 hours 0 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.66 MB
Peak swap size 6.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:57:37 (15400): wrapper (7.9.26016): starting
18:57:37 (15400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
18:57:38 (15400): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:57:38 (15400): 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
22:14:34 (15400): C:/Windows/system32/cmd.exe exited; CPU time 10824.203125
22:14:34 (15400): 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: 169205419 bytes.
Dumping objects ->
{3835276} normal block at 0x0000019F736089F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000019F73608520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000019F73608050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000019F73607CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000019F736082F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000019F7519DFD0, 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) : {3835188} normal block at 0x0000019F735D91D0, 8 bytes long.
 Data: <  Ws&#159;   > 00 00 57 73 9F 01 00 00 
{3833947} normal block at 0x0000019F735D9630, 8 bytes long.
 Data: <   u&#159;   > 20 1B 12 75 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019F735E3640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F735C6380, 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 0x0000019F735E4D60, 16 bytes long.
 Data: <(Z^s&#159;           > 28 5A 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F735E4CC0, 16 bytes long.
 Data: < Z^s&#159;           > 00 5A 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F735DF7E0, 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 0x0000019F735E4C70, 16 bytes long.
 Data: <&#216;Y^s&#159;           > D8 59 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F735E4B30, 16 bytes long.
 Data: <&#176;Y^s&#159;           > B0 59 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F735E4A40, 16 bytes long.
 Data: < Y^s&#159;           > 88 59 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019F735E4950, 16 bytes long.
 Data: <`Y^s&#159;           > 60 59 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F735DD520, 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 0x0000019F735E4900, 16 bytes long.
 Data: <&#216;&#230;]s&#159;           > D8 E6 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F735DEBE0, 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 0x0000019F735E48B0, 16 bytes long.
 Data: <&#176;&#230;]s&#159;           > B0 E6 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F735E4860, 16 bytes long.
 Data: < &#230;]s&#159;           > 88 E6 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F735E45E0, 16 bytes long.
 Data: <`&#230;]s&#159;           > 60 E6 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F735E4C20, 16 bytes long.
 Data: <8&#230;]s&#159;           > 38 E6 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F735E4A90, 16 bytes long.
 Data: < &#230;]s&#159;           > 10 E6 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019F735E4AE0, 16 bytes long.
 Data: <&#232;&#229;]s&#159;           > E8 E5 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F735DF420, 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 0x0000019F735E5170, 16 bytes long.
 Data: <&#192;&#229;]s&#159;           > C0 E5 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F735DE5C0, 320 bytes long.
 Data: <pQ^s&#159;    &#244;]s&#159;   > 70 51 5E 73 9F 01 00 00 20 F4 5D 73 9F 01 00 00 
{269} normal block at 0x0000019F735E4DB0, 16 bytes long.
 Data: <@Y^s&#159;           > 40 59 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F735E4F40, 16 bytes long.
 Data: < Y^s&#159;           > 18 59 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F735DED60, 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 0x0000019F735E4630, 16 bytes long.
 Data: <&#240;X^s&#159;           > F0 58 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F735DEB80, 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 0x0000019F735E4720, 16 bytes long.
 Data: <8X^s&#159;           > 38 58 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019F735E4B80, 16 bytes long.
 Data: < X^s&#159;           > 10 58 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019F735E4EA0, 16 bytes long.
 Data: <&#232;W^s&#159;           > E8 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F735E5350, 16 bytes long.
 Data: <&#192;W^s&#159;           > C0 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019F735E4810, 16 bytes long.
 Data: < W^s&#159;           > 98 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019F735E49F0, 16 bytes long.
 Data: <pW^s&#159;           > 70 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019F735E4EF0, 16 bytes long.
 Data: <&#240;&#217;]s&#159;           > F0 D9 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019F735DD9F0, 40 bytes long.
 Data: <&#240;N^s&#159;   &#208;&#223; u&#159;   > F0 4E 5E 73 9F 01 00 00 D0 DF 19 75 9F 01 00 00 
{255} normal block at 0x0000019F735E47C0, 16 bytes long.
 Data: <PW^s&#159;           > 50 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019F735E51C0, 16 bytes long.
 Data: <(W^s&#159;           > 28 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019F735DED00, 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 0x0000019F735E4E50, 16 bytes long.
 Data: < W^s&#159;           > 00 57 5E 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019F735E5700, 992 bytes long.
 Data: <PN^s&#159;    &#237;]s&#159;   > 50 4E 5E 73 9F 01 00 00 00 ED 5D 73 9F 01 00 00 
{87} normal block at 0x0000019F735DEA00, 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 0x0000019F735D9720, 16 bytes long.
 Data: <P&#215;]s&#159;           > 50 D7 5D 73 9F 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019F735DD750, 40 bytes long.
 Data: < &#151;]s&#159;    &#234;]s&#159;   > 20 97 5D 73 9F 01 00 00 00 EA 5D 73 9F 01 00 00 
{64} normal block at 0x0000019F735D9540, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F735D8BE0, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F735D95E0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019F735D8B40, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019F735D8AA0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019F735D8DC0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019F735D8D70, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019F735D9400, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019F735D9810, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019F735D8AF0, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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