Task 38596979

Name MCL1_A11_A07_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND6529_0
Workunit 31552899
Created 8 Apr 2026, 7:38:29 UTC
Sent 8 Apr 2026, 7:46:22 UTC
Report deadline 13 Apr 2026, 7:46:22 UTC
Received 11 Apr 2026, 12:17:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631156
Run time 6 hours 23 min 12 sec
CPU time 5 hours 53 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,231.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 428.15 MB
Peak swap size 1.91 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:54:14 (12564): wrapper (7.9.26016): starting
22:54:14 (12564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
22:54:15 (12564): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:54:15 (12564): 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\2\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\2\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
05:15:35 (12564): C:/Windows/system32/cmd.exe exited; CPU time 21226.203125
05:15:35 (12564): 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: 290379187 bytes.
Dumping objects ->
{3835258} normal block at 0x0000026C3AAE5B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000026C3AAE5810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000026C3AAE5F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000026C3AAE5E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000026C3AAE52D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000026C3AA89FB0, 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) : {3835170} normal block at 0x0000026C38F8AAD0, 8 bytes long.
 Data: <  &#191;:l   > 00 00 BF 3A 6C 02 00 00 
{3833949} normal block at 0x0000026C38F8AF80, 8 bytes long.
 Data: <``&#174;:l   > 60 60 AE 3A 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000026C38F8F040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026C38F75DE0, 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 0x0000026C38F85680, 16 bytes long.
 Data: <8 &#249;8l           > 38 11 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C38F85630, 16 bytes long.
 Data: <  &#249;8l           > 10 11 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026C38F8C5C0, 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 0x0000026C38F855E0, 16 bytes long.
 Data: <&#232; &#249;8l           > E8 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026C38F86530, 16 bytes long.
 Data: <&#192; &#249;8l           > C0 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026C38F86120, 16 bytes long.
 Data: <  &#249;8l           > 98 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026C38F863A0, 16 bytes long.
 Data: <p &#249;8l           > 70 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C38F8A970, 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 0x0000026C38F86350, 16 bytes long.
 Data: <x]&#247;8l           > 78 5D F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026C38F8C560, 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 0x0000026C38F860D0, 16 bytes long.
 Data: <P]&#247;8l           > 50 5D F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026C38F85C20, 16 bytes long.
 Data: <(]&#247;8l           > 28 5D F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026C38F85720, 16 bytes long.
 Data: < ]&#247;8l           > 00 5D F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026C38F85D10, 16 bytes long.
 Data: <&#216;\&#247;8l           > D8 5C F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C38F8AC60, 16 bytes long.
 Data: <&#176;\&#247;8l           > B0 5C F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C38F8AC10, 16 bytes long.
 Data: < \&#247;8l           > 88 5C F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026C38F8C500, 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 0x0000026C38F8B110, 16 bytes long.
 Data: <`\&#247;8l           > 60 5C F7 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026C38F75C60, 320 bytes long.
 Data: < &#177;&#248;8l    &#197;&#248;8l   > 10 B1 F8 38 6C 02 00 00 00 C5 F8 38 6C 02 00 00 
{270} normal block at 0x0000026C38F8B0C0, 16 bytes long.
 Data: <P &#249;8l           > 50 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C38F8B070, 16 bytes long.
 Data: <( &#249;8l           > 28 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026C38F8C380, 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 0x0000026C38F8B020, 16 bytes long.
 Data: <  &#249;8l           > 00 10 F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C38F8BCC0, 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 0x0000026C38F8B1B0, 16 bytes long.
 Data: <H &#249;8l           > 48 0F F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C38F8AEE0, 16 bytes long.
 Data: <  &#249;8l           > 20 0F F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026C38F8AF30, 16 bytes long.
 Data: <&#248; &#249;8l           > F8 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026C38F8ACB0, 16 bytes long.
 Data: <&#208; &#249;8l           > D0 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026C38F8ABC0, 16 bytes long.
 Data: <&#168; &#249;8l           > A8 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026C38F8AA80, 16 bytes long.
 Data: <  &#249;8l           > 80 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026C38F8AB20, 16 bytes long.
 Data: <&#176;&#167;&#248;8l           > B0 A7 F8 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026C38F8A7B0, 40 bytes long.
 Data: < &#171;&#248;8l   &#176;&#159;&#168;:l   > 20 AB F8 38 6C 02 00 00 B0 9F A8 3A 6C 02 00 00 
{256} normal block at 0x0000026C38F8AFD0, 16 bytes long.
 Data: <` &#249;8l           > 60 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026C38F8ADF0, 16 bytes long.
 Data: <8 &#249;8l           > 38 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026C38F8C800, 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 0x0000026C38F8ADA0, 16 bytes long.
 Data: <  &#249;8l           > 10 0E F9 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026C38F90E10, 992 bytes long.
 Data: <&#160;&#173;&#248;8l    &#200;&#248;8l   > A0 AD F8 38 6C 02 00 00 00 C8 F8 38 6C 02 00 00 
{88} normal block at 0x0000026C38F8C320, 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 0x0000026C38F85B30, 16 bytes long.
 Data: < &#169;&#248;8l           > 00 A9 F8 38 6C 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000026C38F8A900, 40 bytes long.
 Data: <0[&#248;8l    &#195;&#248;8l   > 30 5B F8 38 6C 02 00 00 20 C3 F8 38 6C 02 00 00 
{65} normal block at 0x0000026C38F85EF0, 16 bytes long.
 Data: < &#234;g&#179;&#247;           > 80 EA 67 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026C38F859A0, 16 bytes long.
 Data: <@&#233;g&#179;&#247;           > 40 E9 67 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026C38F85E50, 16 bytes long.
 Data: <&#248;Wd&#179;&#247;           > F8 57 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C38F85EA0, 16 bytes long.
 Data: <&#216;Wd&#179;&#247;           > D8 57 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026C38F863F0, 16 bytes long.
 Data: <P d&#179;&#247;           > 50 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026C38F86080, 16 bytes long.
 Data: <0 d&#179;&#247;           > 30 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026C38F85BD0, 16 bytes long.
 Data: <&#224; d&#179;&#247;           > E0 02 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026C38F85CC0, 16 bytes long.
 Data: <  d&#179;&#247;           > 10 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026C38F86170, 16 bytes long.
 Data: <p d&#179;&#247;           > 70 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026C38F85FE0, 16 bytes long.
 Data: < &#192;b&#179;&#247;           > 18 C0 62 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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