Task 38612674

Name MCL1_A16_A04_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND3960_0
Workunit 31565256
Created 16 Apr 2026, 10:21:16 UTC
Sent 16 Apr 2026, 10:21:20 UTC
Report deadline 21 Apr 2026, 10:21:20 UTC
Received 16 Apr 2026, 14:29:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 1 hours 44 min 30 sec
CPU time 1 hours 44 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 550.22 MB
Peak swap size 8.20 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:46:30 (10444): wrapper (7.9.26016): starting
21:46:30 (10444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
21:46:31 (10444): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:46:31 (10444): 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
23:28:48 (10444): C:/Windows/system32/cmd.exe exited; CPU time 6270.812500
23:28:48 (10444): 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: 119296461 bytes.
Dumping objects ->
{3835599} normal block at 0x0000024B81C7C8F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x0000024BFFCC4EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000024BFFCC4DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x0000024BFFCC5140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000024BFFCC5450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x0000024B81CCB0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x0000024B81CDE2F0, 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) : {3835510} normal block at 0x0000024BFFCBDC10, 8 bytes long.
 Data: <    K   > 00 00 E9 FF 4B 02 00 00 
{3834778} normal block at 0x0000024B81CDE240, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x0000024BFFCBD530, 8 bytes long.
 Data: <&#192;I&#210; K   > C0 49 D2 81 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024BFFCB16F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024BFFCB1C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000024BFFCC5B40, 16 bytes long.
 Data: <Hl&#204; K           > 48 6C CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024BFFCC5DC0, 16 bytes long.
 Data: < l&#204; K           > 20 6C CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024BFFCBFC30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000024BFFCC5D70, 16 bytes long.
 Data: < k&#204; K           > F8 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BFFCC6400, 16 bytes long.
 Data: <&#208;k&#204; K           > D0 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024BFFCC6310, 16 bytes long.
 Data: <&#168;k&#204; K           > A8 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024BFFCC66D0, 16 bytes long.
 Data: < k&#204; K           > 80 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BFFCC51B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000024BFFCC6540, 16 bytes long.
 Data: <8 &#202; K           > 38 F5 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BFFCBFB70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000024BFFCC6630, 16 bytes long.
 Data: <  &#202; K           > 10 F5 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BFFCC62C0, 16 bytes long.
 Data: <  &#202; K           > E8 F4 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024BFFCC6270, 16 bytes long.
 Data: <&#192; &#202; K           > C0 F4 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BFFCC5AF0, 16 bytes long.
 Data: <  &#202; K           > 98 F4 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BFFCC5F00, 16 bytes long.
 Data: <p &#202; K           > 70 F4 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BFFCC5AA0, 16 bytes long.
 Data: <H &#202; K           > 48 F4 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BFFCBF6F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000024BFFCC5EB0, 16 bytes long.
 Data: <  &#202; K           > 20 F4 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BFFCAF420, 320 bytes long.
 Data: <&#176;^&#204; K     &#203; K   > B0 5E CC FF 4B 02 00 00 F0 F6 CB FF 4B 02 00 00 
{278} normal block at 0x0000024BFFCC5960, 16 bytes long.
 Data: <`k&#204; K           > 60 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BFFCC5D20, 16 bytes long.
 Data: <8k&#204; K           > 38 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BFFCC0530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000024BFFCC64F0, 16 bytes long.
 Data: < k&#204; K           > 10 6B CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BFFCC01D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000024BFFCC6040, 16 bytes long.
 Data: <Xj&#204; K           > 58 6A CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BFFCC6180, 16 bytes long.
 Data: <0j&#204; K           > 30 6A CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024BFFCC6680, 16 bytes long.
 Data: < j&#204; K           > 08 6A CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024BFFCC5A50, 16 bytes long.
 Data: < i&#204; K           > E0 69 CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024BFFCC65E0, 16 bytes long.
 Data: <&#184;i&#204; K           > B8 69 CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024BFFCC61D0, 16 bytes long.
 Data: < i&#204; K           > 90 69 CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024BFFCC5A00, 16 bytes long.
 Data: < O&#204; K           > 10 4F CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BFFCC4F10, 40 bytes long.
 Data: < Z&#204; K   &#192;&#176;&#204; K   > 00 5A CC FF 4B 02 00 00 C0 B0 CC 81 4B 02 00 00 
{264} normal block at 0x0000024BFFCC6860, 16 bytes long.
 Data: <pi&#204; K           > 70 69 CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024BFFCC5C80, 16 bytes long.
 Data: <Hi&#204; K           > 48 69 CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024BFFCC04D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000024BFFCC64A0, 16 bytes long.
 Data: < i&#204; K           > 20 69 CC FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024BFFCC6920, 992 bytes long.
 Data: < d&#204; K   &#208; &#204; K   > A0 64 CC FF 4B 02 00 00 D0 04 CC FF 4B 02 00 00 
{96} normal block at 0x0000024BFFCBFED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000024BFFCBD620, 16 bytes long.
 Data: <&#176;&#213;&#202; K           > B0 D5 CA FF 4B 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000024BFFCAD5B0, 40 bytes long.
 Data: < &#214;&#203; K   &#208; &#203; K   > 20 D6 CB FF 4B 02 00 00 D0 FE CB FF 4B 02 00 00 
{71} normal block at 0x0000024BFFCBD670, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024BFFCBD440, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024BFFCBDDF0, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024BFFCBD7B0, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024BFFCBD8F0, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024BFFCBDB20, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024BFFCBDCB0, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024BFFCBD8A0, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024BFFCBE0C0, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BFFCBE2A0, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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