Task 38611320

Name MCL1_A02_A31_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND6490_0
Workunit 31564082
Created 15 Apr 2026, 18:23:50 UTC
Sent 15 Apr 2026, 18:23:52 UTC
Report deadline 20 Apr 2026, 18:23:52 UTC
Received 16 Apr 2026, 8:33:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 4 hours 16 min 1 sec
CPU time 4 hours 4 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.80 MB
Peak swap size 6.53 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:14:09 (18020): wrapper (7.9.26016): starting
06:14:09 (18020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
06:14:12 (18020): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:14:12 (18020): 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
10:31:58 (18020): C:/Windows/system32/cmd.exe exited; CPU time 14673.953125
10:31:58 (18020): 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: 227577001 bytes.
Dumping objects ->
{3835296} normal block at 0x000001C7AE218990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001C7AE218D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001C7AE218920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x000001C7AE219090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001C7AC5A06E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x000001C7AE1C4520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001C7AE1DECA0, 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) : {3835207} normal block at 0x000001C7AC59D180, 8 bytes long.
 Data: <   &#174;&#199;   > 00 00 0A AE C7 01 00 00 
{3834575} normal block at 0x000001C7AE1DE5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001C7AC59D590, 8 bytes long.
 Data: < &#215;X&#172;&#199;   > 00 D7 58 AC C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C7AC590FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C7AC5919A0, 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 0x000001C7AC5A5750, 16 bytes long.
 Data: <&#184;gZ&#172;&#199;           > B8 67 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C7AC5A5700, 16 bytes long.
 Data: < gZ&#172;&#199;           > 90 67 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C7AC5A1050, 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 0x000001C7AC5A55C0, 16 bytes long.
 Data: <hgZ&#172;&#199;           > 68 67 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7AC5A5980, 16 bytes long.
 Data: <@gZ&#172;&#199;           > 40 67 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C7AC5A5F20, 16 bytes long.
 Data: < gZ&#172;&#199;           > 18 67 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7AC5A5570, 16 bytes long.
 Data: <&#240;fZ&#172;&#199;           > F0 66 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7AC5A08A0, 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 0x000001C7AC5A56B0, 16 bytes long.
 Data: <h&#228;X&#172;&#199;           > 68 E4 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7AC5A0F30, 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 0x000001C7AC5A5ED0, 16 bytes long.
 Data: <@&#228;X&#172;&#199;           > 40 E4 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7AC5A5F70, 16 bytes long.
 Data: < &#228;X&#172;&#199;           > 18 E4 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C7AC5A5FC0, 16 bytes long.
 Data: <&#240;&#227;X&#172;&#199;           > F0 E3 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7AC5A5D40, 16 bytes long.
 Data: <&#200;&#227;X&#172;&#199;           > C8 E3 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C7AC5A5E80, 16 bytes long.
 Data: <&#160;&#227;X&#172;&#199;           > A0 E3 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7AC5A5C00, 16 bytes long.
 Data: <x&#227;X&#172;&#199;           > 78 E3 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7AC5A1830, 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 0x000001C7AC5A6380, 16 bytes long.
 Data: <P&#227;X&#172;&#199;           > 50 E3 58 AC C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7AC58E350, 320 bytes long.
 Data: < cZ&#172;&#199;   0 Z&#172;&#199;   > 80 63 5A AC C7 01 00 00 30 18 5A AC C7 01 00 00 
{276} normal block at 0x000001C7AC5A6420, 16 bytes long.
 Data: <&#208;fZ&#172;&#199;           > D0 66 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7AC5A5660, 16 bytes long.
 Data: <&#168;fZ&#172;&#199;           > A8 66 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C7AC5A10B0, 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 0x000001C7AC5A5610, 16 bytes long.
 Data: < fZ&#172;&#199;           > 80 66 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7AC5A0FF0, 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 0x000001C7AC5A5C50, 16 bytes long.
 Data: <&#200;eZ&#172;&#199;           > C8 65 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7AC5A5930, 16 bytes long.
 Data: <&#160;eZ&#172;&#199;           > A0 65 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7AC5A6240, 16 bytes long.
 Data: <xeZ&#172;&#199;           > 78 65 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C7AC5A5E30, 16 bytes long.
 Data: <PeZ&#172;&#199;           > 50 65 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7AC5A6290, 16 bytes long.
 Data: <(eZ&#172;&#199;           > 28 65 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7AC5A54D0, 16 bytes long.
 Data: < eZ&#172;&#199;           > 00 65 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7AC5A5A70, 16 bytes long.
 Data: <@ Z&#172;&#199;           > 40 04 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7AC5A0440, 40 bytes long.
 Data: <pZZ&#172;&#199;    E &#174;&#199;   > 70 5A 5A AC C7 01 00 00 20 45 1C AE C7 01 00 00 
{262} normal block at 0x000001C7AC5A58E0, 16 bytes long.
 Data: <&#224;dZ&#172;&#199;           > E0 64 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C7AC5A5520, 16 bytes long.
 Data: <&#184;dZ&#172;&#199;           > B8 64 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C7AC5A0D50, 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 0x000001C7AC5A5D90, 16 bytes long.
 Data: < dZ&#172;&#199;           > 90 64 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C7AC5A6490, 992 bytes long.
 Data: < ]Z&#172;&#199;   P Z&#172;&#199;   > 90 5D 5A AC C7 01 00 00 50 0D 5A AC C7 01 00 00 
{94} normal block at 0x000001C7AC5A0C90, 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 0x000001C7AC59D630, 16 bytes long.
 Data: <  Z&#172;&#199;           > 10 02 5A AC C7 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C7AC5A0210, 40 bytes long.
 Data: <0&#214;Y&#172;&#199;     Z&#172;&#199;   > 30 D6 59 AC C7 01 00 00 90 0C 5A AC C7 01 00 00 
{71} normal block at 0x000001C7AC59D860, 16 bytes long.
 Data: < &#234;&#139;&#229;&#247;           > 80 EA 8B E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C7AC59DB30, 16 bytes long.
 Data: <@&#233;&#139;&#229;&#247;           > 40 E9 8B E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C7AC59DCC0, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C7AC59D310, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C7AC59DEA0, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C7AC59D900, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C7AC59D3B0, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C7AC59D950, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C7AC59D4A0, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 88 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C7AC59DE00, 16 bytes long.
 Data: < &#192;&#134;&#229;&#247;           > 18 C0 86 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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