Task 38613083

Name MCL1_A40_A25_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND7554_0
Workunit 31565622
Created 16 Apr 2026, 15:44:34 UTC
Sent 16 Apr 2026, 15:44:37 UTC
Report deadline 21 Apr 2026, 15:44:37 UTC
Received 16 Apr 2026, 20:48:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 4 hours 56 min 32 sec
CPU time 4 hours 23 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.67 MB
Peak swap size 3.43 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
11:52:35 (67616): wrapper (7.9.26016): starting
11:52:35 (67616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
run.bat
run.sh
11:52:36 (67616): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:36 (67616): 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
16:47:19 (67616): C:/Windows/system32/cmd.exe exited; CPU time 15798.265625
16:47:19 (67616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 187508942 bytes.
Dumping objects ->
{3835302} normal block at 0x000001F68CDB6C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001F68CDB6810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001F68CDB7300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001F68CDB6D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001F68CDB65E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001F68CD5B200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001F68CD5BC70, 86 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) : {3835213} normal block at 0x000001F68B1C6380, 8 bytes long.
 Data: <   &#139;&#246;   > 00 00 19 8B F6 01 00 00 
{3834569} normal block at 0x000001F68CD5C490, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F68B1C7190, 8 bytes long.
 Data: <&#224;s&#219;&#140;&#246;   > E0 73 DB 8C F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F68B1D0F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F68B1B5C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F68B1D24C0, 16 bytes long.
 Data: <(4 &#139;&#246;           > 28 34 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F68B1D2470, 16 bytes long.
 Data: < 4 &#139;&#246;           > 00 34 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F68B1CC700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F68B1D2740, 16 bytes long.
 Data: <&#216;3 &#139;&#246;           > D8 33 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F68B1D23D0, 16 bytes long.
 Data: <&#176;3 &#139;&#246;           > B0 33 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F68B1D2420, 16 bytes long.
 Data: < 3 &#139;&#246;           > 88 33 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F68B1D2970, 16 bytes long.
 Data: <`3 &#139;&#246;           > 60 33 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F68B1CE7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F68B1D25B0, 16 bytes long.
 Data: < \ &#139;&#246;           > 18 5C 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F68B1CD300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F68B1D2920, 16 bytes long.
 Data: <&#240;[ &#139;&#246;           > F0 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F68B1D26F0, 16 bytes long.
 Data: <&#200;[ &#139;&#246;           > C8 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F68B1D2380, 16 bytes long.
 Data: <&#160;[ &#139;&#246;           > A0 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F68B1D2C90, 16 bytes long.
 Data: <x[ &#139;&#246;           > 78 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F68B1D2240, 16 bytes long.
 Data: <P[ &#139;&#246;           > 50 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F68B1D21F0, 16 bytes long.
 Data: <([ &#139;&#246;           > 28 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F68B1CC7C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F68B1D26A0, 16 bytes long.
 Data: < [ &#139;&#246;           > 00 5B 1B 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F68B1B5B00, 320 bytes long.
 Data: <&#160;& &#139;&#246;   &#192;&#199; &#139;&#246;   > A0 26 1D 8B F6 01 00 00 C0 C7 1C 8B F6 01 00 00 
{273} normal block at 0x000001F68B1D2150, 16 bytes long.
 Data: <@3 &#139;&#246;           > 40 33 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F68B1D2060, 16 bytes long.
 Data: < 3 &#139;&#246;           > 18 33 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F68B1CC6A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F68B1D2AB0, 16 bytes long.
 Data: <&#240;2 &#139;&#246;           > F0 32 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F68B1CCAC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F68B1D20B0, 16 bytes long.
 Data: <82 &#139;&#246;           > 38 32 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F68B1D2560, 16 bytes long.
 Data: < 2 &#139;&#246;           > 10 32 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F68B1D1FC0, 16 bytes long.
 Data: <&#232;1 &#139;&#246;           > E8 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F68B1D2C40, 16 bytes long.
 Data: <&#192;1 &#139;&#246;           > C0 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F68B1D2BF0, 16 bytes long.
 Data: < 1 &#139;&#246;           > 98 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F68B1D29C0, 16 bytes long.
 Data: <p1 &#139;&#246;           > 70 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F68B1D21A0, 16 bytes long.
 Data: <`&#235; &#139;&#246;           > 60 EB 1C 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F68B1CEB60, 40 bytes long.
 Data: <&#160;! &#139;&#246;    &#178;&#213;&#140;&#246;   > A0 21 1D 8B F6 01 00 00 00 B2 D5 8C F6 01 00 00 
{259} normal block at 0x000001F68B1D2010, 16 bytes long.
 Data: <P1 &#139;&#246;           > 50 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F68B1D1F70, 16 bytes long.
 Data: <(1 &#139;&#246;           > 28 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F68B1CCDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F68B1D1F20, 16 bytes long.
 Data: < 1 &#139;&#246;           > 00 31 1D 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F68B1D3100, 992 bytes long.
 Data: <   &#139;&#246;   &#192;&#205; &#139;&#246;   > 20 1F 1D 8B F6 01 00 00 C0 CD 1C 8B F6 01 00 00 
{91} normal block at 0x000001F68B1CCB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F68B1C7000, 16 bytes long.
 Data: <&#192;&#232; &#139;&#246;           > C0 E8 1C 8B F6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F68B1CE8C0, 40 bytes long.
 Data: < p &#139;&#246;    &#203; &#139;&#246;   > 00 70 1C 8B F6 01 00 00 80 CB 1C 8B F6 01 00 00 
{68} normal block at 0x000001F68B1C6BF0, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F68B1C68D0, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F68B1C6600, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F68B1C6510, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F68B1C6470, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F68B1C6330, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F68B1C65B0, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F68B1C6D30, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F68B1C69C0, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F68B1C7280, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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