Task 38606561

Name MCL1_A22_A24_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND8148_0
Workunit 31560340
Created 14 Apr 2026, 8:08:53 UTC
Sent 14 Apr 2026, 8:12:12 UTC
Report deadline 19 Apr 2026, 8:12:12 UTC
Received 18 Apr 2026, 18:21:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 5 hours 40 min 47 sec
CPU time 5 hours 40 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.21 MB
Peak swap size 12.45 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:41:36 (27388): wrapper (7.9.26016): starting
14:41:36 (27388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
14:41:39 (27388): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:41:39 (27388): 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\23\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\23\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
20:21:12 (27388): C:/Windows/system32/cmd.exe exited; CPU time 20429.781250
20:21:12 (27388): 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: 315529453 bytes.
Dumping objects ->
{3835308} normal block at 0x000001B356C5CB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001B354FB4560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001B354FB4B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x000001B354FB49C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001B354FB4790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x000001B356CA79C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001B356CBE920, 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) : {3835219} normal block at 0x000001B354FAD670, 8 bytes long.
 Data: <  &#243;T&#179;   > 00 00 F3 54 B3 01 00 00 
{3834585} normal block at 0x000001B356CBE500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001B354FAD030, 8 bytes long.
 Data: <&#224;&#214;&#249;T&#179;   > E0 D6 F9 54 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B354FA1BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B354F9EFE0, 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 0x000001B354FB5800, 16 bytes long.
 Data: <Xd&#251;T&#179;           > 58 64 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B354FB5B70, 16 bytes long.
 Data: <0d&#251;T&#179;           > 30 64 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B354FB07C0, 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 0x000001B354FB5710, 16 bytes long.
 Data: < d&#251;T&#179;           > 08 64 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B354FB5E40, 16 bytes long.
 Data: <&#224;c&#251;T&#179;           > E0 63 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B354FB5F80, 16 bytes long.
 Data: <&#184;c&#251;T&#179;           > B8 63 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B354FB53F0, 16 bytes long.
 Data: < c&#251;T&#179;           > 90 63 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B354FB4A30, 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 0x000001B354FB53A0, 16 bytes long.
 Data: <x&&#250;T&#179;           > 78 26 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B354FB14E0, 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 0x000001B354FB59E0, 16 bytes long.
 Data: <P&&#250;T&#179;           > 50 26 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B354FB58A0, 16 bytes long.
 Data: <(&&#250;T&#179;           > 28 26 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B354FB5620, 16 bytes long.
 Data: < &&#250;T&#179;           > 00 26 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B354FB5350, 16 bytes long.
 Data: <&#216;%&#250;T&#179;           > D8 25 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B354FB5990, 16 bytes long.
 Data: <&#176;%&#250;T&#179;           > B0 25 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B354FB5940, 16 bytes long.
 Data: < %&#250;T&#179;           > 88 25 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B354FB13C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{280} normal block at 0x000001B354FB5300, 16 bytes long.
 Data: <`%&#250;T&#179;           > 60 25 FA 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B354FA2560, 320 bytes long.
 Data: < S&#251;T&#179;   &#192; &#251;T&#179;   > 00 53 FB 54 B3 01 00 00 C0 13 FB 54 B3 01 00 00 
{278} normal block at 0x000001B354FB52B0, 16 bytes long.
 Data: <pc&#251;T&#179;           > 70 63 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B354FB5F30, 16 bytes long.
 Data: <Hc&#251;T&#179;           > 48 63 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B354FB12A0, 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 0x000001B354FB5CB0, 16 bytes long.
 Data: < c&#251;T&#179;           > 20 63 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B354FB1120, 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 0x000001B354FB5C60, 16 bytes long.
 Data: <hb&#251;T&#179;           > 68 62 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B354FB5530, 16 bytes long.
 Data: <@b&#251;T&#179;           > 40 62 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B354FB55D0, 16 bytes long.
 Data: < b&#251;T&#179;           > 18 62 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B354FB5260, 16 bytes long.
 Data: <&#240;a&#251;T&#179;           > F0 61 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B354FB5E90, 16 bytes long.
 Data: <&#200;a&#251;T&#179;           > C8 61 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B354FB5170, 16 bytes long.
 Data: <&#160;a&#251;T&#179;           > A0 61 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B354FB5670, 16 bytes long.
 Data: <@F&#251;T&#179;           > 40 46 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B354FB4640, 40 bytes long.
 Data: <pV&#251;T&#179;   &#192;y&#202;V&#179;   > 70 56 FB 54 B3 01 00 00 C0 79 CA 56 B3 01 00 00 
{264} normal block at 0x000001B354FB5B20, 16 bytes long.
 Data: < a&#251;T&#179;           > 80 61 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B354FB54E0, 16 bytes long.
 Data: <Xa&#251;T&#179;           > 58 61 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B354FB0D00, 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 0x000001B354FB5490, 16 bytes long.
 Data: <0a&#251;T&#179;           > 30 61 FB 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B354FB6130, 992 bytes long.
 Data: < T&#251;T&#179;     &#251;T&#179;   > 90 54 FB 54 B3 01 00 00 00 0D FB 54 B3 01 00 00 
{96} normal block at 0x000001B354FB0BE0, 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 0x000001B354FAD0D0, 16 bytes long.
 Data: <`&#253;&#249;T&#179;           > 60 FD F9 54 B3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B354F9FD60, 40 bytes long.
 Data: <&#208;&#208;&#250;T&#179;   &#224; &#251;T&#179;   > D0 D0 FA 54 B3 01 00 00 E0 0B FB 54 B3 01 00 00 
{73} normal block at 0x000001B354FACE50, 16 bytes long.
 Data: < &#234;M&#244;&#247;           > 80 EA 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B354FAD6C0, 16 bytes long.
 Data: <@&#233;M&#244;&#247;           > 40 E9 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B354FAD8A0, 16 bytes long.
 Data: <&#248;WJ&#244;&#247;           > F8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B354FADD00, 16 bytes long.
 Data: <&#216;WJ&#244;&#247;           > D8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B354FAD7B0, 16 bytes long.
 Data: <P J&#244;&#247;           > 50 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B354FACDB0, 16 bytes long.
 Data: <0 J&#244;&#247;           > 30 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B354FADBC0, 16 bytes long.
 Data: <&#224; J&#244;&#247;           > E0 02 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B354FAD3A0, 16 bytes long.
 Data: <  J&#244;&#247;           > 10 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B354FAD080, 16 bytes long.
 Data: <p J&#244;&#247;           > 70 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B354FAD2B0, 16 bytes long.
 Data: < &#192;H&#244;&#247;           > 18 C0 48 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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