Task 38621414

Name MCL1_A41_A06_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND2655_1
Workunit 31572239
Created 20 Apr 2026, 9:25:28 UTC
Sent 20 Apr 2026, 9:25:35 UTC
Report deadline 25 Apr 2026, 9:25:35 UTC
Received 20 Apr 2026, 13:24:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 3 hours 58 min 37 sec
CPU time 3 hours 41 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,282.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.58 MB
Peak swap size 3.48 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:27:14 (4492): wrapper (7.9.26016): starting
11:27:14 (4492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
11:27:15 (4492): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:15 (4492): 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 'D:\ProgramData\BOINC\slots\5\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 'D:\ProgramData\BOINC\slots\5\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
15:24:26 (4492): C:/Windows/system32/cmd.exe exited; CPU time 13314.078125
15:24:26 (4492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 230678456 bytes.
Dumping objects ->
{3835280} normal block at 0x000002618A3E0840, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000002618A3E13A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002618A3E0ED0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000002618A3E0DF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002618A3E0A70, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000002618A48CB80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002618A3E4060, 85 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) : {3835191} normal block at 0x0000026188988E90, 8 bytes long.
 Data: <  +&#138;a   > 00 00 2B 8A 61 02 00 00 
{3834566} normal block at 0x000002618A3E4E20, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000026188988A30, 8 bytes long.
 Data: < O>&#138;a   > 80 4F 3E 8A 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000261889924F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002618897B780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000026188993D00, 16 bytes long.
 Data: <(K  a           > 28 4B 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026188993F30, 16 bytes long.
 Data: < K  a           > 00 4B 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002618898D720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000026188993440, 16 bytes long.
 Data: <&#216;J  a           > D8 4A 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026188993C10, 16 bytes long.
 Data: <&#176;J  a           > B0 4A 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026188993A80, 16 bytes long.
 Data: < J  a           > 88 4A 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026188993850, 16 bytes long.
 Data: <`J  a           > 60 4A 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002618898FE40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000026188993CB0, 16 bytes long.
 Data: < &#246;  a           > 08 F6 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002618898D180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000026188993EE0, 16 bytes long.
 Data: <&#224;&#245;  a           > E0 F5 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026188994160, 16 bytes long.
 Data: <&#184;&#245;  a           > B8 F5 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026188993800, 16 bytes long.
 Data: < &#245;  a           > 90 F5 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026188993620, 16 bytes long.
 Data: <h&#245;  a           > 68 F5 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000261889934E0, 16 bytes long.
 Data: <@&#245;  a           > 40 F5 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026188993A30, 16 bytes long.
 Data: < &#245;  a           > 18 F5 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002618898D4E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000261889937B0, 16 bytes long.
 Data: <&#240;&#244;  a           > F0 F4 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002618898F4F0, 320 bytes long.
 Data: <&#176;7  a   &#224;&#212;  a   > B0 37 99 88 61 02 00 00 E0 D4 98 88 61 02 00 00 
{275} normal block at 0x0000026188994110, 16 bytes long.
 Data: <@J  a           > 40 4A 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026188993C60, 16 bytes long.
 Data: < J  a           > 18 4A 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002618898D840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000026188993530, 16 bytes long.
 Data: <&#240;I  a           > F0 49 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002618898D5A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000261889938F0, 16 bytes long.
 Data: <8I  a           > 38 49 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026188994250, 16 bytes long.
 Data: < I  a           > 10 49 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026188993FD0, 16 bytes long.
 Data: <&#232;H  a           > E8 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000261889940C0, 16 bytes long.
 Data: <&#192;H  a           > C0 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261889938A0, 16 bytes long.
 Data: < H  a           > 98 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026188993710, 16 bytes long.
 Data: <pH  a           > 70 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026188993760, 16 bytes long.
 Data: <&#192;&#250;  a           > C0 FA 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002618898FAC0, 40 bytes long.
 Data: <`7  a    &#203;H&#138;a   > 60 37 99 88 61 02 00 00 80 CB 48 8A 61 02 00 00 
{261} normal block at 0x0000026188994020, 16 bytes long.
 Data: <PH  a           > 50 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026188993990, 16 bytes long.
 Data: <(H  a           > 28 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002618898D2A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000026188993D50, 16 bytes long.
 Data: < H  a           > 00 48 99 88 61 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026188994800, 992 bytes long.
 Data: <P=  a   &#160;&#210;  a   > 50 3D 99 88 61 02 00 00 A0 D2 98 88 61 02 00 00 
{93} normal block at 0x000002618898D120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000026188988300, 16 bytes long.
 Data: <&#240;&#252;  a           > F0 FC 98 88 61 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002618898FCF0, 40 bytes long.
 Data: < &#131;  a    &#209;  a   > 00 83 98 88 61 02 00 00 20 D1 98 88 61 02 00 00 
{70} normal block at 0x0000026188988C10, 16 bytes long.
 Data: < &#234;&#233;-&#247;           > 80 EA E9 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026188988D50, 16 bytes long.
 Data: <@&#233;&#233;-&#247;           > 40 E9 E9 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000261889888F0, 16 bytes long.
 Data: <&#248;W&#230;-&#247;           > F8 57 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026188988210, 16 bytes long.
 Data: <&#216;W&#230;-&#247;           > D8 57 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026188988B20, 16 bytes long.
 Data: <P &#230;-&#247;           > 50 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000261889882B0, 16 bytes long.
 Data: <0 &#230;-&#247;           > 30 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026188988BC0, 16 bytes long.
 Data: <&#224; &#230;-&#247;           > E0 02 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026188988B70, 16 bytes long.
 Data: <  &#230;-&#247;           > 10 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261889881C0, 16 bytes long.
 Data: <p &#230;-&#247;           > 70 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026188988260, 16 bytes long.
 Data: < &#192;&#228;-&#247;           > 18 C0 E4 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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