Task 38614131

Name MCL1_A34_A04_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND2240_1
Workunit 31561214
Created 17 Apr 2026, 9:01:18 UTC
Sent 17 Apr 2026, 9:01:21 UTC
Report deadline 22 Apr 2026, 9:01:21 UTC
Received 17 Apr 2026, 15:48:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 2 hours 56 min 53 sec
CPU time 2 hours 49 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.47 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:47:49 (14032): wrapper (7.9.26016): starting
07:47:49 (14032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
07:47:50 (14032): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:47:50 (14032): 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
10:43:59 (14032): C:/Windows/system32/cmd.exe exited; CPU time 10193.828125
10:43:59 (14032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 133107415 bytes.
Dumping objects ->
{3835566} normal block at 0x000001C195E560A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001C195E563B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001C195E56570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001C195E56340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001C195E562D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001C197CC48B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001C195E400D0, 235 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) : {3835477} normal block at 0x000001C195E4DD20, 8 bytes long.
 Data: <  /&#150;&#193;   > 00 00 2F 96 C1 01 00 00 
{3834701} normal block at 0x000001C195E3B5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001C195E4CE20, 8 bytes long.
 Data: <&#176;&#212;&#227;&#149;&#193;   > B0 D4 E3 95 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C195E40EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C195E41CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001C195E547F0, 16 bytes long.
 Data: < ]&#229;&#149;&#193;           > 98 5D E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C195E55330, 16 bytes long.
 Data: <p]&#229;&#149;&#193;           > 70 5D E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C195E51030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001C195E550B0, 16 bytes long.
 Data: <H]&#229;&#149;&#193;           > 48 5D E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C195E54E30, 16 bytes long.
 Data: < ]&#229;&#149;&#193;           > 20 5D E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C195E55600, 16 bytes long.
 Data: <&#248;\&#229;&#149;&#193;           > F8 5C E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C195E54CA0, 16 bytes long.
 Data: <&#208;\&#229;&#149;&#193;           > D0 5C E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C195E56490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001C195E55060, 16 bytes long.
 Data: <&#232; &#228;&#149;&#193;           > E8 04 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C195E50C10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001C195E54D90, 16 bytes long.
 Data: <&#192; &#228;&#149;&#193;           > C0 04 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C195E54A20, 16 bytes long.
 Data: <  &#228;&#149;&#193;           > 98 04 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C195E55290, 16 bytes long.
 Data: <p &#228;&#149;&#193;           > 70 04 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C195E555B0, 16 bytes long.
 Data: <H &#228;&#149;&#193;           > 48 04 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C195E55240, 16 bytes long.
 Data: <  &#228;&#149;&#193;           > 20 04 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C195E547A0, 16 bytes long.
 Data: <&#248; &#228;&#149;&#193;           > F8 03 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C195E50A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001C195E54DE0, 16 bytes long.
 Data: <&#208; &#228;&#149;&#193;           > D0 03 E4 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C195E403D0, 320 bytes long.
 Data: <&#224;M&#229;&#149;&#193;   0 &#229;&#149;&#193;   > E0 4D E5 95 C1 01 00 00 30 0A E5 95 C1 01 00 00 
{272} normal block at 0x000001C195E548E0, 16 bytes long.
 Data: <&#176;\&#229;&#149;&#193;           > B0 5C E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C195E54750, 16 bytes long.
 Data: < \&#229;&#149;&#193;           > 88 5C E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C195E50DF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001C195E552E0, 16 bytes long.
 Data: <`\&#229;&#149;&#193;           > 60 5C E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C195E50370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001C195E55380, 16 bytes long.
 Data: <&#168;[&#229;&#149;&#193;           > A8 5B E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C195E54FC0, 16 bytes long.
 Data: < [&#229;&#149;&#193;           > 80 5B E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C195E551F0, 16 bytes long.
 Data: <X[&#229;&#149;&#193;           > 58 5B E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C195E554C0, 16 bytes long.
 Data: <0[&#229;&#149;&#193;           > 30 5B E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C195E549D0, 16 bytes long.
 Data: < [&#229;&#149;&#193;           > 08 5B E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C195E54C00, 16 bytes long.
 Data: <&#224;Z&#229;&#149;&#193;           > E0 5A E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C195E55150, 16 bytes long.
 Data: < a&#229;&#149;&#193;           > 80 61 E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C195E56180, 40 bytes long.
 Data: <PQ&#229;&#149;&#193;   &#176;H&#204;&#151;&#193;   > 50 51 E5 95 C1 01 00 00 B0 48 CC 97 C1 01 00 00 
{258} normal block at 0x000001C195E54930, 16 bytes long.
 Data: <&#192;Z&#229;&#149;&#193;           > C0 5A E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C195E55560, 16 bytes long.
 Data: < Z&#229;&#149;&#193;           > 98 5A E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C195E50E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001C195E54ED0, 16 bytes long.
 Data: <pZ&#229;&#149;&#193;           > 70 5A E5 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C195E55A70, 992 bytes long.
 Data: <&#208;N&#229;&#149;&#193;   P &#229;&#149;&#193;   > D0 4E E5 95 C1 01 00 00 50 0E E5 95 C1 01 00 00 
{90} normal block at 0x000001C195E50730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001C195E4D960, 16 bytes long.
 Data: < &#186;&#227;&#149;&#193;           > 00 BA E3 95 C1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001C195E3BA00, 40 bytes long.
 Data: <`&#217;&#228;&#149;&#193;   0 &#229;&#149;&#193;   > 60 D9 E4 95 C1 01 00 00 30 07 E5 95 C1 01 00 00 
{67} normal block at 0x000001C195E4D500, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C195E4CF10, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C195E4D230, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C195E4D0A0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C195E4D460, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C195E4DCD0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C195E4D000, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C195E4D410, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C195E4DC80, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C195E4DAA0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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