Task 38610155

Name MCL1_A13_A22_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND2862_0
Workunit 31563104
Created 15 Apr 2026, 7:00:14 UTC
Sent 15 Apr 2026, 7:00:19 UTC
Report deadline 20 Apr 2026, 7:00:19 UTC
Received 15 Apr 2026, 8:50:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 43 min 15 sec
CPU time 1 hours 39 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.16 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:01:17 (12212): wrapper (7.9.26016): starting
02:01:17 (12212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
02:01:18 (12212): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:01:18 (12212): 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\20\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\20\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
03:43:41 (12212): C:/Windows/system32/cmd.exe exited; CPU time 5992.406250
03:43:41 (12212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 121724947 bytes.
Dumping objects ->
{3835495} normal block at 0x0000014C89AED650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000014C87D24E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x0000014C87D24B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x0000014C87D24930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x0000014C87D24D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000014C89B3A500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835407} normal block at 0x0000014C87D1DD60, 8 bytes long.
 Data: <    L   > 00 00 1E 88 4C 01 00 00 
{3833967} normal block at 0x0000014C87D1D270, 8 bytes long.
 Data: <`N&#185;&#137;L   > 60 4E B9 89 4C 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000014C87D10CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000014C87D0F680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000014C87D25230, 16 bytes long.
 Data: <(d&#210;&#135;L           > 28 64 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014C87D255A0, 16 bytes long.
 Data: < d&#210;&#135;L           > 00 64 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014C87D1FA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000014C87D25C30, 16 bytes long.
 Data: <&#216;c&#210;&#135;L           > D8 63 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014C87D25A00, 16 bytes long.
 Data: <&#176;c&#210;&#135;L           > B0 63 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014C87D25BE0, 16 bytes long.
 Data: < c&#210;&#135;L           > 88 63 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014C87D25910, 16 bytes long.
 Data: <`c&#210;&#135;L           > 60 63 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014C87D249A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000014C87D25500, 16 bytes long.
 Data: <&#216;O&#210;&#135;L           > D8 4F D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014C87D1F9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000014C87D25FF0, 16 bytes long.
 Data: <&#176;O&#210;&#135;L           > B0 4F D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014C87D25B90, 16 bytes long.
 Data: < O&#210;&#135;L           > 88 4F D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014C87D25550, 16 bytes long.
 Data: <`O&#210;&#135;L           > 60 4F D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014C87D252D0, 16 bytes long.
 Data: <8O&#210;&#135;L           > 38 4F D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014C87D25B40, 16 bytes long.
 Data: < O&#210;&#135;L           > 10 4F D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014C87D25460, 16 bytes long.
 Data: <&#232;N&#210;&#135;L           > E8 4E D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014C87D1FB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000014C87D25CD0, 16 bytes long.
 Data: <&#192;N&#210;&#135;L           > C0 4E D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014C87D24EC0, 320 bytes long.
 Data: <&#208;\&#210;&#135;L   P&#251;&#209;&#135;L   > D0 5C D2 87 4C 01 00 00 50 FB D1 87 4C 01 00 00 
{279} normal block at 0x0000014C87D251E0, 16 bytes long.
 Data: <@c&#210;&#135;L           > 40 63 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014C87D25280, 16 bytes long.
 Data: < c&#210;&#135;L           > 18 63 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014C87D1FBB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000014C87D25960, 16 bytes long.
 Data: <&#240;b&#210;&#135;L           > F0 62 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014C87D1F610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000014C87D253C0, 16 bytes long.
 Data: <8b&#210;&#135;L           > 38 62 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014C87D25820, 16 bytes long.
 Data: < b&#210;&#135;L           > 10 62 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014C87D258C0, 16 bytes long.
 Data: <&#232;a&#210;&#135;L           > E8 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014C87D256E0, 16 bytes long.
 Data: <&#192;a&#210;&#135;L           > C0 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014C87D25690, 16 bytes long.
 Data: < a&#210;&#135;L           > 98 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014C87D257D0, 16 bytes long.
 Data: <pa&#210;&#135;L           > 70 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014C87D259B0, 16 bytes long.
 Data: < M&#210;&#135;L           > 20 4D D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014C87D24D20, 40 bytes long.
 Data: <&#176;Y&#210;&#135;L    &#165;&#179;&#137;L   > B0 59 D2 87 4C 01 00 00 00 A5 B3 89 4C 01 00 00 
{265} normal block at 0x0000014C87D25190, 16 bytes long.
 Data: <Pa&#210;&#135;L           > 50 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014C87D25E60, 16 bytes long.
 Data: <(a&#210;&#135;L           > 28 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014C87D1F490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000014C87D25410, 16 bytes long.
 Data: < a&#210;&#135;L           > 00 61 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014C87D26100, 992 bytes long.
 Data: < T&#210;&#135;L    &#244;&#209;&#135;L   > 10 54 D2 87 4C 01 00 00 90 F4 D1 87 4C 01 00 00 
{97} normal block at 0x0000014C87D1F3D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000014C87D1D900, 16 bytes long.
 Data: < G&#210;&#135;L           > 00 47 D2 87 4C 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000014C87D24700, 40 bytes long.
 Data: < &#217;&#209;&#135;L   &#208;&#243;&#209;&#135;L   > 00 D9 D1 87 4C 01 00 00 D0 F3 D1 87 4C 01 00 00 
{74} normal block at 0x0000014C87D1D680, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000014C87D1D180, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014C87D1D9F0, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014C87D1D860, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014C87D1DD10, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014C87D1DF40, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014C87D1D3B0, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014C87D1DC70, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014C87D1DBD0, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014C87D1D5E0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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