Task 38609741

Name MCL1_A22_A06_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND9770_1
Workunit 31562743
Created 15 Apr 2026, 2:36:05 UTC
Sent 15 Apr 2026, 2:36:06 UTC
Report deadline 20 Apr 2026, 2:36:06 UTC
Received 15 Apr 2026, 5:46:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 2 hours 27 min 36 sec
CPU time 2 hours 27 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.78 MB
Peak swap size 9.68 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:16:50 (9544): wrapper (7.9.26016): starting
05:16:50 (9544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
05:16:51 (9544): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:16:51 (9544): 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
07:45:38 (9544): C:/Windows/system32/cmd.exe exited; CPU time 8856.656250
07:45:38 (9544): 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: 157695899 bytes.
Dumping objects ->
{3835196} normal block at 0x000002DD04A6E340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002DD04A6DC40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000002DD02D255D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x000002DD02D25720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000002DD02D25560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x000002DD04ABBBB0, 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) : {3835108} normal block at 0x000002DD02D1DF70, 8 bytes long.
 Data: <  # &#221;   > 00 00 23 03 DD 02 00 00 
{3833961} normal block at 0x000002DD02D1D610, 8 bytes long.
 Data: <&#208;&#211;&#208; &#221;   > D0 D3 D0 02 DD 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002DD02D12590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002DD02D11690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002DD02D25F10, 16 bytes long.
 Data: <hp&#210; &#221;           > 68 70 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DD02D26690, 16 bytes long.
 Data: <@p&#210; &#221;           > 40 70 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DD02D1F980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002DD02D267D0, 16 bytes long.
 Data: < p&#210; &#221;           > 18 70 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DD02D265F0, 16 bytes long.
 Data: <&#240;o&#210; &#221;           > F0 6F D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DD02D269B0, 16 bytes long.
 Data: <&#200;o&#210; &#221;           > C8 6F D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DD02D26A00, 16 bytes long.
 Data: <&#160;o&#210; &#221;           > A0 6F D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DD02D25170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002DD02D26B90, 16 bytes long.
 Data: <  &#210; &#221;           > 98 12 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DD02D1F9E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002DD02D26370, 16 bytes long.
 Data: <p &#210; &#221;           > 70 12 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DD02D260F0, 16 bytes long.
 Data: <H &#210; &#221;           > 48 12 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DD02D265A0, 16 bytes long.
 Data: <  &#210; &#221;           > 20 12 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DD02D26910, 16 bytes long.
 Data: <&#248; &#210; &#221;           > F8 11 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DD02D26780, 16 bytes long.
 Data: <&#208; &#210; &#221;           > D0 11 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DD02D26C30, 16 bytes long.
 Data: <&#168; &#210; &#221;           > A8 11 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DD02D20040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002DD02D26640, 16 bytes long.
 Data: <  &#210; &#221;           > 80 11 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DD02D21180, 320 bytes long.
 Data: <@f&#210; &#221;   @ &#210; &#221;   > 40 66 D2 02 DD 02 00 00 40 00 D2 02 DD 02 00 00 
{276} normal block at 0x000002DD02D26730, 16 bytes long.
 Data: < o&#210; &#221;           > 80 6F D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DD02D26050, 16 bytes long.
 Data: <Xo&#210; &#221;           > 58 6F D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DD02D1FC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002DD02D26550, 16 bytes long.
 Data: <0o&#210; &#221;           > 30 6F D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DD02D1FF20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002DD02D26500, 16 bytes long.
 Data: <xn&#210; &#221;           > 78 6E D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DD02D262D0, 16 bytes long.
 Data: <Pn&#210; &#221;           > 50 6E D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DD02D26CD0, 16 bytes long.
 Data: <(n&#210; &#221;           > 28 6E D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DD02D26A50, 16 bytes long.
 Data: < n&#210; &#221;           > 00 6E D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DD02D26AA0, 16 bytes long.
 Data: <&#216;m&#210; &#221;           > D8 6D D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DD02D26280, 16 bytes long.
 Data: <&#176;m&#210; &#221;           > B0 6D D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DD02D26230, 16 bytes long.
 Data: <pX&#210; &#221;           > 70 58 D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DD02D25870, 40 bytes long.
 Data: <0b&#210; &#221;   &#176;&#187;&#171; &#221;   > 30 62 D2 02 DD 02 00 00 B0 BB AB 04 DD 02 00 00 
{262} normal block at 0x000002DD02D268C0, 16 bytes long.
 Data: < m&#210; &#221;           > 90 6D D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DD02D25E20, 16 bytes long.
 Data: <hm&#210; &#221;           > 68 6D D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DD02D1FBC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002DD02D26320, 16 bytes long.
 Data: <@m&#210; &#221;           > 40 6D D2 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002DD02D26D40, 992 bytes long.
 Data: < c&#210; &#221;   &#192;&#251;&#209; &#221;   > 20 63 D2 02 DD 02 00 00 C0 FB D1 02 DD 02 00 00 
{94} normal block at 0x000002DD02D1F8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002DD02D1D980, 16 bytes long.
 Data: < &#232;&#208; &#221;           > 00 E8 D0 02 DD 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002DD02D0E800, 40 bytes long.
 Data: < &#217;&#209; &#221;   &#192;&#248;&#209; &#221;   > 80 D9 D1 02 DD 02 00 00 C0 F8 D1 02 DD 02 00 00 
{71} normal block at 0x000002DD02D1DBB0, 16 bytes long.
 Data: < &#234;&#196;T&#247;           > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DD02D1DA20, 16 bytes long.
 Data: <@&#233;&#196;T&#247;           > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DD02D1E3D0, 16 bytes long.
 Data: <&#248;W&#193;T&#247;           > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DD02D1D7F0, 16 bytes long.
 Data: <&#216;W&#193;T&#247;           > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DD02D1DF20, 16 bytes long.
 Data: <P &#193;T&#247;           > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DD02D1D890, 16 bytes long.
 Data: <0 &#193;T&#247;           > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DD02D1DFC0, 16 bytes long.
 Data: <&#224; &#193;T&#247;           > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DD02D1E380, 16 bytes long.
 Data: <  &#193;T&#247;           > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DD02D1D840, 16 bytes long.
 Data: <p &#193;T&#247;           > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DD02D1DC50, 16 bytes long.
 Data: < &#192;&#191;T&#247;           > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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