Task 38612694

Name MCL1_A24_A32_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND4838_0
Workunit 31565272
Created 16 Apr 2026, 10:33:42 UTC
Sent 16 Apr 2026, 10:33:47 UTC
Report deadline 21 Apr 2026, 10:33:47 UTC
Received 16 Apr 2026, 15:26:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 2 hours 41 min 9 sec
CPU time 2 hours 1 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.68 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:45:45 (24788): wrapper (7.9.26016): starting
14:45:45 (24788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
14:45:46 (24788): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:45:46 (24788): 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:\BOINC\slots\31\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:\BOINC\slots\31\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
17:26:00 (24788): C:/Windows/system32/cmd.exe exited; CPU time 7304.250000
17:26:00 (24788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 128719513 bytes.
Dumping objects ->
{3835573} normal block at 0x0000021AF4784CF0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x0000021AF65AFCB0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x0000021AF65AFFB0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x0000021AF65AFB30, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x0000021AF65AFC50, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x0000021AF4784AC0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x0000021AF477C110, 200 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) : {3835484} normal block at 0x0000021AF477FC90, 8 bytes long.
 Data: <  u&#244;    > 00 00 75 F4 1A 02 00 00 
{3834707} normal block at 0x0000021AF477AF00, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021AF477FF10, 8 bytes long.
 Data: <&#192;&#202;}&#244;    > C0 CA 7D F4 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021AF4772400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021AF47712F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021AF4786240, 16 bytes long.
 Data: < gx&#244;            > 18 67 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021AF47855C0, 16 bytes long.
 Data: <&#240;fx&#244;            > F0 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021AF47812C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021AF47859D0, 16 bytes long.
 Data: <&#200;fx&#244;            > C8 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021AF4785A70, 16 bytes long.
 Data: <&#160;fx&#244;            > A0 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021AF47861F0, 16 bytes long.
 Data: <xfx&#244;            > 78 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AF4785D90, 16 bytes long.
 Data: <Pfx&#244;            > 50 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021AF4784E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021AF4785520, 16 bytes long.
 Data: <&#168;&#237;v&#244;            > A8 ED 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021AF4780900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021AF4785AC0, 16 bytes long.
 Data: < &#237;v&#244;            > 80 ED 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021AF4785840, 16 bytes long.
 Data: <X&#237;v&#244;            > 58 ED 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021AF4785A20, 16 bytes long.
 Data: <0&#237;v&#244;            > 30 ED 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AF4785700, 16 bytes long.
 Data: < &#237;v&#244;            > 08 ED 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AF4785CA0, 16 bytes long.
 Data: <&#224;&#236;v&#244;            > E0 EC 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AF47854D0, 16 bytes long.
 Data: <&#184;&#236;v&#244;            > B8 EC 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021AF47806C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021AF4786380, 16 bytes long.
 Data: < &#236;v&#244;            > 90 EC 76 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021AF476EC90, 320 bytes long.
 Data: < cx&#244;    &#192; x&#244;    > 80 63 78 F4 1A 02 00 00 C0 06 78 F4 1A 02 00 00 
{274} normal block at 0x0000021AF4786060, 16 bytes long.
 Data: <0fx&#244;            > 30 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021AF4785F20, 16 bytes long.
 Data: < fx&#244;            > 08 66 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021AF4780C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021AF47856B0, 16 bytes long.
 Data: <&#224;ex&#244;            > E0 65 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021AF4780FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021AF4785980, 16 bytes long.
 Data: <(ex&#244;            > 28 65 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021AF4785D40, 16 bytes long.
 Data: < ex&#244;            > 00 65 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021AF4786010, 16 bytes long.
 Data: <&#216;dx&#244;            > D8 64 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AF4785E30, 16 bytes long.
 Data: <&#176;dx&#244;            > B0 64 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AF4785480, 16 bytes long.
 Data: < dx&#244;            > 88 64 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021AF4785930, 16 bytes long.
 Data: <`dx&#244;            > 60 64 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021AF4785B10, 16 bytes long.
 Data: < Lx&#244;            > 10 4C 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021AF4784C10, 40 bytes long.
 Data: < [x&#244;    &#192;Jx&#244;    > 10 5B 78 F4 1A 02 00 00 C0 4A 78 F4 1A 02 00 00 
{260} normal block at 0x0000021AF4786150, 16 bytes long.
 Data: <@dx&#244;            > 40 64 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021AF4785F70, 16 bytes long.
 Data: < dx&#244;            > 18 64 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021AF4781200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021AF47858E0, 16 bytes long.
 Data: <&#240;cx&#244;            > F0 63 78 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021AF47863F0, 992 bytes long.
 Data: <&#224;Xx&#244;      x&#244;    > E0 58 78 F4 1A 02 00 00 00 12 78 F4 1A 02 00 00 
{92} normal block at 0x0000021AF4780960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021AF47801E0, 16 bytes long.
 Data: <&#176; w&#244;            > B0 02 77 F4 1A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021AF47702B0, 40 bytes long.
 Data: <&#224; x&#244;    `	x&#244;    > E0 01 78 F4 1A 02 00 00 60 09 78 F4 1A 02 00 00 
{69} normal block at 0x0000021AF47803C0, 16 bytes long.
 Data: < &#234;&#229; &#247;           > 80 EA E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021AF477FB00, 16 bytes long.
 Data: <@&#233;&#229; &#247;           > 40 E9 E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021AF477F470, 16 bytes long.
 Data: <&#248;W&#226; &#247;           > F8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AF477F6F0, 16 bytes long.
 Data: <&#216;W&#226; &#247;           > D8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AF477F5B0, 16 bytes long.
 Data: <P &#226; &#247;           > 50 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AF477FAB0, 16 bytes long.
 Data: <0 &#226; &#247;           > 30 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AF477FBF0, 16 bytes long.
 Data: <&#224; &#226; &#247;           > E0 02 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AF477F7E0, 16 bytes long.
 Data: <  &#226; &#247;           > 10 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AF477FA60, 16 bytes long.
 Data: <p &#226; &#247;           > 70 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021AF477FC40, 16 bytes long.
 Data: < &#192;&#224; &#247;           > 18 C0 E0 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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