Task 38607063

Name MCL1_A30_A15_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND1131_1
Workunit 31560488
Created 14 Apr 2026, 8:35:22 UTC
Sent 14 Apr 2026, 8:35:51 UTC
Report deadline 19 Apr 2026, 8:35:51 UTC
Received 15 Apr 2026, 9:13:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 5 hours 40 min 18 sec
CPU time 5 hours 40 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.66 MB
Peak swap size 4.98 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:33:15 (14936): wrapper (7.9.26016): starting
12:33:15 (14936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
12:33:16 (14936): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:33:16 (14936): 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
18:12:54 (14936): C:/Windows/system32/cmd.exe exited; CPU time 20404.375000
18:12:54 (14936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 274791007 bytes.
Dumping objects ->
{3835324} normal block at 0x00000150F6A89180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x00000150F6A89110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x00000150F6A64A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x00000150F6A649A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000150F6A648C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x00000150F89F6280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000150F6ABC120, 140 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) : {3835235} normal block at 0x00000150F6A5D490, 8 bytes long.
 Data: <    P   > 00 00 E2 F6 50 01 00 00 
{3834639} normal block at 0x00000150F6ABA990, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x00000150F6A5D440, 8 bytes long.
 Data: <@&#215;&#164; P   > 40 D7 A4 F6 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000150F6A521A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000150F6A4EC10, 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 0x00000150F6A66170, 16 bytes long.
 Data: < e&#166; P           > F8 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000150F6A66120, 16 bytes long.
 Data: <&#208;e&#166; P           > D0 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000150F6A61080, 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 0x00000150F6A660D0, 16 bytes long.
 Data: <&#168;e&#166; P           > A8 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000150F6A66080, 16 bytes long.
 Data: < e&#166; P           > 80 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000150F6A65E50, 16 bytes long.
 Data: <Xe&#166; P           > 58 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000150F6A65360, 16 bytes long.
 Data: <0e&#166; P           > 30 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000150F6A64D20, 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 0x00000150F6A656D0, 16 bytes long.
 Data: <&#216;&#180;&#164; P           > D8 B4 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000150F6A60A20, 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 0x00000150F6A65A40, 16 bytes long.
 Data: <&#176;&#180;&#164; P           > B0 B4 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000150F6A653B0, 16 bytes long.
 Data: < &#180;&#164; P           > 88 B4 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000150F6A65B30, 16 bytes long.
 Data: <`&#180;&#164; P           > 60 B4 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000150F6A654F0, 16 bytes long.
 Data: <8&#180;&#164; P           > 38 B4 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000150F6A65FE0, 16 bytes long.
 Data: < &#180;&#164; P           > 10 B4 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000150F6A654A0, 16 bytes long.
 Data: < &#179;&#164; P           > E8 B3 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000150F6A61380, 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 0x00000150F6A655E0, 16 bytes long.
 Data: <&#192;&#179;&#164; P           > C0 B3 A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000150F6A4B3C0, 320 bytes long.
 Data: < U&#166; P     &#166; P   > E0 55 A6 F6 50 01 00 00 80 13 A6 F6 50 01 00 00 
{276} normal block at 0x00000150F6A661C0, 16 bytes long.
 Data: < e&#166; P           > 10 65 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000150F6A66030, 16 bytes long.
 Data: < d&#166; P           > E8 64 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000150F6A612C0, 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 0x00000150F6A659A0, 16 bytes long.
 Data: <&#192;d&#166; P           > C0 64 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000150F6A610E0, 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 0x00000150F6A65D10, 16 bytes long.
 Data: < d&#166; P           > 08 64 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000150F6A65F40, 16 bytes long.
 Data: < c&#166; P           > E0 63 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000150F6A65EF0, 16 bytes long.
 Data: <&#184;c&#166; P           > B8 63 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000150F6A65D60, 16 bytes long.
 Data: < c&#166; P           > 90 63 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000150F6A66210, 16 bytes long.
 Data: <hc&#166; P           > 68 63 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000150F6A65E00, 16 bytes long.
 Data: <@c&#166; P           > 40 63 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000150F6A65EA0, 16 bytes long.
 Data: < G&#166; P           > E0 47 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000150F6A647E0, 40 bytes long.
 Data: < ^&#166; P    b  P   > A0 5E A6 F6 50 01 00 00 80 62 9F F8 50 01 00 00 
{262} normal block at 0x00000150F6A66260, 16 bytes long.
 Data: < c&#166; P           > 20 63 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000150F6A659F0, 16 bytes long.
 Data: < b&#166; P           > F8 62 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000150F6A60CC0, 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 0x00000150F6A65A90, 16 bytes long.
 Data: <&#208;b&#166; P           > D0 62 A6 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000150F6A662D0, 992 bytes long.
 Data: < Z&#166; P   &#192; &#166; P   > 90 5A A6 F6 50 01 00 00 C0 0C A6 F6 50 01 00 00 
{94} normal block at 0x00000150F6A60C60, 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 0x00000150F6A5D800, 16 bytes long.
 Data: <0 &#164; P           > 30 FE A4 F6 50 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000150F6A4FE30, 40 bytes long.
 Data: < &#216;&#165; P   ` &#166; P   > 00 D8 A5 F6 50 01 00 00 60 0C A6 F6 50 01 00 00 
{69} normal block at 0x00000150F6A5D3F0, 16 bytes long.
 Data: <                > 80 EA 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000150F6A5D1C0, 16 bytes long.
 Data: <@               > 40 E9 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000150F6A5DDF0, 16 bytes long.
 Data: < W              > F8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000150F6A5D3A0, 16 bytes long.
 Data: <&#216;W              > D8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000150F6A5D030, 16 bytes long.
 Data: <P               > 50 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000150F6A5D0D0, 16 bytes long.
 Data: <0               > 30 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000150F6A5DA80, 16 bytes long.
 Data: <                > E0 02 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000150F6A5D350, 16 bytes long.
 Data: <                > 10 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000150F6A5CFE0, 16 bytes long.
 Data: <p               > 70 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000150F6A5DA30, 16 bytes long.
 Data: < &#192;              > 18 C0 95 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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