Task 38621262

Name MCL1_A36_A22_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND8573_0
Workunit 31572150
Created 20 Apr 2026, 8:34:42 UTC
Sent 20 Apr 2026, 8:34:49 UTC
Report deadline 25 Apr 2026, 8:34:49 UTC
Received 20 Apr 2026, 16:42:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638259
Run time 7 hours 6 min 54 sec
CPU time 6 hours 11 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,070.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 420.61 MB
Peak swap size 3.49 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:36:17 (9356): wrapper (7.9.26016): starting
04:36:17 (9356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
04:36:19 (9356): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:36:19 (9356): 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\9\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\9\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
11:41:39 (9356): C:/Windows/system32/cmd.exe exited; CPU time 22300.390625
11:41:39 (9356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 383082735 bytes.
Dumping objects ->
{3835273} normal block at 0x000001FDA1D4D0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001FDA1D4C2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001FDA00D4420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001FDA00D41F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001FDA00D48F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001FDA1D97D70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001FDA1DAE330, 102 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) : {3835184} normal block at 0x000001FDA00CD0B0, 8 bytes long.
 Data: <  j&#160;&#253;   > 00 00 6A A0 FD 01 00 00 
{3834563} normal block at 0x000001FDA1DAE1D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001FDA00CCF70, 8 bytes long.
 Data: < C&#223;&#161;&#253;   > 80 43 DF A1 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FDA00C0AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FDA00C1D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001FDA00D5D50, 16 bytes long.
 Data: <&#232;` &#160;&#253;           > E8 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FDA00D5D00, 16 bytes long.
 Data: <&#192;` &#160;&#253;           > C0 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FDA00D09F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001FDA00D5A30, 16 bytes long.
 Data: < ` &#160;&#253;           > 98 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FDA00D50D0, 16 bytes long.
 Data: <p` &#160;&#253;           > 70 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FDA00D5CB0, 16 bytes long.
 Data: <H` &#160;&#253;           > 48 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FDA00D55D0, 16 bytes long.
 Data: < ` &#160;&#253;           > 20 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FDA00D4570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001FDA00D5210, 16 bytes long.
 Data: <h&#254; &#160;&#253;           > 68 FE 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FDA00D0DB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001FDA00D59E0, 16 bytes long.
 Data: <@&#254; &#160;&#253;           > 40 FE 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FDA00D5940, 16 bytes long.
 Data: < &#254; &#160;&#253;           > 18 FE 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FDA00D5440, 16 bytes long.
 Data: <&#240;&#253; &#160;&#253;           > F0 FD 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FDA00D4FE0, 16 bytes long.
 Data: <&#200;&#253; &#160;&#253;           > C8 FD 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FDA00D53F0, 16 bytes long.
 Data: <&#160;&#253; &#160;&#253;           > A0 FD 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FDA00D58A0, 16 bytes long.
 Data: <x&#253; &#160;&#253;           > 78 FD 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FDA00D08D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001FDA00D4EA0, 16 bytes long.
 Data: <P&#253; &#160;&#253;           > 50 FD 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FDA00BFD50, 320 bytes long.
 Data: <&#160;N &#160;&#253;   &#208;  &#160;&#253;   > A0 4E 0D A0 FD 01 00 00 D0 08 0D A0 FD 01 00 00 
{273} normal block at 0x000001FDA00D5C60, 16 bytes long.
 Data: < ` &#160;&#253;           > 00 60 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FDA00D5C10, 16 bytes long.
 Data: <&#216;_ &#160;&#253;           > D8 5F 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FDA00D0CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001FDA00D5300, 16 bytes long.
 Data: <&#176;_ &#160;&#253;           > B0 5F 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FDA00D0870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001FDA00D5990, 16 bytes long.
 Data: <&#248;^ &#160;&#253;           > F8 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FDA00D5BC0, 16 bytes long.
 Data: <&#208;^ &#160;&#253;           > D0 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FDA00D5260, 16 bytes long.
 Data: <&#168;^ &#160;&#253;           > A8 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FDA00D5350, 16 bytes long.
 Data: < ^ &#160;&#253;           > 80 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FDA00D5AD0, 16 bytes long.
 Data: <X^ &#160;&#253;           > 58 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FDA00D58F0, 16 bytes long.
 Data: <0^ &#160;&#253;           > 30 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FDA00D52B0, 16 bytes long.
 Data: < D &#160;&#253;           > 90 44 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FDA00D4490, 40 bytes long.
 Data: <&#176;R &#160;&#253;   p}&#217;&#161;&#253;   > B0 52 0D A0 FD 01 00 00 70 7D D9 A1 FD 01 00 00 
{259} normal block at 0x000001FDA00D51C0, 16 bytes long.
 Data: < ^ &#160;&#253;           > 10 5E 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FDA00D4E00, 16 bytes long.
 Data: <&#232;] &#160;&#253;           > E8 5D 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FDA00D0AB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001FDA00D5490, 16 bytes long.
 Data: <&#192;] &#160;&#253;           > C0 5D 0D A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FDA00D5DC0, 992 bytes long.
 Data: < T &#160;&#253;   &#176;  &#160;&#253;   > 90 54 0D A0 FD 01 00 00 B0 0A 0D A0 FD 01 00 00 
{91} normal block at 0x000001FDA00D10B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001FDA00CCED0, 16 bytes long.
 Data: <&#192;&#218; &#160;&#253;           > C0 DA 0B A0 FD 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FDA00BDAC0, 40 bytes long.
 Data: <&#208;&#206; &#160;&#253;   &#176;  &#160;&#253;   > D0 CE 0C A0 FD 01 00 00 B0 10 0D A0 FD 01 00 00 
{68} normal block at 0x000001FDA00CD010, 16 bytes long.
 Data: < &#234;J?&#247;           > 80 EA 4A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FDA00CD8D0, 16 bytes long.
 Data: <@&#233;J?&#247;           > 40 E9 4A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FDA00CD510, 16 bytes long.
 Data: <&#248;WG?&#247;           > F8 57 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FDA00CD060, 16 bytes long.
 Data: <&#216;WG?&#247;           > D8 57 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FDA00CCBB0, 16 bytes long.
 Data: <P G?&#247;           > 50 04 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FDA00CCCF0, 16 bytes long.
 Data: <0 G?&#247;           > 30 04 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FDA00CD9C0, 16 bytes long.
 Data: <&#224; G?&#247;           > E0 02 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FDA00CD1F0, 16 bytes long.
 Data: <  G?&#247;           > 10 04 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FDA00CD880, 16 bytes long.
 Data: <p G?&#247;           > 70 04 47 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FDA00CCB60, 16 bytes long.
 Data: < &#192;E?&#247;           > 18 C0 45 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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