Task 38627881

Name MCL1_RE_A18_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6220_0
Workunit 31577649
Created 24 Apr 2026, 14:00:14 UTC
Sent 24 Apr 2026, 14:00:42 UTC
Report deadline 29 Apr 2026, 14:00:42 UTC
Received 25 Apr 2026, 4:22:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 2 hours 14 min 22 sec
CPU time 2 hours 14 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.50 MB
Peak swap size 9.57 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:09:36 (18328): wrapper (7.9.26016): starting
21:09:36 (18328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
21:09:37 (18328): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:09:37 (18328): 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:\BOINCData\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 'D:\BOINCData\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
23:20:32 (18328): C:/Windows/system32/cmd.exe exited; CPU time 8062.125000
23:20:32 (18328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 103607711 bytes.
Dumping objects ->
{3835219} normal block at 0x000001C71D0D44A0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000001C71EF96690, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000001C71EF96CF0, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000001C71EF96870, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000001C71EF96810, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000001C71D0D49E0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000001C71EF5E4B0, 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) : {3835130} normal block at 0x000001C71D0CD830, 8 bytes long.
 Data: <  f &#199;   > 00 00 66 1D C7 01 00 00 
{3834534} normal block at 0x000001C71EF5E1F0, 102 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 0x000001C71D0CD1F0, 8 bytes long.
 Data: <p&#214;  &#199;   > 70 D6 0B 1D C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C71D0C1660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C71D0BEB80, 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 0x000001C71D0D5B60, 16 bytes long.
 Data: <&#184;b  &#199;           > B8 62 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C71D0D52F0, 16 bytes long.
 Data: < b  &#199;           > 90 62 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C71D0D13A0, 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 0x000001C71D0D5B10, 16 bytes long.
 Data: <hb  &#199;           > 68 62 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C71D0D5BB0, 16 bytes long.
 Data: <@b  &#199;           > 40 62 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C71D0D5750, 16 bytes long.
 Data: < b  &#199;           > 18 62 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C71D0D5840, 16 bytes long.
 Data: <&#240;a  &#199;           > F0 61 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C71D0D43C0, 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 0x000001C71D0D5020, 16 bytes long.
 Data: <&#232;   &#199;           > E8 13 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C71D0D04A0, 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 0x000001C71D0D52A0, 16 bytes long.
 Data: <&#192;   &#199;           > C0 13 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C71D0D5AC0, 16 bytes long.
 Data: <    &#199;           > 98 13 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C71D0D5200, 16 bytes long.
 Data: <p   &#199;           > 70 13 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C71D0D5480, 16 bytes long.
 Data: <H   &#199;           > 48 13 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C71D0D5250, 16 bytes long.
 Data: <    &#199;           > 20 13 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C71D0D5E80, 16 bytes long.
 Data: <&#248;   &#199;           > F8 12 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C71D0D08C0, 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 0x000001C71D0D5390, 16 bytes long.
 Data: <&#208;   &#199;           > D0 12 0C 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C71D0C12D0, 320 bytes long.
 Data: < S  &#199;   &#192;   &#199;   > 90 53 0D 1D C7 01 00 00 C0 08 0D 1D C7 01 00 00 
{274} normal block at 0x000001C71D0D5660, 16 bytes long.
 Data: <&#208;a  &#199;           > D0 61 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C71D0D5A70, 16 bytes long.
 Data: <&#168;a  &#199;           > A8 61 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C71D0D0560, 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 0x000001C71D0D5A20, 16 bytes long.
 Data: < a  &#199;           > 80 61 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C71D0D10A0, 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 0x000001C71D0D5D90, 16 bytes long.
 Data: <&#200;`  &#199;           > C8 60 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C71D0D57F0, 16 bytes long.
 Data: <&#160;`  &#199;           > A0 60 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C71D0D5610, 16 bytes long.
 Data: <x`  &#199;           > 78 60 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C71D0D59D0, 16 bytes long.
 Data: <P`  &#199;           > 50 60 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C71D0D5430, 16 bytes long.
 Data: <(`  &#199;           > 28 60 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C71D0D57A0, 16 bytes long.
 Data: < `  &#199;           > 00 60 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C71D0D5520, 16 bytes long.
 Data: < I  &#199;           > 00 49 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C71D0D4900, 40 bytes long.
 Data: < U  &#199;   &#224;I  &#199;   > 20 55 0D 1D C7 01 00 00 E0 49 0D 1D C7 01 00 00 
{260} normal block at 0x000001C71D0D5980, 16 bytes long.
 Data: <&#224;_  &#199;           > E0 5F 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C71D0D5D40, 16 bytes long.
 Data: <&#184;_  &#199;           > B8 5F 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C71D0D0EC0, 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 0x000001C71D0D5930, 16 bytes long.
 Data: < _  &#199;           > 90 5F 0D 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C71D0D5F90, 992 bytes long.
 Data: <0Y  &#199;   &#192;   &#199;   > 30 59 0D 1D C7 01 00 00 C0 0E 0D 1D C7 01 00 00 
{92} normal block at 0x000001C71D0D0C80, 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 0x000001C71D0CCCF0, 16 bytes long.
 Data: <0&#253;  &#199;           > 30 FD 0B 1D C7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C71D0BFD30, 40 bytes long.
 Data: <&#240;&#204;  &#199;       &#199;   > F0 CC 0C 1D C7 01 00 00 80 0C 0D 1D C7 01 00 00 
{69} normal block at 0x000001C71D0CD6A0, 16 bytes long.
 Data: < &#234;&#180; &#246;           > 80 EA B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C71D0CDB50, 16 bytes long.
 Data: <@&#233;&#180; &#246;           > 40 E9 B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C71D0CDBF0, 16 bytes long.
 Data: <&#248;W&#177; &#246;           > F8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C71D0CCE30, 16 bytes long.
 Data: <&#216;W&#177; &#246;           > D8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C71D0CD560, 16 bytes long.
 Data: <P &#177; &#246;           > 50 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C71D0CCD90, 16 bytes long.
 Data: <0 &#177; &#246;           > 30 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C71D0CD4C0, 16 bytes long.
 Data: <&#224; &#177; &#246;           > E0 02 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C71D0CDA60, 16 bytes long.
 Data: <  &#177; &#246;           > 10 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C71D0CD9C0, 16 bytes long.
 Data: <p &#177; &#246;           > 70 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C71D0CDAB0, 16 bytes long.
 Data: < &#192;&#175; &#246;           > 18 C0 AF 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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