Task 38627622

Name MCL1_RE_A24_A37_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND4593_0
Workunit 31577521
Created 24 Apr 2026, 12:35:24 UTC
Sent 24 Apr 2026, 12:42:38 UTC
Report deadline 29 Apr 2026, 12:42:38 UTC
Received 24 Apr 2026, 21:35:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 56 min 45 sec
CPU time 1 hours 56 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.36 MB
Peak swap size 6.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:39:41 (21304): wrapper (7.9.26016): starting
21:39:41 (21304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
run.bat
run.sh
21:39:42 (21304): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:39:42 (21304): 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\1\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\1\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
23:34:47 (21304): C:/Windows/system32/cmd.exe exited; CPU time 7005.343750
23:34:47 (21304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 124530721 bytes.
Dumping objects ->
{3835275} normal block at 0x00000296AC5FA260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x00000296AC5F9C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000296AC5D5230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x00000296AC5D51C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x00000296AC5D53F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x00000296AE2D9550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000296AE2EF0B0, 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) : {3835186} normal block at 0x00000296AC5CE000, 8 bytes long.
 Data: <  &#158;&#172;&#150;   > 00 00 9E AC 96 02 00 00 
{3834568} normal block at 0x00000296AE2EE870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000296AC5CD600, 8 bytes long.
 Data: < &#217;[&#172;&#150;   > 10 D9 5B AC 96 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000296AC5C0E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000296AC5C20C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000296AC5D6760, 16 bytes long.
 Data: < n]&#172;&#150;           > 18 6E 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000296AC5D6440, 16 bytes long.
 Data: <&#240;m]&#172;&#150;           > F0 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000296AC5D1490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000296AC5D5D10, 16 bytes long.
 Data: <&#200;m]&#172;&#150;           > C8 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000296AC5D6120, 16 bytes long.
 Data: <&#160;m]&#172;&#150;           > A0 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000296AC5D5F40, 16 bytes long.
 Data: <xm]&#172;&#150;           > 78 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000296AC5D66C0, 16 bytes long.
 Data: <Pm]&#172;&#150;           > 50 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000296AC5D5540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000296AC5D63F0, 16 bytes long.
 Data: <  ]&#172;&#150;           > 88 0E 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000296AC5D10D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000296AC5D5E50, 16 bytes long.
 Data: <` ]&#172;&#150;           > 60 0E 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000296AC5D60D0, 16 bytes long.
 Data: <8 ]&#172;&#150;           > 38 0E 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000296AC5D61C0, 16 bytes long.
 Data: <  ]&#172;&#150;           > 10 0E 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000296AC5D5C70, 16 bytes long.
 Data: <&#232; ]&#172;&#150;           > E8 0D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000296AC5D5F90, 16 bytes long.
 Data: <&#192; ]&#172;&#150;           > C0 0D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000296AC5D62B0, 16 bytes long.
 Data: <  ]&#172;&#150;           > 98 0D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000296AC5D1310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000296AC5D63A0, 16 bytes long.
 Data: <p ]&#172;&#150;           > 70 0D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000296AC5D0D70, 320 bytes long.
 Data: <&#160;c]&#172;&#150;     ]&#172;&#150;   > A0 63 5D AC 96 02 00 00 10 13 5D AC 96 02 00 00 
{275} normal block at 0x00000296AC5D5EF0, 16 bytes long.
 Data: <0m]&#172;&#150;           > 30 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000296AC5D6260, 16 bytes long.
 Data: < m]&#172;&#150;           > 08 6D 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000296AC5D12B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000296AC5D6080, 16 bytes long.
 Data: <&#224;l]&#172;&#150;           > E0 6C 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000296AC5D1C10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000296AC5D5CC0, 16 bytes long.
 Data: <(l]&#172;&#150;           > 28 6C 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000296AC5D5C20, 16 bytes long.
 Data: < l]&#172;&#150;           > 00 6C 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000296AC5D6710, 16 bytes long.
 Data: <&#216;k]&#172;&#150;           > D8 6B 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000296AC5D6210, 16 bytes long.
 Data: <&#176;k]&#172;&#150;           > B0 6B 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000296AC5D5B80, 16 bytes long.
 Data: < k]&#172;&#150;           > 88 6B 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000296AC5D6030, 16 bytes long.
 Data: <`k]&#172;&#150;           > 60 6B 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000296AC5D6A30, 16 bytes long.
 Data: <PQ]&#172;&#150;           > 50 51 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000296AC5D5150, 40 bytes long.
 Data: <0j]&#172;&#150;   P&#149;-&#174;&#150;   > 30 6A 5D AC 96 02 00 00 50 95 2D AE 96 02 00 00 
{261} normal block at 0x00000296AC5D5E00, 16 bytes long.
 Data: <@k]&#172;&#150;           > 40 6B 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000296AC5D5DB0, 16 bytes long.
 Data: < k]&#172;&#150;           > 18 6B 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000296AC5D1B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000296AC5D6800, 16 bytes long.
 Data: <&#240;j]&#172;&#150;           > F0 6A 5D AC 96 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000296AC5D6AF0, 992 bytes long.
 Data: < h]&#172;&#150;   P ]&#172;&#150;   > 00 68 5D AC 96 02 00 00 50 1B 5D AC 96 02 00 00 
{93} normal block at 0x00000296AC5D17F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000296AC5CD7E0, 16 bytes long.
 Data: < &#200;[&#172;&#150;           > 80 C8 5B AC 96 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000296AC5BC880, 40 bytes long.
 Data: <&#224;&#215;\&#172;&#150;   &#240; ]&#172;&#150;   > E0 D7 5C AC 96 02 00 00 F0 17 5D AC 96 02 00 00 
{70} normal block at 0x00000296AC5CD470, 16 bytes long.
 Data: < &#234;w&#145;&#247;           > 80 EA 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000296AC5CDFB0, 16 bytes long.
 Data: <@&#233;w&#145;&#247;           > 40 E9 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000296AC5CDF60, 16 bytes long.
 Data: <&#248;Wt&#145;&#247;           > F8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000296AC5CDBA0, 16 bytes long.
 Data: <&#216;Wt&#145;&#247;           > D8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000296AC5CDB50, 16 bytes long.
 Data: <P t&#145;&#247;           > 50 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000296AC5CD970, 16 bytes long.
 Data: <0 t&#145;&#247;           > 30 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000296AC5CE190, 16 bytes long.
 Data: <&#224; t&#145;&#247;           > E0 02 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000296AC5CDB00, 16 bytes long.
 Data: <  t&#145;&#247;           > 10 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000296AC5CDAB0, 16 bytes long.
 Data: <p t&#145;&#247;           > 70 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000296AC5CD740, 16 bytes long.
 Data: < &#192;r&#145;&#247;           > 18 C0 72 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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