Task 38619503

Name p38_2_A19_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0420_0
Workunit 31570862
Created 18 Apr 2026, 22:46:14 UTC
Sent 18 Apr 2026, 22:46:16 UTC
Report deadline 23 Apr 2026, 22:46:16 UTC
Received 20 Apr 2026, 8:51:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 9 hours 32 min 31 sec
CPU time 8 hours 31 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.76 MB
Peak swap size 9.94 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
03:19:18 (108992): wrapper (7.9.26016): starting
03:19:18 (108992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
03:19:19 (108992): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:19:19 (108992): 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
12:50:50 (108992): C:/Windows/system32/cmd.exe exited; CPU time 30704.718750
12:50:50 (108992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 964099059 bytes.
Dumping objects ->
{3835498} normal block at 0x000002C51DB445F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000002C51DB444A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000002C51DB44970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x000002C51DB44AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000002C51DB44660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x000002C51F94AED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835410} normal block at 0x000002C51DB3CDE0, 8 bytes long.
 Data: <    &#197;   > 00 00 00 1E C5 02 00 00 
{3833957} normal block at 0x000002C51DB3D330, 8 bytes long.
 Data: <&#160;&#213;&#178; &#197;   > A0 D5 B2 1D C5 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C51DB313C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C51DB2ECF0, 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 0x000002C51DB45340, 16 bytes long.
 Data: <&#184;b&#180; &#197;           > B8 62 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C51DB45C00, 16 bytes long.
 Data: < b&#180; &#197;           > 90 62 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C51DB41160, 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 0x000002C51DB45200, 16 bytes long.
 Data: <hb&#180; &#197;           > 68 62 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C51DB45BB0, 16 bytes long.
 Data: <@b&#180; &#197;           > 40 62 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C51DB45B60, 16 bytes long.
 Data: < b&#180; &#197;           > 18 62 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C51DB459D0, 16 bytes long.
 Data: <&#240;a&#180; &#197;           > F0 61 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C51DB44580, 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 0x000002C51DB45AC0, 16 bytes long.
 Data: < &#242;&#178; &#197;           > 88 F2 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C51DB40500, 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 0x000002C51DB45A70, 16 bytes long.
 Data: <`&#242;&#178; &#197;           > 60 F2 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C51DB456B0, 16 bytes long.
 Data: <8&#242;&#178; &#197;           > 38 F2 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C51DB44FD0, 16 bytes long.
 Data: < &#242;&#178; &#197;           > 10 F2 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C51DB45160, 16 bytes long.
 Data: <&#232;&#241;&#178; &#197;           > E8 F1 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C51DB45660, 16 bytes long.
 Data: <&#192;&#241;&#178; &#197;           > C0 F1 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C51DB45110, 16 bytes long.
 Data: < &#241;&#178; &#197;           > 98 F1 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C51DB40CE0, 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 0x000002C51DB45020, 16 bytes long.
 Data: <p&#241;&#178; &#197;           > 70 F1 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C51DB2F170, 320 bytes long.
 Data: < P&#180; &#197;   &#224; &#180; &#197;   > 20 50 B4 1D C5 02 00 00 E0 0C B4 1D C5 02 00 00 
{274} normal block at 0x000002C51DB45CA0, 16 bytes long.
 Data: <&#208;a&#180; &#197;           > D0 61 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C51DB451B0, 16 bytes long.
 Data: <&#168;a&#180; &#197;           > A8 61 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C51DB405C0, 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 0x000002C51DB452A0, 16 bytes long.
 Data: < a&#180; &#197;           > 80 61 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C51DB412E0, 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 0x000002C51DB45B10, 16 bytes long.
 Data: <&#200;`&#180; &#197;           > C8 60 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C51DB458E0, 16 bytes long.
 Data: <&#160;`&#180; &#197;           > A0 60 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C51DB45610, 16 bytes long.
 Data: <x`&#180; &#197;           > 78 60 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C51DB45D40, 16 bytes long.
 Data: <P`&#180; &#197;           > 50 60 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C51DB45930, 16 bytes long.
 Data: <(`&#180; &#197;           > 28 60 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C51DB45430, 16 bytes long.
 Data: < `&#180; &#197;           > 00 60 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C51DB45E80, 16 bytes long.
 Data: < H&#180; &#197;           > 20 48 B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C51DB44820, 40 bytes long.
 Data: < ^&#180; &#197;   &#208;&#174;&#148; &#197;   > 80 5E B4 1D C5 02 00 00 D0 AE 94 1F C5 02 00 00 
{260} normal block at 0x000002C51DB45390, 16 bytes long.
 Data: <&#224;_&#180; &#197;           > E0 5F B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C51DB45070, 16 bytes long.
 Data: <&#184;_&#180; &#197;           > B8 5F B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C51DB41100, 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 0x000002C51DB45980, 16 bytes long.
 Data: < _&#180; &#197;           > 90 5F B4 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C51DB45F90, 992 bytes long.
 Data: < Y&#180; &#197;     &#180; &#197;   > 80 59 B4 1D C5 02 00 00 00 11 B4 1D C5 02 00 00 
{92} normal block at 0x000002C51DB41280, 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 0x000002C51DB3D920, 16 bytes long.
 Data: < &#209;&#178; &#197;           > 00 D1 B2 1D C5 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C51DB2D100, 40 bytes long.
 Data: < &#217;&#179; &#197;     &#180; &#197;   > 20 D9 B3 1D C5 02 00 00 80 12 B4 1D C5 02 00 00 
{69} normal block at 0x000002C51DB3D880, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C51DB3CD90, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C51DB3CCF0, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C51DB3CE30, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C51DB3DA10, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C51DB3D6F0, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C51DB3D560, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C51DB3D1A0, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C51DB3D8D0, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C51DB3D510, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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