Task 38618706

Name p38_A04_A14_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND8673_0
Workunit 31570157
Created 18 Apr 2026, 15:02:59 UTC
Sent 18 Apr 2026, 15:03:07 UTC
Report deadline 23 Apr 2026, 15:03:07 UTC
Received 18 Apr 2026, 22:23:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 7 hours 13 min 3 sec
CPU time 6 hours 52 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,282.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.96 MB
Peak swap size 3.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:11:14 (20176): wrapper (7.9.26016): starting
17:11:14 (20176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
17:11:16 (20176): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:16 (20176): 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:\ProgramData\BOINC\slots\5\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:\ProgramData\BOINC\slots\5\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
00:22:53 (20176): C:/Windows/system32/cmd.exe exited; CPU time 24760.609375
00:22:53 (20176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 415597698 bytes.
Dumping objects ->
{3835280} normal block at 0x0000020B0A330C30, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000020B0A330CA0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000020B0A3316B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x0000020B0A3312C0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000020B0A331100, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x0000020B0A3DD370, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000020B0A3DE260, 85 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) : {3835191} normal block at 0x0000020B08977DE0, 8 bytes long.
 Data: <  &#145;     > 00 00 91 08 0B 02 00 00 
{3834566} normal block at 0x0000020B0A3DDF40, 85 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 0x0000020B08978290, 8 bytes long.
 Data: < R&#160;     > 90 52 A0 08 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020B08982C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020B089668A0, 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 0x0000020B08984330, 16 bytes long.
 Data: < Q              > 08 51 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020B089846A0, 16 bytes long.
 Data: <&#224;P              > E0 50 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B0897C880, 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 0x0000020B08984650, 16 bytes long.
 Data: <&#184;P              > B8 50 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B08984290, 16 bytes long.
 Data: < P              > 90 50 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020B08984150, 16 bytes long.
 Data: <hP              > 68 50 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B08983E30, 16 bytes long.
 Data: <@P              > 40 50 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B0897DC30, 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 0x0000020B08983CF0, 16 bytes long.
 Data: <8h&#150;             > 38 68 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B0897C940, 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 0x0000020B089848D0, 16 bytes long.
 Data: < h&#150;             > 10 68 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B08984240, 16 bytes long.
 Data: <&#232;g&#150;             > E8 67 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B08984920, 16 bytes long.
 Data: <&#192;g&#150;             > C0 67 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B08984100, 16 bytes long.
 Data: < g&#150;             > 98 67 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020B08983DE0, 16 bytes long.
 Data: <pg&#150;             > 70 67 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B089840B0, 16 bytes long.
 Data: <Hg&#150;             > 48 67 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B0897C6A0, 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 0x0000020B08983E80, 16 bytes long.
 Data: < g&#150;             > 20 67 96 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B08966720, 320 bytes long.
 Data: < >      &#160;&#198;&#151;     > 80 3E 98 08 0B 02 00 00 A0 C6 97 08 0B 02 00 00 
{275} normal block at 0x0000020B08984600, 16 bytes long.
 Data: < P              > 20 50 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B089841F0, 16 bytes long.
 Data: <&#248;O              > F8 4F 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B0897C820, 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 0x0000020B08983CA0, 16 bytes long.
 Data: <&#208;O              > D0 4F 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B0897CAC0, 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 0x0000020B08983C50, 16 bytes long.
 Data: < O              > 18 4F 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B08983FC0, 16 bytes long.
 Data: <&#240;N              > F0 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B08984790, 16 bytes long.
 Data: <&#200;N              > C8 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B08983B10, 16 bytes long.
 Data: <&#160;N              > A0 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B08983D90, 16 bytes long.
 Data: <xN              > 78 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B089845B0, 16 bytes long.
 Data: <PN              > 50 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020B08984560, 16 bytes long.
 Data: <&#192;&#219;&#151;             > C0 DB 97 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B0897DBC0, 40 bytes long.
 Data: <`E      p&#211;=     > 60 45 98 08 0B 02 00 00 70 D3 3D 0A 0B 02 00 00 
{261} normal block at 0x0000020B08984060, 16 bytes long.
 Data: <0N              > 30 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B08983AC0, 16 bytes long.
 Data: < N              > 08 4E 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020B0897CF40, 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 0x0000020B08983A20, 16 bytes long.
 Data: <&#224;M              > E0 4D 98 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020B08984DE0, 992 bytes long.
 Data: < :      @&#207;&#151;     > 20 3A 98 08 0B 02 00 00 40 CF 97 08 0B 02 00 00 
{93} normal block at 0x0000020B0897C760, 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 0x0000020B08977840, 16 bytes long.
 Data: < &#217;&#151;             > 20 D9 97 08 0B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020B0897D920, 40 bytes long.
 Data: <@x&#151;     `&#199;&#151;     > 40 78 97 08 0B 02 00 00 60 C7 97 08 0B 02 00 00 
{70} normal block at 0x0000020B089781F0, 16 bytes long.
 Data: < &#234;\&#224;&#246;           > 80 EA 5C E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020B08977700, 16 bytes long.
 Data: <@&#233;\&#224;&#246;           > 40 E9 5C E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020B08978380, 16 bytes long.
 Data: <&#248;WY&#224;&#246;           > F8 57 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B08977CA0, 16 bytes long.
 Data: <&#216;WY&#224;&#246;           > D8 57 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B08978150, 16 bytes long.
 Data: <P Y&#224;&#246;           > 50 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B08977F70, 16 bytes long.
 Data: <0 Y&#224;&#246;           > 30 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B08978330, 16 bytes long.
 Data: <&#224; Y&#224;&#246;           > E0 02 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B089780B0, 16 bytes long.
 Data: <  Y&#224;&#246;           > 10 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B08977CF0, 16 bytes long.
 Data: <p Y&#224;&#246;           > 70 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B08977B60, 16 bytes long.
 Data: < &#192;W&#224;&#246;           > 18 C0 57 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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