Task 38625512

Name cdk8_A31_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND9748_0
Workunit 31575713
Created 23 Apr 2026, 18:45:09 UTC
Sent 23 Apr 2026, 18:45:10 UTC
Report deadline 28 Apr 2026, 18:45:10 UTC
Received 24 Apr 2026, 0:20:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 4 hours 33 min 3 sec
CPU time 4 hours 4 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 986.44 MB
Peak swap size 8.90 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:47:54 (7004): wrapper (7.9.26016): starting
21:47:54 (7004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19_0.pdb
QB_A31_A19_0.xml
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
21:47:56 (7004): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:47:56 (7004): 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\6\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\6\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
02:20:20 (7004): C:/Windows/system32/cmd.exe exited; CPU time 14697.484375
02:20:20 (7004): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 240568949 bytes.
Dumping objects ->
{3835298} normal block at 0x0000024A0F033DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000024A0D235370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000024A0D234E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000024A0D234EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000024A0D235290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000024A0EFD53A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000024A0D21E520, 235 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) : {3835209} normal block at 0x0000024A0D22DA60, 8 bytes long.
 Data: <    J   > 00 00 1E 0D 4A 02 00 00 
{3834587} normal block at 0x0000024A0D21E7D0, 235 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 0x0000024A0D22D8D0, 8 bytes long.
 Data: <0&#225;&#238; J   > 30 E1 EE 0E 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024A0D220E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024A0D222730, 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 0x0000024A0D2363F0, 16 bytes long.
 Data: <(m# J           > 28 6D 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024A0D236120, 16 bytes long.
 Data: < m# J           > 00 6D 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024A0D231930, 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 0x0000024A0D2363A0, 16 bytes long.
 Data: <&#216;l# J           > D8 6C 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024A0D236170, 16 bytes long.
 Data: <&#176;l# J           > B0 6C 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024A0D235EA0, 16 bytes long.
 Data: < l# J           > 88 6C 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024A0D235C20, 16 bytes long.
 Data: <`l# J           > 60 6C 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024A0D235530, 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 0x0000024A0D236530, 16 bytes long.
 Data: <&#168;&#244;! J           > A8 F4 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024A0D2318D0, 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 0x0000024A0D236710, 16 bytes long.
 Data: < &#244;! J           > 80 F4 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024A0D235E00, 16 bytes long.
 Data: <X&#244;! J           > 58 F4 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024A0D2360D0, 16 bytes long.
 Data: <0&#244;! J           > 30 F4 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024A0D236080, 16 bytes long.
 Data: < &#244;! J           > 08 F4 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024A0D235AE0, 16 bytes long.
 Data: <&#224;&#243;! J           > E0 F3 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024A0D2362B0, 16 bytes long.
 Data: <&#184;&#243;! J           > B8 F3 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024A0D231510, 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 0x0000024A0D235E50, 16 bytes long.
 Data: < &#243;! J           > 90 F3 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024A0D21F390, 320 bytes long.
 Data: <P^# J     # J   > 50 5E 23 0D 4A 02 00 00 10 15 23 0D 4A 02 00 00 
{275} normal block at 0x0000024A0D236260, 16 bytes long.
 Data: <@l# J           > 40 6C 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024A0D2361C0, 16 bytes long.
 Data: < l# J           > 18 6C 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024A0D231210, 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 0x0000024A0D235B30, 16 bytes long.
 Data: <&#240;k# J           > F0 6B 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024A0D2316F0, 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 0x0000024A0D236210, 16 bytes long.
 Data: <8k# J           > 38 6B 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024A0D2364E0, 16 bytes long.
 Data: < k# J           > 10 6B 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024A0D235DB0, 16 bytes long.
 Data: <&#232;j# J           > E8 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024A0D2368A0, 16 bytes long.
 Data: <&#192;j# J           > C0 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024A0D235D60, 16 bytes long.
 Data: < j# J           > 98 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024A0D236350, 16 bytes long.
 Data: <pj# J           > 70 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024A0D235FE0, 16 bytes long.
 Data: < O# J           > 10 4F 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024A0D234F10, 40 bytes long.
 Data: <&#224;_# J   &#160;S&#253; J   > E0 5F 23 0D 4A 02 00 00 A0 53 FD 0E 4A 02 00 00 
{261} normal block at 0x0000024A0D236620, 16 bytes long.
 Data: <Pj# J           > 50 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024A0D235D10, 16 bytes long.
 Data: <(j# J           > 28 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024A0D231450, 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 0x0000024A0D235CC0, 16 bytes long.
 Data: < j# J           > 00 6A 23 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024A0D236A00, 992 bytes long.
 Data: <&#192;\# J   P # J   > C0 5C 23 0D 4A 02 00 00 50 14 23 0D 4A 02 00 00 
{93} normal block at 0x0000024A0D231AB0, 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 0x0000024A0D22DC40, 16 bytes long.
 Data: <&#176;&#225;! J           > B0 E1 21 0D 4A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024A0D21E1B0, 40 bytes long.
 Data: <@&#220;" J   &#176; # J   > 40 DC 22 0D 4A 02 00 00 B0 1A 23 0D 4A 02 00 00 
{70} normal block at 0x0000024A0D22DEC0, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024A0D22D600, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024A0D22DE20, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024A0D22DA10, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024A0D22DDD0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024A0D22D5B0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024A0D22D510, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024A0D22DB00, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024A0D22D9C0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024A0D22D880, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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