Task 38623122

Name p38_A02_A08_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND5804_0
Workunit 31573785
Created 21 Apr 2026, 5:57:54 UTC
Sent 21 Apr 2026, 5:57:58 UTC
Report deadline 26 Apr 2026, 5:57:58 UTC
Received 21 Apr 2026, 8:57:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 59 min 35 sec
CPU time 3 hours 2 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.44 MB
Peak swap size 19.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:59:17 (29480): wrapper (7.9.26016): starting
07:59:17 (29480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
07:59:18 (29480): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:59:18 (29480): 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
10:56:59 (29480): C:/Windows/system32/cmd.exe exited; CPU time 10957.671875
10:56:59 (29480): 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: 174364571 bytes.
Dumping objects ->
{3835250} normal block at 0x000001E0D15CA440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001E0D15CA3D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001E0D15CA360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001E0D15CA8A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001E0D15A02A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001E0D3455420, 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) : {3835162} normal block at 0x000001E0D159D9C0, 8 bytes long.
 Data: <  W&#209;&#224;   > 00 00 57 D1 E0 01 00 00 
{3833959} normal block at 0x000001E0D159D1A0, 8 bytes long.
 Data: < HN&#211;&#224;   > 80 48 4E D3 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E0D1590E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E0D15920D0, 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 0x000001E0D15A5720, 16 bytes long.
 Data: <&#184;iZ&#209;&#224;           > B8 69 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E0D15A5C20, 16 bytes long.
 Data: < iZ&#209;&#224;           > 90 69 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E0D15A0EB0, 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 0x000001E0D15A59F0, 16 bytes long.
 Data: <hiZ&#209;&#224;           > 68 69 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0D15A59A0, 16 bytes long.
 Data: <@iZ&#209;&#224;           > 40 69 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0D15A63F0, 16 bytes long.
 Data: < iZ&#209;&#224;           > 18 69 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0D15A5D60, 16 bytes long.
 Data: <&#240;hZ&#209;&#224;           > F0 68 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E0D15A04D0, 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 0x000001E0D15A6350, 16 bytes long.
 Data: <hUZ&#209;&#224;           > 68 55 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E0D15A1690, 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 0x000001E0D15A5FE0, 16 bytes long.
 Data: <@UZ&#209;&#224;           > 40 55 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E0D15A56D0, 16 bytes long.
 Data: < UZ&#209;&#224;           > 18 55 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0D15A57C0, 16 bytes long.
 Data: <&#240;TZ&#209;&#224;           > F0 54 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0D15A6300, 16 bytes long.
 Data: <&#200;TZ&#209;&#224;           > C8 54 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0D15A5860, 16 bytes long.
 Data: <&#160;TZ&#209;&#224;           > A0 54 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0D15A62B0, 16 bytes long.
 Data: <xTZ&#209;&#224;           > 78 54 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E0D15A0D30, 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 0x000001E0D15A6260, 16 bytes long.
 Data: <PTZ&#209;&#224;           > 50 54 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E0D15A5450, 320 bytes long.
 Data: <`bZ&#209;&#224;   0 Z&#209;&#224;   > 60 62 5A D1 E0 01 00 00 30 0D 5A D1 E0 01 00 00 
{275} normal block at 0x000001E0D15A5F40, 16 bytes long.
 Data: <&#208;hZ&#209;&#224;           > D0 68 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0D15A5770, 16 bytes long.
 Data: <&#168;hZ&#209;&#224;           > A8 68 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E0D15A1150, 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 0x000001E0D15A5CC0, 16 bytes long.
 Data: < hZ&#209;&#224;           > 80 68 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E0D15A14B0, 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 0x000001E0D15A5950, 16 bytes long.
 Data: <&#200;gZ&#209;&#224;           > C8 67 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0D15A5900, 16 bytes long.
 Data: <&#160;gZ&#209;&#224;           > A0 67 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0D15A6210, 16 bytes long.
 Data: <xgZ&#209;&#224;           > 78 67 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0D15A6530, 16 bytes long.
 Data: <PgZ&#209;&#224;           > 50 67 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0D15A5EF0, 16 bytes long.
 Data: <(gZ&#209;&#224;           > 28 67 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0D15A6620, 16 bytes long.
 Data: < gZ&#209;&#224;           > 00 67 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0D15A61C0, 16 bytes long.
 Data: <p Z&#209;&#224;           > 70 07 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E0D15A0770, 40 bytes long.
 Data: <&#192;aZ&#209;&#224;    TE&#211;&#224;   > C0 61 5A D1 E0 01 00 00 20 54 45 D3 E0 01 00 00 
{261} normal block at 0x000001E0D15A5F90, 16 bytes long.
 Data: <&#224;fZ&#209;&#224;           > E0 66 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E0D15A5EA0, 16 bytes long.
 Data: <&#184;fZ&#209;&#224;           > B8 66 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E0D15A1750, 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 0x000001E0D15A64E0, 16 bytes long.
 Data: < fZ&#209;&#224;           > 90 66 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E0D15A6690, 992 bytes long.
 Data: <&#224;dZ&#209;&#224;   P Z&#209;&#224;   > E0 64 5A D1 E0 01 00 00 50 17 5A D1 E0 01 00 00 
{93} normal block at 0x000001E0D15A0F10, 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 0x000001E0D159D790, 16 bytes long.
 Data: <&#240; Z&#209;&#224;           > F0 03 5A D1 E0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E0D15A03F0, 40 bytes long.
 Data: < &#215;Y&#209;&#224;     Z&#209;&#224;   > 90 D7 59 D1 E0 01 00 00 10 0F 5A D1 E0 01 00 00 
{70} normal block at 0x000001E0D159DA60, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E0D159D6A0, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E0D159D100, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0D159DBF0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0D159D330, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0D159D6F0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0D159DBA0, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0D159D830, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0D159D510, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E0D159E000, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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