Task 38642427

Name p38_3_A23_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND7959_0
Workunit 31589135
Created 6 May 2026, 15:21:33 UTC
Sent 6 May 2026, 15:21:38 UTC
Report deadline 11 May 2026, 15:21:38 UTC
Received 8 May 2026, 20:53:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652086
Run time 7 hours 22 min 54 sec
CPU time 6 hours 49 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,709.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.30 MB
Peak swap size 5.37 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:29:24 (11088): wrapper (7.9.26016): starting
15:29:24 (11088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
15:29:27 (11088): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:29:27 (11088): 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
22:50:29 (11088): C:/Windows/system32/cmd.exe exited; CPU time 24581.703125
22:50:29 (11088): 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: 296983657 bytes.
Dumping objects ->
{3835198} normal block at 0x00000189A3110B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000189A3111100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000189A3110C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x00000189A3110AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000189A3110920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x00000189A31FF3F0, 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) : {3835110} normal block at 0x00000189A172B160, 8 bytes long.
 Data: <  n &#137;   > 00 00 6E A1 89 01 00 00 
{3833947} normal block at 0x00000189A172B520, 8 bytes long.
 Data: <&#240;&#232;  &#137;   > F0 E8 80 A1 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000189A171DEC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189A171FD40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000189A1735D50, 16 bytes long.
 Data: < rs &#137;           > 08 72 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189A1736A70, 16 bytes long.
 Data: <&#224;qs &#137;           > E0 71 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189A17315E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000189A1735CB0, 16 bytes long.
 Data: <&#184;qs &#137;           > B8 71 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189A1735F30, 16 bytes long.
 Data: < qs &#137;           > 90 71 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189A17367F0, 16 bytes long.
 Data: <hqs &#137;           > 68 71 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189A1735C60, 16 bytes long.
 Data: <@qs &#137;           > 40 71 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189A17302C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000189A1736700, 16 bytes long.
 Data: <8&#250;q &#137;           > 38 FA 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189A17317C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000189A1735FD0, 16 bytes long.
 Data: < &#250;q &#137;           > 10 FA 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000189A17366B0, 16 bytes long.
 Data: <&#232;&#249;q &#137;           > E8 F9 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189A1735B70, 16 bytes long.
 Data: <&#192;&#249;q &#137;           > C0 F9 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189A1736A20, 16 bytes long.
 Data: < &#249;q &#137;           > 98 F9 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189A1736390, 16 bytes long.
 Data: <p&#249;q &#137;           > 70 F9 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189A1735C10, 16 bytes long.
 Data: <H&#249;q &#137;           > 48 F9 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189A1731D60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000189A17361B0, 16 bytes long.
 Data: < &#249;q &#137;           > 20 F9 71 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189A171F920, 320 bytes long.
 Data: <&#176;as &#137;   ` s &#137;   > B0 61 73 A1 89 01 00 00 60 1D 73 A1 89 01 00 00 
{269} normal block at 0x00000189A1736430, 16 bytes long.
 Data: < qs &#137;           > 20 71 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189A1736160, 16 bytes long.
 Data: <&#248;ps &#137;           > F8 70 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189A1731DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000189A1735F80, 16 bytes long.
 Data: <&#208;ps &#137;           > D0 70 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189A1731340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000189A1735EE0, 16 bytes long.
 Data: < ps &#137;           > 18 70 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000189A17363E0, 16 bytes long.
 Data: <&#240;os &#137;           > F0 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189A17369D0, 16 bytes long.
 Data: <&#200;os &#137;           > C8 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189A1736660, 16 bytes long.
 Data: <&#160;os &#137;           > A0 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000189A1736980, 16 bytes long.
 Data: <xos &#137;           > 78 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189A1736890, 16 bytes long.
 Data: <Pos &#137;           > 50 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000189A1736610, 16 bytes long.
 Data: <p s &#137;           > 70 01 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000189A1730170, 40 bytes long.
 Data: < fs &#137;   &#240;&#243; &#163;&#137;   > 10 66 73 A1 89 01 00 00 F0 F3 1F A3 89 01 00 00 
{255} normal block at 0x00000189A1736520, 16 bytes long.
 Data: <0os &#137;           > 30 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000189A1735D00, 16 bytes long.
 Data: < os &#137;           > 08 6F 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000189A1731280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000189A1736930, 16 bytes long.
 Data: <&#224;ns &#137;           > E0 6E 73 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000189A1736EE0, 992 bytes long.
 Data: <0is &#137;     s &#137;   > 30 69 73 A1 89 01 00 00 80 12 73 A1 89 01 00 00 
{87} normal block at 0x00000189A1731580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000189A172BDE0, 16 bytes long.
 Data: <&#208;&#254;r &#137;           > D0 FE 72 A1 89 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000189A172FED0, 40 bytes long.
 Data: <&#224; r &#137;     s &#137;   > E0 BD 72 A1 89 01 00 00 80 15 73 A1 89 01 00 00 
{64} normal block at 0x00000189A172B0C0, 16 bytes long.
 Data: < &#234; &#167;&#246;           > 80 EA 13 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189A172BC50, 16 bytes long.
 Data: <@&#233; &#167;&#246;           > 40 E9 13 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189A172BB60, 16 bytes long.
 Data: <&#248;W &#167;&#246;           > F8 57 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189A172AF80, 16 bytes long.
 Data: <&#216;W &#167;&#246;           > D8 57 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000189A172BB10, 16 bytes long.
 Data: <P  &#167;&#246;           > 50 04 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000189A172B390, 16 bytes long.
 Data: <0  &#167;&#246;           > 30 04 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000189A172B3E0, 16 bytes long.
 Data: <&#224;  &#167;&#246;           > E0 02 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000189A172BAC0, 16 bytes long.
 Data: <   &#167;&#246;           > 10 04 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000189A172BA70, 16 bytes long.
 Data: <p  &#167;&#246;           > 70 04 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000189A172B480, 16 bytes long.
 Data: < &#192; &#167;&#246;           > 18 C0 0E A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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