Task 38608840

Name p38_A27_A32_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND3351_1
Workunit 31561640
Created 14 Apr 2026, 18:51:16 UTC
Sent 14 Apr 2026, 18:51:50 UTC
Report deadline 19 Apr 2026, 18:51:50 UTC
Received 15 Apr 2026, 12:48:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 478420
Run time 11 hours 28 min 46 sec
CPU time 11 hours 2 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,574.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.65 MB
Peak swap size 2.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:18:10 (54108): wrapper (7.9.26016): starting
04:18:10 (54108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_0.pdb
QB_A27_A32_0.xml
QB_A27_A32.inpcrd
QB_A27_A32_input.yaml
QB_A27_A32.pdb
QB_A27_A32.prmtop
QB_A27_A32_sys.xml
run.bat
run.sh
04:18:12 (54108): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:18:12 (54108): 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\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 'C:\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
15:47:18 (54108): C:/Windows/system32/cmd.exe exited; CPU time 39743.875000
15:47:18 (54108): 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: 668385851 bytes.
Dumping objects ->
{3835253} normal block at 0x000001C20BEF7E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001C20BEF7D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001C20BEF7F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000001C20BEF78D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001C20BEF7EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000001C20D8ED880, 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) : {3835165} normal block at 0x000001C20BEC6E30, 8 bytes long.
 Data: <  &#227; &#194;   > 00 00 E3 0B C2 01 00 00 
{3833947} normal block at 0x000001C20BEC75B0, 8 bytes long.
 Data: <  &#135; &#194;   > 80 18 87 0D C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C20BED2EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C20BEB6070, 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 0x000001C20BED3F80, 16 bytes long.
 Data: < O&#237; &#194;           > 98 4F ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C20BED46B0, 16 bytes long.
 Data: <pO&#237; &#194;           > 70 4F ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C20BECBBE0, 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 0x000001C20BED48E0, 16 bytes long.
 Data: <HO&#237; &#194;           > 48 4F ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C20BED4200, 16 bytes long.
 Data: < O&#237; &#194;           > 20 4F ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C20BED4070, 16 bytes long.
 Data: <&#248;N&#237; &#194;           > F8 4E ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C20BED4610, 16 bytes long.
 Data: <&#208;N&#237; &#194;           > D0 4E ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C20BECDBC0, 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 0x000001C20BED4340, 16 bytes long.
 Data: < `&#235; &#194;           > 08 60 EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C20BECB880, 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 0x000001C20BED4930, 16 bytes long.
 Data: <&#224;_&#235; &#194;           > E0 5F EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C20BED43E0, 16 bytes long.
 Data: <&#184;_&#235; &#194;           > B8 5F EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C20BED4BB0, 16 bytes long.
 Data: < _&#235; &#194;           > 90 5F EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C20BED4020, 16 bytes long.
 Data: <h_&#235; &#194;           > 68 5F EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C20BED4C00, 16 bytes long.
 Data: <@_&#235; &#194;           > 40 5F EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C20BED4110, 16 bytes long.
 Data: < _&#235; &#194;           > 18 5F EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C20BECB820, 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 0x000001C20BED45C0, 16 bytes long.
 Data: <&#240;^&#235; &#194;           > F0 5E EB 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C20BEB5EF0, 320 bytes long.
 Data: <&#192;E&#237; &#194;    &#184;&#236; &#194;   > C0 45 ED 0B C2 01 00 00 20 B8 EC 0B C2 01 00 00 
{269} normal block at 0x000001C20BED42F0, 16 bytes long.
 Data: <&#176;N&#237; &#194;           > B0 4E ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C20BED47F0, 16 bytes long.
 Data: < N&#237; &#194;           > 88 4E ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C20BECBAC0, 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 0x000001C20BED4B60, 16 bytes long.
 Data: <`N&#237; &#194;           > 60 4E ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C20BECC060, 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 0x000001C20BED3CB0, 16 bytes long.
 Data: <&#168;M&#237; &#194;           > A8 4D ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C20BED4B10, 16 bytes long.
 Data: < M&#237; &#194;           > 80 4D ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C20BED4AC0, 16 bytes long.
 Data: <XM&#237; &#194;           > 58 4D ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C20BED4570, 16 bytes long.
 Data: <0M&#237; &#194;           > 30 4D ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C20BED4700, 16 bytes long.
 Data: < M&#237; &#194;           > 08 4D ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C20BED4A70, 16 bytes long.
 Data: <&#224;L&#237; &#194;           > E0 4C ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C20BED4A20, 16 bytes long.
 Data: <@&#216;&#236; &#194;           > 40 D8 EC 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C20BECD840, 40 bytes long.
 Data: < J&#237; &#194;    &#216;&#142; &#194;   > 20 4A ED 0B C2 01 00 00 80 D8 8E 0D C2 01 00 00 
{255} normal block at 0x000001C20BED4250, 16 bytes long.
 Data: <&#192;L&#237; &#194;           > C0 4C ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C20BED4660, 16 bytes long.
 Data: < L&#237; &#194;           > 98 4C ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C20BECC6C0, 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 0x000001C20BED4390, 16 bytes long.
 Data: <pL&#237; &#194;           > 70 4C ED 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C20BED4C70, 992 bytes long.
 Data: < C&#237; &#194;   &#192;&#198;&#236; &#194;   > 90 43 ED 0B C2 01 00 00 C0 C6 EC 0B C2 01 00 00 
{87} normal block at 0x000001C20BECBA00, 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 0x000001C20BEC6D90, 16 bytes long.
 Data: <P&#219;&#236; &#194;           > 50 DB EC 0B C2 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001C20BECDB50, 40 bytes long.
 Data: < m&#236; &#194;    &#186;&#236; &#194;   > 90 6D EC 0B C2 01 00 00 00 BA EC 0B C2 01 00 00 
{64} normal block at 0x000001C20BEC7880, 16 bytes long.
 Data: < &#234;n&#166;&#247;           > 80 EA 6E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C20BEC7830, 16 bytes long.
 Data: <@&#233;n&#166;&#247;           > 40 E9 6E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C20BEC6D40, 16 bytes long.
 Data: <&#248;Wk&#166;&#247;           > F8 57 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C20BEC77E0, 16 bytes long.
 Data: <&#216;Wk&#166;&#247;           > D8 57 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C20BEC6C00, 16 bytes long.
 Data: <P k&#166;&#247;           > 50 04 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C20BEC7060, 16 bytes long.
 Data: <0 k&#166;&#247;           > 30 04 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C20BEC6B10, 16 bytes long.
 Data: <&#224; k&#166;&#247;           > E0 02 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C20BEC7790, 16 bytes long.
 Data: <  k&#166;&#247;           > 10 04 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C20BEC76F0, 16 bytes long.
 Data: <p k&#166;&#247;           > 70 04 6B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C20BEC7100, 16 bytes long.
 Data: < &#192;i&#166;&#247;           > 18 C0 69 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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