Task 38639048

Name p38_3_A25_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND2598_0
Workunit 31586694
Created 30 Apr 2026, 13:55:59 UTC
Sent 30 Apr 2026, 13:56:06 UTC
Report deadline 5 May 2026, 13:56:06 UTC
Received 1 May 2026, 2:32:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652297
Run time 6 hours 6 min 57 sec
CPU time 6 hours 6 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,498.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.27 MB
Peak swap size 6.86 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:28:49 (150376): wrapper (7.9.26016): starting
04:28:49 (150376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
04:28:50 (150376): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:28:50 (150376): 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\2\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\2\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
10:31:44 (150376): C:/Windows/system32/cmd.exe exited; CPU time 22017.765625
10:31:44 (150376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 330976097 bytes.
Dumping objects ->
{3835329} normal block at 0x0000024D3260CB20, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000024D3260C420, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000024D3260CC70, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000024D3260CAB0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000024D308846A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000024D3265A000, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000024D3266E790, 102 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) : {3835240} normal block at 0x0000024D3087DB50, 8 bytes long.
 Data: <  &#212;0M   > 00 00 D4 30 4D 02 00 00 
{3834589} normal block at 0x0000024D3266E370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000024D3087CFC0, 8 bytes long.
 Data: < &#216;&#134;0M   > 00 D8 86 30 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024D30871BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024D3086F080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000024D30886200, 16 bytes long.
 Data: < e 0M           > 98 65 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024D30886020, 16 bytes long.
 Data: <pe 0M           > 70 65 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024D3087FB10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000024D308861B0, 16 bytes long.
 Data: <He 0M           > 48 65 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024D30885FD0, 16 bytes long.
 Data: < e 0M           > 20 65 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024D30885DF0, 16 bytes long.
 Data: <&#248;d 0M           > F8 64 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024D30885F80, 16 bytes long.
 Data: <&#208;d 0M           > D0 64 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024D30884A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000024D30885DA0, 16 bytes long.
 Data: <&#184;&#181;&#134;0M           > B8 B5 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024D3087FED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000024D30885F30, 16 bytes long.
 Data: < &#181;&#134;0M           > 90 B5 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024D308858F0, 16 bytes long.
 Data: <h&#181;&#134;0M           > 68 B5 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024D30886160, 16 bytes long.
 Data: <@&#181;&#134;0M           > 40 B5 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024D308853F0, 16 bytes long.
 Data: < &#181;&#134;0M           > 18 B5 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024D308860C0, 16 bytes long.
 Data: <&#240;&#180;&#134;0M           > F0 B4 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D30885580, 16 bytes long.
 Data: <&#200;&#180;&#134;0M           > C8 B4 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D3087F990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000024D30885EE0, 16 bytes long.
 Data: <&#160;&#180;&#134;0M           > A0 B4 86 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024D3086B4A0, 320 bytes long.
 Data: <&#224;^ 0M    &#249;&#135;0M   > E0 5E 88 30 4D 02 00 00 90 F9 87 30 4D 02 00 00 
{278} normal block at 0x0000024D30885D50, 16 bytes long.
 Data: <&#176;d 0M           > B0 64 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024D30885800, 16 bytes long.
 Data: < d 0M           > 88 64 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024D3087F390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000024D30885530, 16 bytes long.
 Data: <`d 0M           > 60 64 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024D3087F630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000024D30885D00, 16 bytes long.
 Data: <&#168;c 0M           > A8 63 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024D308857B0, 16 bytes long.
 Data: < c 0M           > 80 63 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024D30886070, 16 bytes long.
 Data: <Xc 0M           > 58 63 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024D30885CB0, 16 bytes long.
 Data: <0c 0M           > 30 63 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024D30885E90, 16 bytes long.
 Data: < c 0M           > 08 63 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024D308852B0, 16 bytes long.
 Data: <&#224;b 0M           > E0 62 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024D30885C10, 16 bytes long.
 Data: < G 0M           > 10 47 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024D30884710, 40 bytes long.
 Data: < \ 0M    &#160;e2M   > 10 5C 88 30 4D 02 00 00 00 A0 65 32 4D 02 00 00 
{264} normal block at 0x0000024D30886110, 16 bytes long.
 Data: <&#192;b 0M           > C0 62 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024D30885BC0, 16 bytes long.
 Data: < b 0M           > 98 62 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024D3087FDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000024D30885350, 16 bytes long.
 Data: <pb 0M           > 70 62 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024D30886270, 992 bytes long.
 Data: <PS 0M   &#176;&#253;&#135;0M   > 50 53 88 30 4D 02 00 00 B0 FD 87 30 4D 02 00 00 
{96} normal block at 0x0000024D30880050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000024D3087DC40, 16 bytes long.
 Data: <@I 0M           > 40 49 88 30 4D 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000024D30884940, 40 bytes long.
 Data: <@&#220;&#135;0M   P  0M   > 40 DC 87 30 4D 02 00 00 50 00 88 30 4D 02 00 00 
{73} normal block at 0x0000024D3087D4C0, 16 bytes long.
 Data: < &#234;&#244;Z&#247;           > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024D3087DDD0, 16 bytes long.
 Data: <@&#233;&#244;Z&#247;           > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024D3087D420, 16 bytes long.
 Data: <&#248;W&#241;Z&#247;           > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024D3087D240, 16 bytes long.
 Data: <&#216;W&#241;Z&#247;           > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024D3087DD80, 16 bytes long.
 Data: <P &#241;Z&#247;           > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024D3087DA10, 16 bytes long.
 Data: <0 &#241;Z&#247;           > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024D3087D6F0, 16 bytes long.
 Data: <&#224; &#241;Z&#247;           > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024D3087DC90, 16 bytes long.
 Data: <  &#241;Z&#247;           > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024D3087D970, 16 bytes long.
 Data: <p &#241;Z&#247;           > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024D3087D9C0, 16 bytes long.
 Data: < &#192;&#239;Z&#247;           > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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