Task 38615614

Name p38_2_A27_A25_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND6723_0
Workunit 31567912
Created 17 Apr 2026, 16:52:59 UTC
Sent 17 Apr 2026, 17:25:20 UTC
Report deadline 22 Apr 2026, 17:25:20 UTC
Received 18 Apr 2026, 15:01:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 8 hours 8 min 32 sec
CPU time 8 hours 8 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.83 MB
Peak swap size 9.77 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
09:30:07 (1452): wrapper (7.9.26016): starting
09:30:07 (1452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
09:30:10 (1452): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:30:10 (1452): 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\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 'C:\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
17:00:49 (1452): C:/Windows/system32/cmd.exe exited; CPU time 29312.734375
17:00:49 (1452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 265607293 bytes.
Dumping objects ->
{3835306} normal block at 0x0000018F31820C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000018F318211E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000018F31820D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000018F31820B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000018F31820BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000018F319120E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000018F31864730, 180 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) : {3835217} normal block at 0x0000018F2FBF77E0, 8 bytes long.
 Data: <  &#188;/&#143;   > 00 00 BC 2F 8F 01 00 00 
{3834572} normal block at 0x0000018F31864640, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000018F2FBF7C40, 8 bytes long.
 Data: <&#128; &#151;1&#143;   > 80 0B 97 31 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018F2FC01280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018F2FBE5BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000018F2FC02B30, 16 bytes long.
 Data: <&#184;4&#192;/&#143;           > B8 34 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018F2FC02540, 16 bytes long.
 Data: <&#144;4&#192;/&#143;           > 90 34 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F2FBFD270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000018F2FC02950, 16 bytes long.
 Data: <h4&#192;/&#143;           > 68 34 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F2FC02450, 16 bytes long.
 Data: <@4&#192;/&#143;           > 40 34 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F2FC02F40, 16 bytes long.
 Data: < 4&#192;/&#143;           > 18 34 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018F2FC02860, 16 bytes long.
 Data: <&#240;3&#192;/&#143;           > F0 33 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018F2FBFBF50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000018F2FC02770, 16 bytes long.
 Data: <x[&#190;/&#143;           > 78 5B BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018F2FBFD7B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018F2FC02720, 16 bytes long.
 Data: <P[&#190;/&#143;           > 50 5B BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F2FC03120, 16 bytes long.
 Data: <([&#190;/&#143;           > 28 5B BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F2FC02680, 16 bytes long.
 Data: < [&#190;/&#143;           > 00 5B BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F2FC02310, 16 bytes long.
 Data: <&#216;Z&#190;/&#143;           > D8 5A BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018F2FC02C70, 16 bytes long.
 Data: <&#176;Z&#190;/&#143;           > B0 5A BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F2FC023B0, 16 bytes long.
 Data: < Z&#190;/&#143;           > 88 5A BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F2FBFD570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018F2FC02AE0, 16 bytes long.
 Data: <`Z&#190;/&#143;           > 60 5A BE 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018F2FBE5A60, 320 bytes long.
 Data: <&#224;*&#192;/&#143;   p&#213;&#191;/&#143;   > E0 2A C0 2F 8F 01 00 00 70 D5 BF 2F 8F 01 00 00 
{268} normal block at 0x0000018F2FC02400, 16 bytes long.
 Data: <&#208;3&#192;/&#143;           > D0 33 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018F2FC02A90, 16 bytes long.
 Data: <&#168;3&#192;/&#143;           > A8 33 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018F2FBFD690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000018F2FC02810, 16 bytes long.
 Data: <&#128;3&#192;/&#143;           > 80 33 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018F2FBFDE70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018F2FC030D0, 16 bytes long.
 Data: <&#200;2&#192;/&#143;           > C8 32 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F2FC02CC0, 16 bytes long.
 Data: <&#160;2&#192;/&#143;           > A0 32 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F2FC02A40, 16 bytes long.
 Data: <x2&#192;/&#143;           > 78 32 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F2FC024F0, 16 bytes long.
 Data: <P2&#192;/&#143;           > 50 32 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018F2FC03080, 16 bytes long.
 Data: <(2&#192;/&#143;           > 28 32 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018F2FC02FE0, 16 bytes long.
 Data: < 2&#192;/&#143;           > 00 32 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018F2FC02E00, 16 bytes long.
 Data: < &#197;&#191;/&#143;           > 00 C5 BF 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018F2FBFC500, 40 bytes long.
 Data: < .&#192;/&#143;   &#224; &#145;1&#143;   > 00 2E C0 2F 8F 01 00 00 E0 20 91 31 8F 01 00 00 
{254} normal block at 0x0000018F2FC02DB0, 16 bytes long.
 Data: <&#224;1&#192;/&#143;           > E0 31 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018F2FC021D0, 16 bytes long.
 Data: <&#184;1&#192;/&#143;           > B8 31 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018F2FBFE050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018F2FC02F90, 16 bytes long.
 Data: <&#144;1&#192;/&#143;           > 90 31 C0 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018F2FC03190, 992 bytes long.
 Data: <&#144;/&#192;/&#143;   P&#224;&#191;/&#143;   > 90 2F C0 2F 8F 01 00 00 50 E0 BF 2F 8F 01 00 00 
{86} normal block at 0x0000018F2FBFD870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000018F2FBF7D80, 16 bytes long.
 Data: <`&#194;&#191;/&#143;           > 60 C2 BF 2F 8F 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018F2FBFC260, 40 bytes long.
 Data: <&#128;}&#191;/&#143;   p&#216;&#191;/&#143;   > 80 7D BF 2F 8F 01 00 00 70 D8 BF 2F 8F 01 00 00 
{63} normal block at 0x0000018F2FBF7D30, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F2FBF7790, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F2FBF7290, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F2FBF7830, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F2FBF7920, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F2FBF7510, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018F2FBF7470, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018F2FBF7DD0, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018F2FBF7740, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018F2FBF76F0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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