Task 38615168

Name p38_2_A08_A20_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND6050_0
Workunit 31567470
Created 17 Apr 2026, 16:47:02 UTC
Sent 17 Apr 2026, 16:47:17 UTC
Report deadline 22 Apr 2026, 16:47:17 UTC
Received 18 Apr 2026, 5:53:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 6 hours 43 min 25 sec
CPU time 6 hours 39 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.59 MB
Peak swap size 12.88 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:05:15 (19748): wrapper (7.9.26016): starting
18:05:15 (19748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
18:05:17 (19748): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:17 (19748): 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
00:50:35 (19748): C:/Windows/system32/cmd.exe exited; CPU time 23954.625000
00:50:35 (19748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 319088184 bytes.
Dumping objects ->
{3835257} normal block at 0x0000013A2C0F0FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000013A2C0F0990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000013A2C0F1020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000013A2C0F1330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000013A2C0F0CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000013A2C19C0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000013A2C19D130, 85 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) : {3835168} normal block at 0x0000013A2A466E20, 8 bytes long.
 Data: <  &#247;+:   > 00 00 F7 2B 3A 01 00 00 
{3834550} normal block at 0x0000013A2C19CD70, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000013A2A466510, 8 bytes long.
 Data: <@&#166;E*:   > 40 A6 45 2A 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000013A2A470000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013A2A455C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000013A2A471450, 16 bytes long.
 Data: <H6G*:           > 48 36 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013A2A4710E0, 16 bytes long.
 Data: < 6G*:           > 20 36 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013A2A46D060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000013A2A471090, 16 bytes long.
 Data: <&#248;5G*:           > F8 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013A2A471E50, 16 bytes long.
 Data: <&#208;5G*:           > D0 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013A2A471E00, 16 bytes long.
 Data: <&#168;5G*:           > A8 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013A2A471720, 16 bytes long.
 Data: < 5G*:           > 80 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013A2A46B280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000013A2A471DB0, 16 bytes long.
 Data: < \E*:           > 08 5C 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013A2A46D360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000013A2A471810, 16 bytes long.
 Data: <&#224;[E*:           > E0 5B 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013A2A471630, 16 bytes long.
 Data: <&#184;[E*:           > B8 5B 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013A2A471D60, 16 bytes long.
 Data: < [E*:           > 90 5B 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013A2A471BD0, 16 bytes long.
 Data: <h[E*:           > 68 5B 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013A2A4717C0, 16 bytes long.
 Data: <@[E*:           > 40 5B 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013A2A471040, 16 bytes long.
 Data: < [E*:           > 18 5B 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013A2A46C640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000013A2A471B30, 16 bytes long.
 Data: <&#240;ZE*:           > F0 5A 45 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013A2A455AF0, 320 bytes long.
 Data: <0 G*:   @&#198;F*:   > 30 1B 47 2A 3A 01 00 00 40 C6 46 2A 3A 01 00 00 
{270} normal block at 0x0000013A2A470F50, 16 bytes long.
 Data: <`5G*:           > 60 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013A2A471590, 16 bytes long.
 Data: <85G*:           > 38 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013A2A46D000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000013A2A471C20, 16 bytes long.
 Data: < 5G*:           > 10 35 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013A2A46CB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000013A2A471C70, 16 bytes long.
 Data: <X4G*:           > 58 34 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013A2A471AE0, 16 bytes long.
 Data: <04G*:           > 30 34 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013A2A471770, 16 bytes long.
 Data: < 4G*:           > 08 34 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013A2A4713B0, 16 bytes long.
 Data: <&#224;3G*:           > E0 33 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013A2A4712C0, 16 bytes long.
 Data: <&#184;3G*:           > B8 33 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013A2A471CC0, 16 bytes long.
 Data: < 3G*:           > 90 33 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013A2A4716D0, 16 bytes long.
 Data: <`&#179;F*:           > 60 B3 46 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013A2A46B360, 40 bytes long.
 Data: <&#208; G*:   &#192;&#192; ,:   > D0 16 47 2A 3A 01 00 00 C0 C0 19 2C 3A 01 00 00 
{256} normal block at 0x0000013A2A471D10, 16 bytes long.
 Data: <p3G*:           > 70 33 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013A2A471360, 16 bytes long.
 Data: <H3G*:           > 48 33 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013A2A46CA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000013A2A4719F0, 16 bytes long.
 Data: < 3G*:           > 20 33 47 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000013A2A473320, 992 bytes long.
 Data: <&#240; G*:    &#202;F*:   > F0 19 47 2A 3A 01 00 00 00 CA 46 2A 3A 01 00 00 
{88} normal block at 0x0000013A2A46C700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000013A2A466E70, 16 bytes long.
 Data: < &#178;F*:           > 10 B2 46 2A 3A 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000013A2A46B210, 40 bytes long.
 Data: <pnF*:    &#199;F*:   > 70 6E 46 2A 3A 01 00 00 00 C7 46 2A 3A 01 00 00 
{65} normal block at 0x0000013A2A466D30, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013A2A466DD0, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013A2A466F10, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013A2A466BF0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013A2A466D80, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013A2A4668D0, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013A2A4666F0, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013A2A466EC0, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013A2A467230, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013A2A466BA0, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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