Task 38638723

Name p38_3_A27_A22_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND5614_0
Workunit 31586464
Created 30 Apr 2026, 9:58:40 UTC
Sent 30 Apr 2026, 9:58:51 UTC
Report deadline 5 May 2026, 9:58:51 UTC
Received 1 May 2026, 22:03:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 18 hours 5 min 11 sec
CPU time 15 hours 50 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.22 MB
Peak swap size 2.19 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:00:04 (2988): wrapper (7.9.26016): starting
22:00:05 (2988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
22:00:09 (2988): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:00:09 (2988): 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\3\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\3\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
16:02:27 (2988): C:/Windows/system32/cmd.exe exited; CPU time 57042.203125
16:02:27 (2988): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 655427605 bytes.
Dumping objects ->
{3835252} normal block at 0x000001F888417D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001F888417980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001F888418390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000001F888417B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001F8884178A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000001F88837D590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001F886964C50, 235 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) : {3835162} normal block at 0x000001F886956AB0, 8 bytes long.
 Data: <  &#147;&#134;&#248;   > 00 00 93 86 F8 01 00 00 
{3834555} normal block at 0x000001F886964B20, 235 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 0x000001F8869569C0, 8 bytes long.
 Data: <@&#145;&#148;&#134;&#248;   > 40 91 94 86 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F886961AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F886945B90, 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 0x000001F886962EB0, 16 bytes long.
 Data: <&#248;P&#150;&#134;&#248;           > F8 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F886962D70, 16 bytes long.
 Data: <&#208;P&#150;&#134;&#248;           > D0 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F88695C6D0, 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 0x000001F8869634A0, 16 bytes long.
 Data: <&#168;P&#150;&#134;&#248;           > A8 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F8869633B0, 16 bytes long.
 Data: < P&#150;&#134;&#248;           > 80 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F886963590, 16 bytes long.
 Data: <XP&#150;&#134;&#248;           > 58 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F886962D20, 16 bytes long.
 Data: <0P&#150;&#134;&#248;           > 30 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F88695B690, 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 0x000001F8869631D0, 16 bytes long.
 Data: <([&#148;&#134;&#248;           > 28 5B 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F88695CD90, 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 0x000001F8869635E0, 16 bytes long.
 Data: < [&#148;&#134;&#248;           > 00 5B 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F886962CD0, 16 bytes long.
 Data: <&#216;Z&#148;&#134;&#248;           > D8 5A 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F886962C30, 16 bytes long.
 Data: <&#176;Z&#148;&#134;&#248;           > B0 5A 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F886962FF0, 16 bytes long.
 Data: < Z&#148;&#134;&#248;           > 88 5A 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F886962BE0, 16 bytes long.
 Data: <`Z&#148;&#134;&#248;           > 60 5A 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F886962B90, 16 bytes long.
 Data: <8Z&#148;&#134;&#248;           > 38 5A 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F88695C7F0, 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 0x000001F886963270, 16 bytes long.
 Data: < Z&#148;&#134;&#248;           > 10 5A 94 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F886945A10, 320 bytes long.
 Data: <p2&#150;&#134;&#248;   &#240;&#199;&#149;&#134;&#248;   > 70 32 96 86 F8 01 00 00 F0 C7 95 86 F8 01 00 00 
{268} normal block at 0x000001F886962AA0, 16 bytes long.
 Data: < P&#150;&#134;&#248;           > 10 50 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8869638B0, 16 bytes long.
 Data: <&#232;O&#150;&#134;&#248;           > E8 4F 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F88695C730, 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 0x000001F886963630, 16 bytes long.
 Data: <&#192;O&#150;&#134;&#248;           > C0 4F 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F88695D0F0, 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 0x000001F886963360, 16 bytes long.
 Data: < O&#150;&#134;&#248;           > 08 4F 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F8869632C0, 16 bytes long.
 Data: <&#224;N&#150;&#134;&#248;           > E0 4E 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F886963220, 16 bytes long.
 Data: <&#184;N&#150;&#134;&#248;           > B8 4E 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F886962B40, 16 bytes long.
 Data: < N&#150;&#134;&#248;           > 90 4E 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F886963090, 16 bytes long.
 Data: <hN&#150;&#134;&#248;           > 68 4E 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F886963180, 16 bytes long.
 Data: <@N&#150;&#134;&#248;           > 40 4E 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F886962AF0, 16 bytes long.
 Data: < &#182;&#149;&#134;&#248;           > 20 B6 95 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F88695B620, 40 bytes long.
 Data: <&#240;*&#150;&#134;&#248;    &#213;7 &#248;   > F0 2A 96 86 F8 01 00 00 90 D5 37 88 F8 01 00 00 
{254} normal block at 0x000001F886962A00, 16 bytes long.
 Data: < N&#150;&#134;&#248;           > 20 4E 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F886963310, 16 bytes long.
 Data: <&#248;M&#150;&#134;&#248;           > F8 4D 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F88695C550, 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 0x000001F886962E60, 16 bytes long.
 Data: <&#208;M&#150;&#134;&#248;           > D0 4D 96 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F886964DD0, 992 bytes long.
 Data: <`.&#150;&#134;&#248;   P&#197;&#149;&#134;&#248;   > 60 2E 96 86 F8 01 00 00 50 C5 95 86 F8 01 00 00 
{86} normal block at 0x000001F88695C4F0, 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 0x000001F886956970, 16 bytes long.
 Data: <@&#181;&#149;&#134;&#248;           > 40 B5 95 86 F8 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F88695B540, 40 bytes long.
 Data: <pi&#149;&#134;&#248;   &#240;&#196;&#149;&#134;&#248;   > 70 69 95 86 F8 01 00 00 F0 C4 95 86 F8 01 00 00 
{63} normal block at 0x000001F886956510, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F886957050, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F8869564C0, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F8869566A0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F886957190, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F886956920, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F886956790, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F886957140, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F886956830, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F8869565B0, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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