Task 38636309

Name p38_3_A02_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND2661_1
Workunit 31584574
Created 29 Apr 2026, 2:51:24 UTC
Sent 29 Apr 2026, 2:51:31 UTC
Report deadline 4 May 2026, 2:51:31 UTC
Received 29 Apr 2026, 7:25:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 4 hours 27 min 51 sec
CPU time 4 hours 13 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,775.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.93 MB
Peak swap size 8.46 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:53:00 (22136): wrapper (7.9.26016): starting
21:53:00 (22136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
21:53:02 (22136): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:02 (22136): 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\20\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\20\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
02:19:42 (22136): C:/Windows/system32/cmd.exe exited; CPU time 15213.328125
02:19:42 (22136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 261357553 bytes.
Dumping objects ->
{3835243} normal block at 0x0000021A6DDDE180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000021A6DDDDA10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000021A6DDDDC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x0000021A6C1F1610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000021A6C1F1AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x0000021A6DE24460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x0000021A6C1DFB70, 255 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) : {3835154} normal block at 0x0000021A6C1ED5E0, 8 bytes long.
 Data: <  &#186;m    > 00 00 BA 6D 1A 02 00 00 
{3834555} normal block at 0x0000021A6C1E0430, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000021A6C1EDDB0, 8 bytes long.
 Data: < ,&#235;m    > 80 2C EB 6D 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021A6C1E02F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A6C1F31D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000021A6C1F35A0, 16 bytes long.
 Data: <&#184;E l            > B8 45 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021A6C1F4040, 16 bytes long.
 Data: < E l            > 90 45 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A6C1EE4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000021A6C1F3910, 16 bytes long.
 Data: <hE l            > 68 45 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A6C1F3500, 16 bytes long.
 Data: <@E l            > 40 45 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021A6C1F3410, 16 bytes long.
 Data: < E l            > 18 45 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A6C1F3870, 16 bytes long.
 Data: <&#240;D l            > F0 44 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A6C1F18B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000021A6C1F4220, 16 bytes long.
 Data: <h1 l            > 68 31 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A6C1EE510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000021A6C1F4130, 16 bytes long.
 Data: <@1 l            > 40 31 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A6C1F3F00, 16 bytes long.
 Data: < 1 l            > 18 31 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021A6C1F34B0, 16 bytes long.
 Data: <&#240;0 l            > F0 30 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A6C1F3820, 16 bytes long.
 Data: <&#200;0 l            > C8 30 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021A6C1F3320, 16 bytes long.
 Data: <&#160;0 l            > A0 30 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A6C1F3AA0, 16 bytes long.
 Data: <x0 l            > 78 30 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021A6C1EE2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000021A6C1F33C0, 16 bytes long.
 Data: <P0 l            > 50 30 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A6C1F3050, 320 bytes long.
 Data: <&#192;3 l    &#208;&#226; l    > C0 33 1F 6C 1A 02 00 00 D0 E2 1E 6C 1A 02 00 00 
{271} normal block at 0x0000021A6C1F3E60, 16 bytes long.
 Data: <&#208;D l            > D0 44 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021A6C1F3460, 16 bytes long.
 Data: <&#168;D l            > A8 44 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A6C1EEA50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000021A6C1F3CD0, 16 bytes long.
 Data: < D l            > 80 44 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A6C1EEF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000021A6C1F3C80, 16 bytes long.
 Data: <&#200;C l            > C8 43 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A6C1F3A00, 16 bytes long.
 Data: <&#160;C l            > A0 43 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A6C1F36E0, 16 bytes long.
 Data: <xC l            > 78 43 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021A6C1F3B40, 16 bytes long.
 Data: <PC l            > 50 43 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021A6C1F3EB0, 16 bytes long.
 Data: <(C l            > 28 43 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021A6C1F35F0, 16 bytes long.
 Data: < C l            > 00 43 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021A6C1F32D0, 16 bytes long.
 Data: <&#240;  l            > F0 16 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021A6C1F16F0, 40 bytes long.
 Data: <&#208;2 l    `D&#226;m    > D0 32 1F 6C 1A 02 00 00 60 44 E2 6D 1A 02 00 00 
{257} normal block at 0x0000021A6C1F4090, 16 bytes long.
 Data: <&#224;B l            > E0 42 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021A6C1F38C0, 16 bytes long.
 Data: <&#184;B l            > B8 42 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021A6C1EE8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000021A6C1F3370, 16 bytes long.
 Data: < B l            > 90 42 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021A6C1F4290, 992 bytes long.
 Data: <p3 l    &#208;&#232; l    > 70 33 1F 6C 1A 02 00 00 D0 E8 1E 6C 1A 02 00 00 
{89} normal block at 0x0000021A6C1EE630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000021A6C1EDD60, 16 bytes long.
 Data: <   l            > 80 16 1F 6C 1A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000021A6C1F1680, 40 bytes long.
 Data: <`&#221; l    0&#230; l    > 60 DD 1E 6C 1A 02 00 00 30 E6 1E 6C 1A 02 00 00 
{66} normal block at 0x0000021A6C1EDCC0, 16 bytes long.
 Data: < &#234;J&#185;&#247;           > 80 EA 4A B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021A6C1EE030, 16 bytes long.
 Data: <@&#233;J&#185;&#247;           > 40 E9 4A B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021A6C1EDC70, 16 bytes long.
 Data: <&#248;WG&#185;&#247;           > F8 57 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021A6C1ED180, 16 bytes long.
 Data: <&#216;WG&#185;&#247;           > D8 57 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021A6C1EDBD0, 16 bytes long.
 Data: <P G&#185;&#247;           > 50 04 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021A6C1ED3B0, 16 bytes long.
 Data: <0 G&#185;&#247;           > 30 04 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021A6C1ED540, 16 bytes long.
 Data: <&#224; G&#185;&#247;           > E0 02 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021A6C1EDC20, 16 bytes long.
 Data: <  G&#185;&#247;           > 10 04 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021A6C1EDD10, 16 bytes long.
 Data: <p G&#185;&#247;           > 70 04 47 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021A6C1EDFE0, 16 bytes long.
 Data: < &#192;E&#185;&#247;           > 18 C0 45 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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