Task 38644671

Name p38_3_A17_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND2882_0
Workunit 31590081
Created 9 May 2026, 5:29:15 UTC
Sent 9 May 2026, 5:29:20 UTC
Report deadline 14 May 2026, 5:29:20 UTC
Received 9 May 2026, 10:49:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 30 min 36 sec
CPU time 3 hours 30 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.64 MB
Peak swap size 12.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:01:54 (13996): wrapper (7.9.26016): starting
02:01:54 (13996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
02:01:55 (13996): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:01:55 (13996): 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
05:30:32 (13996): C:/Windows/system32/cmd.exe exited; CPU time 12636.875000
05:30:32 (13996): 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: 147752657 bytes.
Dumping objects ->
{3835567} normal block at 0x0000027152D725D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000027152D72790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000027152D72560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000027152D72100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000027152D72330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000027154B35BA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000027154B94E00, 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) : {3835478} normal block at 0x0000027152D6CB70, 8 bytes long.
 Data: <  &#212;Rq   > 00 00 D4 52 71 02 00 00 
{3834701} normal block at 0x0000027154B94F30, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000027152D6C580, 8 bytes long.
 Data: < I&#185;Tq   > 80 49 B9 54 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027152D74FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027152D60EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000027152D73380, 16 bytes long.
 Data: <xD&#215;Rq           > 78 44 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027152D732E0, 16 bytes long.
 Data: <PD&#215;Rq           > 50 44 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027152D6FF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000027152D72E30, 16 bytes long.
 Data: <(D&#215;Rq           > 28 44 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027152D73560, 16 bytes long.
 Data: < D&#215;Rq           > 00 44 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027152D72DE0, 16 bytes long.
 Data: <&#216;C&#215;Rq           > D8 43 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027152D735B0, 16 bytes long.
 Data: <&#176;C&#215;Rq           > B0 43 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027152D5E6A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000027152D72D90, 16 bytes long.
 Data: <  &#214;Rq           > 88 03 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027152D70540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000027152D739C0, 16 bytes long.
 Data: <` &#214;Rq           > 60 03 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027152D73290, 16 bytes long.
 Data: <8 &#214;Rq           > 38 03 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027152D72F70, 16 bytes long.
 Data: <  &#214;Rq           > 10 03 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027152D73CE0, 16 bytes long.
 Data: <&#232; &#214;Rq           > E8 02 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027152D73240, 16 bytes long.
 Data: <&#192; &#214;Rq           > C0 02 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027152D734C0, 16 bytes long.
 Data: <  &#214;Rq           > 98 02 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027152D70600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000027152D73740, 16 bytes long.
 Data: <p &#214;Rq           > 70 02 D6 52 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027152D60270, 320 bytes long.
 Data: <@7&#215;Rq     &#215;Rq   > 40 37 D7 52 71 02 00 00 00 06 D7 52 71 02 00 00 
{272} normal block at 0x0000027152D731A0, 16 bytes long.
 Data: < C&#215;Rq           > 90 43 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027152D73B50, 16 bytes long.
 Data: <hC&#215;Rq           > 68 43 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027152D70120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000027152D736F0, 16 bytes long.
 Data: <@C&#215;Rq           > 40 43 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027152D6FB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000027152D73C40, 16 bytes long.
 Data: < B&#215;Rq           > 88 42 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027152D73150, 16 bytes long.
 Data: <`B&#215;Rq           > 60 42 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027152D73BF0, 16 bytes long.
 Data: <8B&#215;Rq           > 38 42 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027152D73100, 16 bytes long.
 Data: < B&#215;Rq           > 10 42 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027152D736A0, 16 bytes long.
 Data: <&#232;A&#215;Rq           > E8 41 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027152D73B00, 16 bytes long.
 Data: <&#192;A&#215;Rq           > C0 41 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027152D73C90, 16 bytes long.
 Data: <&#240;&#210;&#213;Rq           > F0 D2 D5 52 71 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027152D5D2F0, 40 bytes long.
 Data: < <&#215;Rq   &#160;[&#179;Tq   > 90 3C D7 52 71 02 00 00 A0 5B B3 54 71 02 00 00 
{258} normal block at 0x0000027152D72ED0, 16 bytes long.
 Data: <&#160;A&#215;Rq           > A0 41 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027152D730B0, 16 bytes long.
 Data: <xA&#215;Rq           > 78 41 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027152D6FDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000027152D73010, 16 bytes long.
 Data: <PA&#215;Rq           > 50 41 D7 52 71 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027152D74150, 992 bytes long.
 Data: < 0&#215;Rq   &#192;&#253;&#214;Rq   > 10 30 D7 52 71 02 00 00 C0 FD D6 52 71 02 00 00 
{90} normal block at 0x0000027152D6FD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000027152D6CF80, 16 bytes long.
 Data: <&#160;&#174;&#213;Rq           > A0 AE D5 52 71 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027152D5AEA0, 40 bytes long.
 Data: < &#207;&#214;Rq    &#253;&#214;Rq   > 80 CF D6 52 71 02 00 00 00 FD D6 52 71 02 00 00 
{67} normal block at 0x0000027152D6CBC0, 16 bytes long.
 Data: < &#234;+&#197;&#246;           > 80 EA 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027152D6CB20, 16 bytes long.
 Data: <@&#233;+&#197;&#246;           > 40 E9 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027152D6CE90, 16 bytes long.
 Data: <&#248;W(&#197;&#246;           > F8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027152D6C3F0, 16 bytes long.
 Data: <&#216;W(&#197;&#246;           > D8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027152D6C670, 16 bytes long.
 Data: <P (&#197;&#246;           > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027152D6CDF0, 16 bytes long.
 Data: <0 (&#197;&#246;           > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027152D6C490, 16 bytes long.
 Data: <&#224; (&#197;&#246;           > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027152D6D160, 16 bytes long.
 Data: <  (&#197;&#246;           > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027152D6C710, 16 bytes long.
 Data: <p (&#197;&#246;           > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027152D6CD00, 16 bytes long.
 Data: < &#192;&&#197;&#246;           > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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