Task 38644786

Name p38_3_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND8185_3
Workunit 31585347
Created 9 May 2026, 15:07:55 UTC
Sent 9 May 2026, 15:07:56 UTC
Report deadline 14 May 2026, 15:07:56 UTC
Received 9 May 2026, 20:06:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 3 hours 36 min 11 sec
CPU time 3 hours 25 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.22 MB
Peak swap size 12.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:11:50 (14264): wrapper (7.9.26016): starting
11:11:50 (14264): 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
11:11:51 (14264): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:11:51 (14264): 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
14:47:27 (14264): C:/Windows/system32/cmd.exe exited; CPU time 12304.343750
14:47:27 (14264): 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: 155804395 bytes.
Dumping objects ->
{3835567} normal block at 0x000001CBF1E73B30, 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 0x000001CBF1E73970, 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 0x000001CBF1E73D60, 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 0x000001CBF1E73AC0, 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 0x000001CBF1E73820, 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 0x000001CBF3B494B0, 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 0x000001CBF1E5DD60, 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 0x000001CBF1E6D190, 8 bytes long.
 Data: <  ~&#243;&#203;   > 00 00 7E F3 CB 01 00 00 
{3834701} normal block at 0x000001CBF1E5DE90, 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 0x000001CBF1E6CEC0, 8 bytes long.
 Data: < &#234;&#244;&#241;&#203;   > 90 EA F4 F1 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CBF1E61400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CBF1E624F0, 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 0x000001CBF1E75150, 16 bytes long.
 Data: < \&#231;&#241;&#203;           > 08 5C E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CBF1E74980, 16 bytes long.
 Data: <&#224;[&#231;&#241;&#203;           > E0 5B E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CBF1E70CC0, 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 0x000001CBF1E75100, 16 bytes long.
 Data: <&#184;[&#231;&#241;&#203;           > B8 5B E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CBF1E75240, 16 bytes long.
 Data: < [&#231;&#241;&#203;           > 90 5B E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CBF1E74FC0, 16 bytes long.
 Data: <h[&#231;&#241;&#203;           > 68 5B E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CBF1E751A0, 16 bytes long.
 Data: <@[&#231;&#241;&#203;           > 40 5B E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CBF1E5F080, 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 0x000001CBF1E75060, 16 bytes long.
 Data: < &#240;&#229;&#241;&#203;           > 18 F0 E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CBF1E70420, 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 0x000001CBF1E747A0, 16 bytes long.
 Data: <&#240;&#239;&#229;&#241;&#203;           > F0 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CBF1E75380, 16 bytes long.
 Data: <&#200;&#239;&#229;&#241;&#203;           > C8 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CBF1E74D90, 16 bytes long.
 Data: <&#160;&#239;&#229;&#241;&#203;           > A0 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CBF1E75010, 16 bytes long.
 Data: <x&#239;&#229;&#241;&#203;           > 78 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CBF1E74840, 16 bytes long.
 Data: <P&#239;&#229;&#241;&#203;           > 50 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CBF1E74B60, 16 bytes long.
 Data: <(&#239;&#229;&#241;&#203;           > 28 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CBF1E70F60, 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 0x000001CBF1E74700, 16 bytes long.
 Data: < &#239;&#229;&#241;&#203;           > 00 EF E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CBF1E5EF00, 320 bytes long.
 Data: < G&#231;&#241;&#203;   ` &#231;&#241;&#203;   > 00 47 E7 F1 CB 01 00 00 60 0F E7 F1 CB 01 00 00 
{272} normal block at 0x000001CBF1E74E30, 16 bytes long.
 Data: < [&#231;&#241;&#203;           > 20 5B E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CBF1E74750, 16 bytes long.
 Data: <&#248;Z&#231;&#241;&#203;           > F8 5A E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CBF1E707E0, 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 0x000001CBF1E748E0, 16 bytes long.
 Data: <&#208;Z&#231;&#241;&#203;           > D0 5A E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CBF1E71020, 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 0x000001CBF1E74F20, 16 bytes long.
 Data: < Z&#231;&#241;&#203;           > 18 5A E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CBF1E74AC0, 16 bytes long.
 Data: <&#240;Y&#231;&#241;&#203;           > F0 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CBF1E746B0, 16 bytes long.
 Data: <&#200;Y&#231;&#241;&#203;           > C8 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CBF1E74A70, 16 bytes long.
 Data: <&#160;Y&#231;&#241;&#203;           > A0 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CBF1E74610, 16 bytes long.
 Data: <xY&#231;&#241;&#203;           > 78 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CBF1E74F70, 16 bytes long.
 Data: <PY&#231;&#241;&#203;           > 50 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CBF1E74660, 16 bytes long.
 Data: <&#192;&#190;&#229;&#241;&#203;           > C0 BE E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CBF1E5BEC0, 40 bytes long.
 Data: <`F&#231;&#241;&#203;   &#176;&#148;&#180;&#243;&#203;   > 60 46 E7 F1 CB 01 00 00 B0 94 B4 F3 CB 01 00 00 
{258} normal block at 0x000001CBF1E74DE0, 16 bytes long.
 Data: <0Y&#231;&#241;&#203;           > 30 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CBF1E750B0, 16 bytes long.
 Data: < Y&#231;&#241;&#203;           > 08 59 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CBF1E70DE0, 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 0x000001CBF1E74890, 16 bytes long.
 Data: <&#224;X&#231;&#241;&#203;           > E0 58 E7 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CBF1E758E0, 992 bytes long.
 Data: < H&#231;&#241;&#203;   &#224; &#231;&#241;&#203;   > 90 48 E7 F1 CB 01 00 00 E0 0D E7 F1 CB 01 00 00 
{90} normal block at 0x000001CBF1E706C0, 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 0x000001CBF1E6CE20, 16 bytes long.
 Data: < &#208;&#229;&#241;&#203;           > 10 D0 E5 F1 CB 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CBF1E5D010, 40 bytes long.
 Data: < &#206;&#230;&#241;&#203;   &#192; &#231;&#241;&#203;   > 20 CE E6 F1 CB 01 00 00 C0 06 E7 F1 CB 01 00 00 
{67} normal block at 0x000001CBF1E6D1E0, 16 bytes long.
 Data: < &#234;9 &#246;           > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CBF1E6DB90, 16 bytes long.
 Data: <@&#233;9 &#246;           > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CBF1E6D050, 16 bytes long.
 Data: <&#248;W6 &#246;           > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CBF1E6D960, 16 bytes long.
 Data: <&#216;W6 &#246;           > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CBF1E6D000, 16 bytes long.
 Data: <P 6 &#246;           > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CBF1E6D0F0, 16 bytes long.
 Data: <0 6 &#246;           > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CBF1E6CFB0, 16 bytes long.
 Data: <&#224; 6 &#246;           > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CBF1E6DB40, 16 bytes long.
 Data: <  6 &#246;           > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CBF1E6D2D0, 16 bytes long.
 Data: <p 6 &#246;           > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CBF1E6CF60, 16 bytes long.
 Data: < &#192;4 &#246;           > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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