Task 38619510

Name p38_2_A10_A06_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND6508_0
Workunit 31570868
Created 18 Apr 2026, 22:50:35 UTC
Sent 18 Apr 2026, 22:50:51 UTC
Report deadline 23 Apr 2026, 22:50:51 UTC
Received 20 Apr 2026, 13:44:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 7 hours 14 min 29 sec
CPU time 7 hours 14 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.06 MB
Peak swap size 6.78 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:03:12 (59476): wrapper (7.9.26016): starting
04:03:12 (59476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
04:03:14 (59476): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:03:14 (59476): 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
11:09:35 (59476): C:/Windows/system32/cmd.exe exited; CPU time 26069.796875
11:09:35 (59476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 487270751 bytes.
Dumping objects ->
{3835452} normal block at 0x0000022F909B4F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x0000022F909B4EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x0000022F909B4DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x0000022F909B4D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000022F909B5450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x0000022F92784460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x0000022F9279F400, 102 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) : {3835363} normal block at 0x0000022F909ADB70, 8 bytes long.
 Data: <  &#239; /   > 00 00 EF 90 2F 02 00 00 
{3834643} normal block at 0x0000022F9279F140, 102 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 0x0000022F909ADC10, 8 bytes long.
 Data: <@> &#146;/   > 40 3E 81 92 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022F909A25A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F9099F670, 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 0x0000022F909B6040, 16 bytes long.
 Data: <Hl&#155; /           > 48 6C 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F909B64F0, 16 bytes long.
 Data: < l&#155; /           > 20 6C 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F909AFDD0, 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 0x0000022F909B64A0, 16 bytes long.
 Data: <&#248;k&#155; /           > F8 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F909B68B0, 16 bytes long.
 Data: <&#208;k&#155; /           > D0 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F909B6450, 16 bytes long.
 Data: <&#168;k&#155; /           > A8 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F909B6400, 16 bytes long.
 Data: < k&#155; /           > 80 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F909B5060, 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 0x0000022F909B5F50, 16 bytes long.
 Data: <x &#154; /           > 78 03 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F909AFD10, 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 0x0000022F909B5E60, 16 bytes long.
 Data: <P &#154; /           > 50 03 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F909B5B40, 16 bytes long.
 Data: <( &#154; /           > 28 03 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F909B6770, 16 bytes long.
 Data: <  &#154; /           > 00 03 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F909B6360, 16 bytes long.
 Data: <&#216; &#154; /           > D8 02 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F909B5D70, 16 bytes long.
 Data: <&#176; &#154; /           > B0 02 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F909B5AA0, 16 bytes long.
 Data: <  &#154; /           > 88 02 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F909B0250, 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 0x0000022F909B59B0, 16 bytes long.
 Data: <` &#154; /           > 60 02 9A 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F909A0260, 320 bytes long.
 Data: <&#176;Y&#155; /   P &#155; /   > B0 59 9B 90 2F 02 00 00 50 02 9B 90 2F 02 00 00 
{271} normal block at 0x0000022F909B67C0, 16 bytes long.
 Data: <`k&#155; /           > 60 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F909B63B0, 16 bytes long.
 Data: <8k&#155; /           > 38 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F909B0070, 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 0x0000022F909B5D20, 16 bytes long.
 Data: < k&#155; /           > 10 6B 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F909AFA70, 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 0x0000022F909B6220, 16 bytes long.
 Data: <Xj&#155; /           > 58 6A 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F909B66D0, 16 bytes long.
 Data: <0j&#155; /           > 30 6A 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F909B65E0, 16 bytes long.
 Data: < j&#155; /           > 08 6A 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F909B62C0, 16 bytes long.
 Data: <&#224;i&#155; /           > E0 69 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F909B5AF0, 16 bytes long.
 Data: <&#184;i&#155; /           > B8 69 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F909B6860, 16 bytes long.
 Data: < i&#155; /           > 90 69 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F909B61D0, 16 bytes long.
 Data: <&#224;S&#155; /           > E0 53 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F909B53E0, 40 bytes long.
 Data: <&#208;a&#155; /   `Dx&#146;/   > D0 61 9B 90 2F 02 00 00 60 44 78 92 2F 02 00 00 
{257} normal block at 0x0000022F909B5A50, 16 bytes long.
 Data: <pi&#155; /           > 70 69 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022F909B5CD0, 16 bytes long.
 Data: <Hi&#155; /           > 48 69 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022F909AF530, 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 0x0000022F909B6310, 16 bytes long.
 Data: < i&#155; /           > 20 69 9B 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022F909B6920, 992 bytes long.
 Data: < c&#155; /   0&#245;&#154; /   > 10 63 9B 90 2F 02 00 00 30 F5 9A 90 2F 02 00 00 
{89} normal block at 0x0000022F909AF950, 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 0x0000022F909AD260, 16 bytes long.
 Data: < &#225;  /           > 90 E1 99 90 2F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022F9099E190, 40 bytes long.
 Data: <`&#210;&#154; /   P&#249;&#154; /   > 60 D2 9A 90 2F 02 00 00 50 F9 9A 90 2F 02 00 00 
{66} normal block at 0x0000022F909ADB20, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F909AD9E0, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F909ADE90, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F909ADAD0, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F909ADC60, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F909AD990, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F909AD170, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022F909AD6C0, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022F909AD3A0, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022F909ADDF0, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra