Task 38621460

Name p38_2_A11_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND2500_1
Workunit 31572280
Created 20 Apr 2026, 9:40:41 UTC
Sent 20 Apr 2026, 9:40:44 UTC
Report deadline 25 Apr 2026, 9:40:44 UTC
Received 20 Apr 2026, 19:30:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 391421
Run time 9 hours 38 min 38 sec
CPU time 9 hours 32 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,034.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 612.95 MB
Peak swap size 5.19 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:51:23 (30172): wrapper (7.9.26016): starting
11:51:23 (30172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
11:51:25 (30172): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:51:25 (30172): 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 'D:\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 'D:\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
21:29:50 (30172): C:/Windows/system32/cmd.exe exited; CPU time 34335.218750
21:29:50 (30172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 682758595 bytes.
Dumping objects ->
{3835463} normal block at 0x000002608F394E50, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002608F394D70, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002608F395470, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000002608F395400, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002608F395320, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000002609102B680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835375} normal block at 0x000002608F38D630, 8 bytes long.
 Data: <  w&#143;`   > 00 00 77 8F 60 02 00 00 
{3833963} normal block at 0x000002608F38DF40, 8 bytes long.
 Data: < 9&#251; `   > 20 39 FB 90 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002608F3811F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002608F3820C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002608F396070, 16 bytes long.
 Data: <hh9&#143;`           > 68 68 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002608F395CB0, 16 bytes long.
 Data: <@h9&#143;`           > 40 68 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002608F391300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002608F396020, 16 bytes long.
 Data: < h9&#143;`           > 18 68 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002608F395940, 16 bytes long.
 Data: <&#240;g9&#143;`           > F0 67 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002608F395FD0, 16 bytes long.
 Data: <&#200;g9&#143;`           > C8 67 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002608F395850, 16 bytes long.
 Data: <&#160;g9&#143;`           > A0 67 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002608F394F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002608F395EE0, 16 bytes long.
 Data: <&#184;&#253;7&#143;`           > B8 FD 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002608F391120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002608F395DA0, 16 bytes long.
 Data: < &#253;7&#143;`           > 90 FD 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002608F395E90, 16 bytes long.
 Data: <h&#253;7&#143;`           > 68 FD 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002608F395C60, 16 bytes long.
 Data: <@&#253;7&#143;`           > 40 FD 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002608F395F80, 16 bytes long.
 Data: < &#253;7&#143;`           > 18 FD 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002608F395C10, 16 bytes long.
 Data: <&#240;&#252;7&#143;`           > F0 FC 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002608F395760, 16 bytes long.
 Data: <&#200;&#252;7&#143;`           > C8 FC 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002608F3912A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002608F395B70, 16 bytes long.
 Data: <&#160;&#252;7&#143;`           > A0 FC 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002608F37FCA0, 320 bytes long.
 Data: <p[9&#143;`   &#160; 9&#143;`   > 70 5B 39 8F 60 02 00 00 A0 12 39 8F 60 02 00 00 
{277} normal block at 0x000002608F3961B0, 16 bytes long.
 Data: < g9&#143;`           > 80 67 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002608F395BC0, 16 bytes long.
 Data: <Xg9&#143;`           > 58 67 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002608F391060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002608F395A80, 16 bytes long.
 Data: <0g9&#143;`           > 30 67 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002608F3918A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002608F395AD0, 16 bytes long.
 Data: <xf9&#143;`           > 78 66 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002608F395F30, 16 bytes long.
 Data: <Pf9&#143;`           > 50 66 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002608F395A30, 16 bytes long.
 Data: <(f9&#143;`           > 28 66 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002608F395710, 16 bytes long.
 Data: < f9&#143;`           > 00 66 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002608F3958F0, 16 bytes long.
 Data: <&#216;e9&#143;`           > D8 65 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002608F395E40, 16 bytes long.
 Data: <&#176;e9&#143;`           > B0 65 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002608F3964D0, 16 bytes long.
 Data: < P9&#143;`           > 80 50 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002608F395080, 40 bytes long.
 Data: <&#208;d9&#143;`    &#182; &#145;`   > D0 64 39 8F 60 02 00 00 80 B6 02 91 60 02 00 00 
{263} normal block at 0x000002608F3958A0, 16 bytes long.
 Data: < e9&#143;`           > 90 65 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002608F395800, 16 bytes long.
 Data: <he9&#143;`           > 68 65 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002608F391840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002608F3962A0, 16 bytes long.
 Data: <@e9&#143;`           > 40 65 39 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002608F396540, 992 bytes long.
 Data: <&#160;b9&#143;`   @ 9&#143;`   > A0 62 39 8F 60 02 00 00 40 18 39 8F 60 02 00 00 
{95} normal block at 0x000002608F390FA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002608F38DEF0, 16 bytes long.
 Data: < &#215;7&#143;`           > 10 D7 37 8F 60 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002608F37D710, 40 bytes long.
 Data: <&#240;&#222;8&#143;`   &#160; 9&#143;`   > F0 DE 38 8F 60 02 00 00 A0 0F 39 8F 60 02 00 00 
{72} normal block at 0x000002608F38D4A0, 16 bytes long.
 Data: < &#234;&#236;&#183;&#247;           > 80 EA EC B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002608F38DE00, 16 bytes long.
 Data: <@&#233;&#236;&#183;&#247;           > 40 E9 EC B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002608F38DAE0, 16 bytes long.
 Data: <&#248;W&#233;&#183;&#247;           > F8 57 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002608F38DB30, 16 bytes long.
 Data: <&#216;W&#233;&#183;&#247;           > D8 57 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002608F38D6D0, 16 bytes long.
 Data: <P &#233;&#183;&#247;           > 50 04 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002608F38DA40, 16 bytes long.
 Data: <0 &#233;&#183;&#247;           > 30 04 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002608F38D450, 16 bytes long.
 Data: <&#224; &#233;&#183;&#247;           > E0 02 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002608F38D270, 16 bytes long.
 Data: <  &#233;&#183;&#247;           > 10 04 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002608F38E120, 16 bytes long.
 Data: <p &#233;&#183;&#247;           > 70 04 E9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002608F38D720, 16 bytes long.
 Data: < &#192;&#231;&#183;&#247;           > 18 C0 E7 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra