Task 38623301

Name p38_2_A17_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND8558_0
Workunit 31573934
Created 21 Apr 2026, 10:00:46 UTC
Sent 21 Apr 2026, 10:00:53 UTC
Report deadline 26 Apr 2026, 10:00:53 UTC
Received 21 Apr 2026, 18:34:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 53 min 50 sec
CPU time 4 hours 53 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 242.04 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:41:38 (1800): wrapper (7.9.26016): starting
06:41:38 (1800): 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
06:41:40 (1800): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:41:40 (1800): 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
11:30:24 (1800): C:/Windows/system32/cmd.exe exited; CPU time 17630.171875
11:30:24 (1800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 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: 227426839 bytes.
Dumping objects ->
{3835322} normal block at 0x0000026F51EAC830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000026F51EAD0F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000026F51EAC750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000026F501252B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000026F50125160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000026F51EF49C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000026F51F55240, 155 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) : {3835233} normal block at 0x0000026F5011DFD0, 8 bytes long.
 Data: <  ePo   > 00 00 65 50 6F 02 00 00 
{3834585} normal block at 0x0000026F51F556A0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000026F5011DBC0, 8 bytes long.
 Data: < &#215; Po   > 00 D7 10 50 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026F50110850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026F50111C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000026F50126290, 16 bytes long.
 Data: <xk Po           > 78 6B 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F501264C0, 16 bytes long.
 Data: <Pk Po           > 50 6B 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026F50120C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000026F50126240, 16 bytes long.
 Data: <(k Po           > 28 6B 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F50125BB0, 16 bytes long.
 Data: < k Po           > 00 6B 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026F50125AC0, 16 bytes long.
 Data: <&#216;j Po           > D8 6A 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F501263D0, 16 bytes long.
 Data: <&#176;j Po           > B0 6A 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F501254E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000026F50125FC0, 16 bytes long.
 Data: <(&#242; Po           > 28 F2 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F50121710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000026F50126740, 16 bytes long.
 Data: < &#242; Po           > 00 F2 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F50125DE0, 16 bytes long.
 Data: <&#216;&#241; Po           > D8 F1 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026F50126560, 16 bytes long.
 Data: <&#176;&#241; Po           > B0 F1 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F50125ED0, 16 bytes long.
 Data: < &#241; Po           > 88 F1 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F50126600, 16 bytes long.
 Data: <`&#241; Po           > 60 F1 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F50125A20, 16 bytes long.
 Data: <8&#241; Po           > 38 F1 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F50121470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000026F501259D0, 16 bytes long.
 Data: < &#241; Po           > 10 F1 10 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F5010F110, 320 bytes long.
 Data: <&#208;Y Po   p  Po   > D0 59 12 50 6F 02 00 00 70 14 12 50 6F 02 00 00 
{276} normal block at 0x0000026F50125B60, 16 bytes long.
 Data: < j Po           > 90 6A 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F50125B10, 16 bytes long.
 Data: <hj Po           > 68 6A 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026F50121170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000026F501266A0, 16 bytes long.
 Data: <@j Po           > 40 6A 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F501216B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026F50125890, 16 bytes long.
 Data: < i Po           > 88 69 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F50125F70, 16 bytes long.
 Data: <`i Po           > 60 69 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F50126010, 16 bytes long.
 Data: <8i Po           > 38 69 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F50125A70, 16 bytes long.
 Data: < i Po           > 10 69 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F50125E80, 16 bytes long.
 Data: <&#232;h Po           > E8 68 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F501266F0, 16 bytes long.
 Data: <&#192;h Po           > C0 68 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F501261F0, 16 bytes long.
 Data: <&#160;V Po           > A0 56 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026F501256A0, 40 bytes long.
 Data: <&#240;a Po   &#192;I&#239;Qo   > F0 61 12 50 6F 02 00 00 C0 49 EF 51 6F 02 00 00 
{262} normal block at 0x0000026F50125F20, 16 bytes long.
 Data: <&#160;h Po           > A0 68 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F50126380, 16 bytes long.
 Data: <xh Po           > 78 68 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026F50120DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000026F501258E0, 16 bytes long.
 Data: <Ph Po           > 50 68 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F50126850, 992 bytes long.
 Data: <&#224;X Po   &#176;  Po   > E0 58 12 50 6F 02 00 00 B0 0D 12 50 6F 02 00 00 
{94} normal block at 0x0000026F50121830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000026F5011D4E0, 16 bytes long.
 Data: <@R Po           > 40 52 12 50 6F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026F50125240, 40 bytes long.
 Data: <&#224;&#212; Po   0  Po   > E0 D4 11 50 6F 02 00 00 30 18 12 50 6F 02 00 00 
{71} normal block at 0x0000026F5011D800, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026F5011DA80, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026F5011DD00, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F5011DAD0, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F5011DE90, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F5011D620, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F5011D170, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F5011D5D0, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F5011D490, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F5011D2B0, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra