Task 38608325

Name tnks2_A02_A26_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND7322_0
Workunit 31561706
Created 14 Apr 2026, 15:35:23 UTC
Sent 14 Apr 2026, 15:44:50 UTC
Report deadline 19 Apr 2026, 15:44:50 UTC
Received 18 Apr 2026, 2:23:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 10 hours 10 min 48 sec
CPU time 9 hours 33 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 588.93 MB
Peak swap size 11.15 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:13:04 (2700): wrapper (7.9.26016): starting
18:13:04 (2700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
18:13:05 (2700): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:13:05 (2700): 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\1\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\1\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
04:22:43 (2700): C:/Windows/system32/cmd.exe exited; CPU time 34409.562500
04:22:43 (2700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 500033111 bytes.
Dumping objects ->
{3835468} normal block at 0x0000023140624D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x0000023140624460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000002313E7A05D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000002313E7A0950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000002313E7A08E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x00000231405CB1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x00000231404F06B0, 180 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) : {3835379} normal block at 0x000002313E79DBC0, 8 bytes long.
 Data: <  &#209;>1   > 00 00 D1 3E 31 02 00 00 
{3834661} normal block at 0x00000231404F04D0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002313E79DB70, 8 bytes long.
 Data: <&#160;Qe@1   > A0 51 65 40 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002313E790A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002313E791F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002313E7A6100, 16 bytes long.
 Data: < gz>1           > 18 67 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002313E7A5B60, 16 bytes long.
 Data: <&#240;fz>1           > F0 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002313E7A1560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002313E7A6060, 16 bytes long.
 Data: <&#200;fz>1           > C8 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002313E7A5F20, 16 bytes long.
 Data: <&#160;fz>1           > A0 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002313E7A5FC0, 16 bytes long.
 Data: <xfz>1           > 78 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002313E7A62E0, 16 bytes long.
 Data: <Pfz>1           > 50 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002313E7A0250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002313E7A5ED0, 16 bytes long.
 Data: <8*y>1           > 38 2A 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002313E7A0C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002313E7A5E30, 16 bytes long.
 Data: < *y>1           > 10 2A 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002313E7A5A70, 16 bytes long.
 Data: <&#232;)y>1           > E8 29 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002313E7A6240, 16 bytes long.
 Data: <&#192;)y>1           > C0 29 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002313E7A5DE0, 16 bytes long.
 Data: < )y>1           > 98 29 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002313E7A57A0, 16 bytes long.
 Data: <p)y>1           > 70 29 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002313E7A6380, 16 bytes long.
 Data: <H)y>1           > 48 29 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002313E7A1920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002313E7A5980, 16 bytes long.
 Data: < )y>1           > 20 29 79 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002313E792920, 320 bytes long.
 Data: < Yz>1     z>1   > 80 59 7A 3E 31 02 00 00 20 19 7A 3E 31 02 00 00 
{275} normal block at 0x000002313E7A56B0, 16 bytes long.
 Data: <0fz>1           > 30 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002313E7A5750, 16 bytes long.
 Data: < fz>1           > 08 66 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002313E7A0C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002313E7A5B10, 16 bytes long.
 Data: <&#224;ez>1           > E0 65 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002313E7A11A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002313E7A5CF0, 16 bytes long.
 Data: <(ez>1           > 28 65 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002313E7A5CA0, 16 bytes long.
 Data: < ez>1           > 00 65 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002313E7A5AC0, 16 bytes long.
 Data: <&#216;dz>1           > D8 64 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002313E7A5E80, 16 bytes long.
 Data: <&#176;dz>1           > B0 64 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002313E7A5A20, 16 bytes long.
 Data: < dz>1           > 88 64 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002313E7A5BB0, 16 bytes long.
 Data: <`dz>1           > 60 64 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002313E7A5F70, 16 bytes long.
 Data: <  z>1           > 10 04 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002313E7A0410, 40 bytes long.
 Data: <p_z>1   &#192;&#177;\@1   > 70 5F 7A 3E 31 02 00 00 C0 B1 5C 40 31 02 00 00 
{261} normal block at 0x000002313E7A5C00, 16 bytes long.
 Data: <@dz>1           > 40 64 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002313E7A5890, 16 bytes long.
 Data: < dz>1           > 18 64 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002313E7A0AE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002313E7A59D0, 16 bytes long.
 Data: <&#240;cz>1           > F0 63 7A 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002313E7A63F0, 992 bytes long.
 Data: <&#208;Yz>1   &#224; z>1   > D0 59 7A 3E 31 02 00 00 E0 0A 7A 3E 31 02 00 00 
{93} normal block at 0x000002313E7A0D80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002313E79DD50, 16 bytes long.
 Data: <@&#211;x>1           > 40 D3 78 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002313E78D340, 40 bytes long.
 Data: <P&#221;y>1     z>1   > 50 DD 79 3E 31 02 00 00 80 0D 7A 3E 31 02 00 00 
{70} normal block at 0x000002313E79DE90, 16 bytes long.
 Data: < &#234;&#175;&#172;&#247;           > 80 EA AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002313E79DCB0, 16 bytes long.
 Data: <@&#233;&#175;&#172;&#247;           > 40 E9 AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002313E79D210, 16 bytes long.
 Data: <&#248;W&#172;&#172;&#247;           > F8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002313E79D7B0, 16 bytes long.
 Data: <&#216;W&#172;&#172;&#247;           > D8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002313E79DDA0, 16 bytes long.
 Data: <P &#172;&#172;&#247;           > 50 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002313E79D710, 16 bytes long.
 Data: <0 &#172;&#172;&#247;           > 30 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002313E79DB20, 16 bytes long.
 Data: <&#224; &#172;&#172;&#247;           > E0 02 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002313E79DD00, 16 bytes long.
 Data: <  &#172;&#172;&#247;           > 10 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002313E79DA30, 16 bytes long.
 Data: <p &#172;&#172;&#247;           > 70 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002313E79DC60, 16 bytes long.
 Data: < &#192;&#170;&#172;&#247;           > 18 C0 AA AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra