Task 38612619

Name tnks2_A07_A03_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND9622_1
Workunit 31565203
Created 16 Apr 2026, 9:35:22 UTC
Sent 16 Apr 2026, 9:35:34 UTC
Report deadline 21 Apr 2026, 9:35:34 UTC
Received 17 Apr 2026, 7:08:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618567
Run time 4 hours 58 min 52 sec
CPU time 4 hours 58 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,192.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.53 MB
Peak swap size 5.05 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:43:40 (16148): wrapper (7.9.26016): starting
18:43:40 (16148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
18:43:41 (16148): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:41 (16148): 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
23:40:48 (16148): C:/Windows/system32/cmd.exe exited; CPU time 17932.562500
23:40:48 (16148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 242646409 bytes.
Dumping objects ->
{3835230} normal block at 0x000001AE6FDC5710, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001AE6FDC5A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001AE6FDC5FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001AE6FDC6270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001AE6FDC5F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001AE7191AF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001AE71A04FF0, 140 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) : {3835141} normal block at 0x000001AE6FD97C40, 8 bytes long.
 Data: <  &#130;q&#174;   > 00 00 82 71 AE 01 00 00 
{3834538} normal block at 0x000001AE71A04490, 140 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 0x000001AE6FD97420, 8 bytes long.
 Data: <@ &#160;q&#174;   > 40 99 A0 71 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AE6FDA1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AE6FD86130, 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 0x000001AE6FDA2E90, 16 bytes long.
 Data: <H5&#218;o&#174;           > 48 35 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AE6FDA2710, 16 bytes long.
 Data: < 5&#218;o&#174;           > 20 35 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AE6FD9C220, 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 0x000001AE6FDA2E40, 16 bytes long.
 Data: <&#248;4&#218;o&#174;           > F8 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AE6FDA2F80, 16 bytes long.
 Data: <&#208;4&#218;o&#174;           > D0 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AE6FDA2DF0, 16 bytes long.
 Data: <&#168;4&#218;o&#174;           > A8 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AE6FDA2670, 16 bytes long.
 Data: < 4&#218;o&#174;           > 80 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AE6FD9DFE0, 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 0x000001AE6FDA2D50, 16 bytes long.
 Data: <&#248;&#200;&#216;o&#174;           > F8 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AE6FD9C400, 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 0x000001AE6FDA2D00, 16 bytes long.
 Data: <&#208;&#200;&#216;o&#174;           > D0 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AE6FDA2620, 16 bytes long.
 Data: <&#168;&#200;&#216;o&#174;           > A8 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AE6FDA2F30, 16 bytes long.
 Data: < &#200;&#216;o&#174;           > 80 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AE6FDA2C60, 16 bytes long.
 Data: <X&#200;&#216;o&#174;           > 58 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AE6FDA2BC0, 16 bytes long.
 Data: <0&#200;&#216;o&#174;           > 30 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AE6FDA2DA0, 16 bytes long.
 Data: < &#200;&#216;o&#174;           > 08 C8 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AE6FD9C1C0, 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 0x000001AE6FDA2A80, 16 bytes long.
 Data: <&#224;&#199;&#216;o&#174;           > E0 C7 D8 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AE6FD8C7E0, 320 bytes long.
 Data: < *&#218;o&#174;   &#192;&#193;&#217;o&#174;   > 80 2A DA 6F AE 01 00 00 C0 C1 D9 6F AE 01 00 00 
{272} normal block at 0x000001AE6FDA31B0, 16 bytes long.
 Data: <`4&#218;o&#174;           > 60 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AE6FDA2850, 16 bytes long.
 Data: <84&#218;o&#174;           > 38 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AE6FD9C520, 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 0x000001AE6FDA2EE0, 16 bytes long.
 Data: < 4&#218;o&#174;           > 10 34 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AE6FD9C7C0, 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 0x000001AE6FDA2CB0, 16 bytes long.
 Data: <X3&#218;o&#174;           > 58 33 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AE6FDA2B70, 16 bytes long.
 Data: <03&#218;o&#174;           > 30 33 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AE6FDA2800, 16 bytes long.
 Data: < 3&#218;o&#174;           > 08 33 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AE6FDA2A30, 16 bytes long.
 Data: <&#224;2&#218;o&#174;           > E0 32 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AE6FDA30C0, 16 bytes long.
 Data: <&#184;2&#218;o&#174;           > B8 32 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AE6FDA29E0, 16 bytes long.
 Data: < 2&#218;o&#174;           > 90 32 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AE6FDA2AD0, 16 bytes long.
 Data: < &#219;&#217;o&#174;           > 10 DB D9 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AE6FD9DB10, 40 bytes long.
 Data: <&#208;*&#218;o&#174;    &#175;&#145;q&#174;   > D0 2A DA 6F AE 01 00 00 90 AF 91 71 AE 01 00 00 
{258} normal block at 0x000001AE6FDA2580, 16 bytes long.
 Data: <p2&#218;o&#174;           > 70 32 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AE6FDA2530, 16 bytes long.
 Data: <H2&#218;o&#174;           > 48 32 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AE6FD9C160, 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 0x000001AE6FDA27B0, 16 bytes long.
 Data: < 2&#218;o&#174;           > 20 32 DA 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AE6FDA3220, 992 bytes long.
 Data: <&#176;'&#218;o&#174;   `&#193;&#217;o&#174;   > B0 27 DA 6F AE 01 00 00 60 C1 D9 6F AE 01 00 00 
{90} normal block at 0x000001AE6FD9C9A0, 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 0x000001AE6FD97560, 16 bytes long.
 Data: < &#222;&#217;o&#174;           > 20 DE D9 6F AE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001AE6FD9DE20, 40 bytes long.
 Data: <`u&#217;o&#174;   &#160;&#201;&#217;o&#174;   > 60 75 D9 6F AE 01 00 00 A0 C9 D9 6F AE 01 00 00 
{67} normal block at 0x000001AE6FD97D30, 16 bytes long.
 Data: < &#234;&#195;&#242;&#247;           > 80 EA C3 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AE6FD973D0, 16 bytes long.
 Data: <@&#233;&#195;&#242;&#247;           > 40 E9 C3 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AE6FD97880, 16 bytes long.
 Data: <&#248;W&#192;&#242;&#247;           > F8 57 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE6FD97510, 16 bytes long.
 Data: <&#216;W&#192;&#242;&#247;           > D8 57 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE6FD97E70, 16 bytes long.
 Data: <P &#192;&#242;&#247;           > 50 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE6FD977E0, 16 bytes long.
 Data: <0 &#192;&#242;&#247;           > 30 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AE6FD971A0, 16 bytes long.
 Data: <&#224; &#192;&#242;&#247;           > E0 02 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AE6FD98050, 16 bytes long.
 Data: <  &#192;&#242;&#247;           > 10 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AE6FD97790, 16 bytes long.
 Data: <p &#192;&#242;&#247;           > 70 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AE6FD972E0, 16 bytes long.
 Data: < &#192;&#190;&#242;&#247;           > 18 C0 BE F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra