Task 38610739

Name tnks2_A02_A18_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND2042_0
Workunit 31563586
Created 15 Apr 2026, 12:38:49 UTC
Sent 15 Apr 2026, 12:38:56 UTC
Report deadline 20 Apr 2026, 12:38:56 UTC
Received 16 Apr 2026, 1:57:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 5 hours 28 min
CPU time 4 hours 52 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.39 MB
Peak swap size 12.69 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:15:46 (9252): wrapper (7.9.26016): starting
15:15:46 (9252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
15:15:47 (9252): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:15:47 (9252): 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
20:43:03 (9252): C:/Windows/system32/cmd.exe exited; CPU time 17570.390625
20:43:03 (9252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 234196901 bytes.
Dumping objects ->
{3835568} normal block at 0x000001D4443230C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001D444322DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001D4443231A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001D444322D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001D444323050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001D4460D88C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001D444349FD0, 235 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) : {3835479} normal block at 0x000001D44431CE70, 8 bytes long.
 Data: <  rD&#212;   > 00 00 72 44 D4 01 00 00 
{3834703} normal block at 0x000001D44430B620, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D44431CE20, 8 bytes long.
 Data: <&#208;&#212;0D&#212;   > D0 D4 30 44 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D444310DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D444311D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D444324700, 16 bytes long.
 Data: <&#216;O2D&#212;           > D8 4F 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D444324430, 16 bytes long.
 Data: <&#176;O2D&#212;           > B0 4F 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D444320BC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D444324840, 16 bytes long.
 Data: < O2D&#212;           > 88 4F 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D444323FD0, 16 bytes long.
 Data: <`O2D&#212;           > 60 4F 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D444324520, 16 bytes long.
 Data: <8O2D&#212;           > 38 4F 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D444323BC0, 16 bytes long.
 Data: < O2D&#212;           > 10 4F 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D44430C470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D4443242A0, 16 bytes long.
 Data: <X&#240;0D&#212;           > 58 F0 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D444320DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D444323B70, 16 bytes long.
 Data: <0&#240;0D&#212;           > 30 F0 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D444324390, 16 bytes long.
 Data: < &#240;0D&#212;           > 08 F0 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D444323A80, 16 bytes long.
 Data: <&#224;&#239;0D&#212;           > E0 EF 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D444324250, 16 bytes long.
 Data: <&#184;&#239;0D&#212;           > B8 EF 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4443240C0, 16 bytes long.
 Data: < &#239;0D&#212;           > 90 EF 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D444324340, 16 bytes long.
 Data: <h&#239;0D&#212;           > 68 EF 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D444320680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D444324020, 16 bytes long.
 Data: <@&#239;0D&#212;           > 40 EF 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D44430EF40, 320 bytes long.
 Data: < @2D&#212;     2D&#212;   > 20 40 32 44 D4 01 00 00 80 06 32 44 D4 01 00 00 
{273} normal block at 0x000001D444323E90, 16 bytes long.
 Data: <&#240;N2D&#212;           > F0 4E 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D444323E40, 16 bytes long.
 Data: <&#200;N2D&#212;           > C8 4E 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D444320A40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D444323A30, 16 bytes long.
 Data: <&#160;N2D&#212;           > A0 4E 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D444320F20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D444323B20, 16 bytes long.
 Data: <&#232;M2D&#212;           > E8 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4443244D0, 16 bytes long.
 Data: <&#192;M2D&#212;           > C0 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4443243E0, 16 bytes long.
 Data: < M2D&#212;           > 98 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D444323C10, 16 bytes long.
 Data: <pM2D&#212;           > 70 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4443242F0, 16 bytes long.
 Data: <HM2D&#212;           > 48 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D4443241B0, 16 bytes long.
 Data: < M2D&#212;           > 20 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D444324070, 16 bytes long.
 Data: < &#225;0D&#212;           > 20 E1 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D44430E120, 40 bytes long.
 Data: <p@2D&#212;   &#192;  F&#212;   > 70 40 32 44 D4 01 00 00 C0 88 0D 46 D4 01 00 00 
{259} normal block at 0x000001D444324200, 16 bytes long.
 Data: < M2D&#212;           > 00 4D 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D444323DA0, 16 bytes long.
 Data: <&#216;L2D&#212;           > D8 4C 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D4443210A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D444323940, 16 bytes long.
 Data: <&#176;L2D&#212;           > B0 4C 32 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D444324CB0, 992 bytes long.
 Data: <@92D&#212;   &#160; 2D&#212;   > 40 39 32 44 D4 01 00 00 A0 10 32 44 D4 01 00 00 
{91} normal block at 0x000001D444320F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D44431DCD0, 16 bytes long.
 Data: < &#174;0D&#212;           > 80 AE 30 44 D4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D44430AE80, 40 bytes long.
 Data: <&#208;&#220;1D&#212;     2D&#212;   > D0 DC 31 44 D4 01 00 00 80 0F 32 44 D4 01 00 00 
{68} normal block at 0x000001D44431DC80, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D44431D460, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D44431D910, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D44431DD20, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D44431D320, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D44431D550, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D44431D050, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D44431D410, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D44431CF10, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D44431D3C0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra