Task 38644344

Name cdk8_A13_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND1016_1
Workunit 31589877
Created 8 May 2026, 13:37:04 UTC
Sent 8 May 2026, 13:37:10 UTC
Report deadline 13 May 2026, 13:37:10 UTC
Received 9 May 2026, 3:36:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 6 hours 20 min
CPU time 6 hours 20 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,990.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 982.54 MB
Peak swap size 10.29 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:22:15 (5356): wrapper (7.9.26016): starting
23:22:15 (5356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A01_0.pdb
QB_A13_A01_0.xml
QB_A13_A01.inpcrd
QB_A13_A01_input.yaml
QB_A13_A01.pdb
QB_A13_A01.prmtop
QB_A13_A01_sys.xml
run.bat
run.sh
23:22:17 (5356): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:17 (5356): 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\2\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\2\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
05:36:30 (5356): C:/Windows/system32/cmd.exe exited; CPU time 22800.875000
05:36:30 (5356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 355433857 bytes.
Dumping objects ->
{3835530} normal block at 0x000001EDD92F3480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x000001EDD92F3B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001EDD92F3D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835497} normal block at 0x000001EDD92F38E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x000001EDD7480420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835455} normal block at 0x000001EDD9294CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835442} normal block at 0x000001EDD747D1D0, 8 bytes long.
 Data: <  E&#215;&#237;   > 00 00 45 D7 ED 01 00 00 
{3833967} normal block at 0x000001EDD747DFE0, 8 bytes long.
 Data: <`I2&#217;&#237;   > 60 49 32 D9 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EDD7470E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EDD74723C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001EDD7485B30, 16 bytes long.
 Data: <8gH&#215;&#237;           > 38 67 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EDD7485540, 16 bytes long.
 Data: < gH&#215;&#237;           > 10 67 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EDD7480F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001EDD7485B80, 16 bytes long.
 Data: <&#232;fH&#215;&#237;           > E8 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EDD7485C20, 16 bytes long.
 Data: <&#192;fH&#215;&#237;           > C0 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EDD74859F0, 16 bytes long.
 Data: < fH&#215;&#237;           > 98 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EDD74862B0, 16 bytes long.
 Data: <pfH&#215;&#237;           > 70 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EDD74808F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001EDD7485BD0, 16 bytes long.
 Data: <x&#243;F&#215;&#237;           > 78 F3 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EDD7481340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001EDD7486260, 16 bytes long.
 Data: <P&#243;F&#215;&#237;           > 50 F3 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EDD7485AE0, 16 bytes long.
 Data: <(&#243;F&#215;&#237;           > 28 F3 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EDD7486120, 16 bytes long.
 Data: < &#243;F&#215;&#237;           > 00 F3 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EDD74860D0, 16 bytes long.
 Data: <&#216;&#242;F&#215;&#237;           > D8 F2 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EDD7485A90, 16 bytes long.
 Data: <&#176;&#242;F&#215;&#237;           > B0 F2 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EDD7485900, 16 bytes long.
 Data: < &#242;F&#215;&#237;           > 88 F2 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EDD7480B60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001EDD7485630, 16 bytes long.
 Data: <`&#242;F&#215;&#237;           > 60 F2 46 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EDD746F260, 320 bytes long.
 Data: <0VH&#215;&#237;   ` H&#215;&#237;   > 30 56 48 D7 ED 01 00 00 60 0B 48 D7 ED 01 00 00 
{279} normal block at 0x000001EDD7486080, 16 bytes long.
 Data: <PfH&#215;&#237;           > 50 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EDD7485FE0, 16 bytes long.
 Data: <(fH&#215;&#237;           > 28 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EDD74814C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001EDD7485F40, 16 bytes long.
 Data: < fH&#215;&#237;           > 00 66 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EDD74819A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001EDD74861C0, 16 bytes long.
 Data: <HeH&#215;&#237;           > 48 65 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EDD7485EF0, 16 bytes long.
 Data: < eH&#215;&#237;           > 20 65 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EDD7485860, 16 bytes long.
 Data: <&#248;dH&#215;&#237;           > F8 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EDD74859A0, 16 bytes long.
 Data: <&#208;dH&#215;&#237;           > D0 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EDD7485720, 16 bytes long.
 Data: <&#168;dH&#215;&#237;           > A8 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EDD7485E50, 16 bytes long.
 Data: < dH&#215;&#237;           > 80 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EDD7486030, 16 bytes long.
 Data: <&#224; H&#215;&#237;           > E0 05 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EDD74805E0, 40 bytes long.
 Data: <0`H&#215;&#237;   &#240;L)&#217;&#237;   > 30 60 48 D7 ED 01 00 00 F0 4C 29 D9 ED 01 00 00 
{265} normal block at 0x000001EDD7486210, 16 bytes long.
 Data: <`dH&#215;&#237;           > 60 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EDD7485950, 16 bytes long.
 Data: <8dH&#215;&#237;           > 38 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EDD74812E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001EDD74856D0, 16 bytes long.
 Data: < dH&#215;&#237;           > 10 64 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EDD7486410, 992 bytes long.
 Data: <&#208;VH&#215;&#237;   &#224; H&#215;&#237;   > D0 56 48 D7 ED 01 00 00 E0 12 48 D7 ED 01 00 00 
{97} normal block at 0x000001EDD7481280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001EDD747DF40, 16 bytes long.
 Data: <p H&#215;&#237;           > 70 05 48 D7 ED 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001EDD7480570, 40 bytes long.
 Data: <@&#223;G&#215;&#237;     H&#215;&#237;   > 40 DF 47 D7 ED 01 00 00 80 12 48 D7 ED 01 00 00 
{74} normal block at 0x000001EDD747D2C0, 16 bytes long.
 Data: < &#234;&#223;&#150;&#246;           > 80 EA DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EDD747D130, 16 bytes long.
 Data: <@&#233;&#223;&#150;&#246;           > 40 E9 DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EDD747D6D0, 16 bytes long.
 Data: <&#248;W&#220;&#150;&#246;           > F8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EDD747D220, 16 bytes long.
 Data: <&#216;W&#220;&#150;&#246;           > D8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EDD747D680, 16 bytes long.
 Data: <P &#220;&#150;&#246;           > 50 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EDD747DEA0, 16 bytes long.
 Data: <0 &#220;&#150;&#246;           > 30 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EDD747DA40, 16 bytes long.
 Data: <&#224; &#220;&#150;&#246;           > E0 02 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EDD747DF90, 16 bytes long.
 Data: <  &#220;&#150;&#246;           > 10 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EDD747D630, 16 bytes long.
 Data: <p &#220;&#150;&#246;           > 70 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EDD747D9F0, 16 bytes long.
 Data: < &#192;&#218;&#150;&#246;           > 18 C0 DA 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra