Task 38625135

Name cdk8_A16_A08_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND6686_1
Workunit 31575240
Created 23 Apr 2026, 9:24:22 UTC
Sent 23 Apr 2026, 9:24:28 UTC
Report deadline 28 Apr 2026, 9:24:28 UTC
Received 24 Apr 2026, 4:13:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 13 hours 11 min 56 sec
CPU time 12 hours 50 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 877.67 MB
Peak swap size 2.55 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
11:02:57 (16044): wrapper (7.9.26016): starting
11:02:57 (16044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
11:02:59 (16044): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:02:59 (16044): 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
00:13:17 (16044): C:/Windows/system32/cmd.exe exited; CPU time 46241.906250
00:13:17 (16044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 605976057 bytes.
Dumping objects ->
{3835302} normal block at 0x0000025CA57F0EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000025CA57F0FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000025CA57F11F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000025CA57F0BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000025CA57F1030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000025CA592C750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000025CA598E0A0, 102 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) : {3835213} normal block at 0x0000025CA3E78170, 8 bytes long.
 Data: <   &#165;\   > 00 00 80 A5 5C 02 00 00 
{3834564} normal block at 0x0000025CA598D4F0, 102 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 0x0000025CA3E77A90, 8 bytes long.
 Data: <  &#161;&#165;\   > 80 90 A1 A5 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025CA3E817D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025CA3E66050, 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 0x0000025CA3E83170, 16 bytes long.
 Data: < >&#232;&#163;\           > 08 3E E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025CA3E835D0, 16 bytes long.
 Data: <&#224;=&#232;&#163;\           > E0 3D E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CA3E7CE90, 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 0x0000025CA3E82D10, 16 bytes long.
 Data: <&#184;=&#232;&#163;\           > B8 3D E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CA3E82CC0, 16 bytes long.
 Data: < =&#232;&#163;\           > 90 3D E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025CA3E829F0, 16 bytes long.
 Data: <h=&#232;&#163;\           > 68 3D E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025CA3E83120, 16 bytes long.
 Data: <@=&#232;&#163;\           > 40 3D E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025CA3E7E4A0, 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 0x0000025CA3E83080, 16 bytes long.
 Data: <H&#200;&#230;&#163;\           > 48 C8 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025CA3E7CC50, 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 0x0000025CA3E82EF0, 16 bytes long.
 Data: < &#200;&#230;&#163;\           > 20 C8 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025CA3E833A0, 16 bytes long.
 Data: <&#248;&#199;&#230;&#163;\           > F8 C7 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025CA3E82E00, 16 bytes long.
 Data: <&#208;&#199;&#230;&#163;\           > D0 C7 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025CA3E83350, 16 bytes long.
 Data: <&#168;&#199;&#230;&#163;\           > A8 C7 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025CA3E82C70, 16 bytes long.
 Data: < &#199;&#230;&#163;\           > 80 C7 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CA3E82BD0, 16 bytes long.
 Data: <X&#199;&#230;&#163;\           > 58 C7 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025CA3E7D0D0, 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 0x0000025CA3E82720, 16 bytes long.
 Data: <0&#199;&#230;&#163;\           > 30 C7 E6 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025CA3E6C730, 320 bytes long.
 Data: < '&#232;&#163;\   &#208;&#208;&#231;&#163;\   > 20 27 E8 A3 5C 02 00 00 D0 D0 E7 A3 5C 02 00 00 
{272} normal block at 0x0000025CA3E82B80, 16 bytes long.
 Data: < =&#232;&#163;\           > 20 3D E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025CA3E83580, 16 bytes long.
 Data: <&#248;<&#232;&#163;\           > F8 3C E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025CA3E7CBF0, 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 0x0000025CA3E82C20, 16 bytes long.
 Data: <&#208;<&#232;&#163;\           > D0 3C E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025CA3E7CE30, 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 0x0000025CA3E82900, 16 bytes long.
 Data: < <&#232;&#163;\           > 18 3C E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025CA3E83030, 16 bytes long.
 Data: <&#240;;&#232;&#163;\           > F0 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025CA3E82D60, 16 bytes long.
 Data: <&#200;;&#232;&#163;\           > C8 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025CA3E82FE0, 16 bytes long.
 Data: <&#160;;&#232;&#163;\           > A0 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025CA3E83670, 16 bytes long.
 Data: <x;&#232;&#163;\           > 78 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025CA3E82EA0, 16 bytes long.
 Data: <P;&#232;&#163;\           > 50 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025CA3E829A0, 16 bytes long.
 Data: <`&#230;&#231;&#163;\           > 60 E6 E7 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025CA3E7E660, 40 bytes long.
 Data: <&#160;)&#232;&#163;\   P&#199;&#146;&#165;\   > A0 29 E8 A3 5C 02 00 00 50 C7 92 A5 5C 02 00 00 
{258} normal block at 0x0000025CA3E83300, 16 bytes long.
 Data: <0;&#232;&#163;\           > 30 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025CA3E82B30, 16 bytes long.
 Data: < ;&#232;&#163;\           > 08 3B E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025CA3E7CA10, 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 0x0000025CA3E82950, 16 bytes long.
 Data: <&#224;:&#232;&#163;\           > E0 3A E8 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025CA3E83AE0, 992 bytes long.
 Data: <P)&#232;&#163;\    &#202;&#231;&#163;\   > 50 29 E8 A3 5C 02 00 00 10 CA E7 A3 5C 02 00 00 
{90} normal block at 0x0000025CA3E7CD10, 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 0x0000025CA3E78760, 16 bytes long.
 Data: < &#229;&#231;&#163;\           > 10 E5 E7 A3 5C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025CA3E7E510, 40 bytes long.
 Data: <`&#135;&#231;&#163;\    &#205;&#231;&#163;\   > 60 87 E7 A3 5C 02 00 00 10 CD E7 A3 5C 02 00 00 
{67} normal block at 0x0000025CA3E779F0, 16 bytes long.
 Data: < &#234;&#150; &#247;           > 80 EA 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025CA3E785D0, 16 bytes long.
 Data: <@&#233;&#150; &#247;           > 40 E9 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025CA3E782B0, 16 bytes long.
 Data: <&#248;W&#147; &#247;           > F8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025CA3E77BD0, 16 bytes long.
 Data: <&#216;W&#147; &#247;           > D8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025CA3E77B30, 16 bytes long.
 Data: <P &#147; &#247;           > 50 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025CA3E77F90, 16 bytes long.
 Data: <0 &#147; &#247;           > 30 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025CA3E77CC0, 16 bytes long.
 Data: <&#224; &#147; &#247;           > E0 02 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025CA3E78710, 16 bytes long.
 Data: <  &#147; &#247;           > 10 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025CA3E78580, 16 bytes long.
 Data: <p &#147; &#247;           > 70 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025CA3E77F40, 16 bytes long.
 Data: < &#192;&#145; &#247;           > 18 C0 91 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra