Task 38644483

Name cdk8_A16_A10_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND1493_0
Workunit 31590033
Created 8 May 2026, 18:28:34 UTC
Sent 8 May 2026, 18:28:38 UTC
Report deadline 13 May 2026, 18:28:38 UTC
Received 9 May 2026, 1:30:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648578
Run time 6 hours 50 min 56 sec
CPU time 6 hours 46 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,170.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 987.29 MB
Peak swap size 7.27 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:37:31 (19268): wrapper (7.9.26016): starting
20:37:31 (19268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
20:37:32 (19268): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:37:32 (19268): 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
03:27:41 (19268): C:/Windows/system32/cmd.exe exited; CPU time 24414.078125
03:27:41 (19268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
422 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: 342143148 bytes.
Dumping objects ->
{3835552} normal block at 0x0000011BBE72DA30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x0000011BBCA35660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000011BBCA355F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x0000011BBCA35430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000011BBCA35510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x0000011BBE779FA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000011BBCA22770, 83 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) : {3835463} normal block at 0x0000011BBCA2D960, 8 bytes long.
 Data: <  &#228;&#188;    > 00 00 E4 BC 1B 01 00 00 
{3834682} normal block at 0x0000011BBCA219F0, 83 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 0x0000011BBCA2DA50, 8 bytes long.
 Data: <&#240;8 &#190;    > F0 38 80 BE 1B 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000011BBCA20C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000011BBCA225C0, 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 0x0000011BBCA35D70, 16 bytes long.
 Data: <&#168;k&#163;&#188;            > A8 6B A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011BBCA35C30, 16 bytes long.
 Data: < k&#163;&#188;            > 80 6B A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011BBCA30C00, 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 0x0000011BBCA36180, 16 bytes long.
 Data: <Xk&#163;&#188;            > 58 6B A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011BBCA358C0, 16 bytes long.
 Data: <0k&#163;&#188;            > 30 6B A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011BBCA35FF0, 16 bytes long.
 Data: < k&#163;&#188;            > 08 6B A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011BBCA35CD0, 16 bytes long.
 Data: <&#224;j&#163;&#188;            > E0 6A A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011BBCA35200, 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 0x0000011BBCA35C80, 16 bytes long.
 Data: <&#168;&#242; &#188;            > A8 F2 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011BBCA313E0, 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 0x0000011BBCA35B40, 16 bytes long.
 Data: < &#242; &#188;            > 80 F2 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011BBCA36220, 16 bytes long.
 Data: <X&#242; &#188;            > 58 F2 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011BBCA35AF0, 16 bytes long.
 Data: <0&#242; &#188;            > 30 F2 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011BBCA36130, 16 bytes long.
 Data: < &#242; &#188;            > 08 F2 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011BBCA36720, 16 bytes long.
 Data: <&#224;&#241; &#188;            > E0 F1 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011BBCA366D0, 16 bytes long.
 Data: <&#184;&#241; &#188;            > B8 F1 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011BBCA31080, 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 0x0000011BBCA35BE0, 16 bytes long.
 Data: < &#241; &#188;            > 90 F1 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011BBCA1F190, 320 bytes long.
 Data: <&#224;[&#163;&#188;      &#163;&#188;    > E0 5B A3 BC 1B 01 00 00 80 10 A3 BC 1B 01 00 00 
{273} normal block at 0x0000011BBCA360E0, 16 bytes long.
 Data: <&#192;j&#163;&#188;            > C0 6A A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011BBCA36680, 16 bytes long.
 Data: < j&#163;&#188;            > 98 6A A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011BBCA318C0, 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 0x0000011BBCA36310, 16 bytes long.
 Data: <pj&#163;&#188;            > 70 6A A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011BBCA30BA0, 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 0x0000011BBCA36400, 16 bytes long.
 Data: <&#184;i&#163;&#188;            > B8 69 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011BBCA36590, 16 bytes long.
 Data: < i&#163;&#188;            > 90 69 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011BBCA36540, 16 bytes long.
 Data: <hi&#163;&#188;            > 68 69 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011BBCA36770, 16 bytes long.
 Data: <@i&#163;&#188;            > 40 69 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011BBCA35D20, 16 bytes long.
 Data: < i&#163;&#188;            > 18 69 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011BBCA35FA0, 16 bytes long.
 Data: <&#240;h&#163;&#188;            > F0 68 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011BBCA35E60, 16 bytes long.
 Data: < Q&#163;&#188;            > 90 51 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011BBCA35190, 40 bytes long.
 Data: <`^&#163;&#188;    &#160;&#159;w&#190;    > 60 5E A3 BC 1B 01 00 00 A0 9F 77 BE 1B 01 00 00 
{259} normal block at 0x0000011BBCA36090, 16 bytes long.
 Data: <&#208;h&#163;&#188;            > D0 68 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011BBCA364F0, 16 bytes long.
 Data: <&#168;h&#163;&#188;            > A8 68 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000011BBCA31800, 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 0x0000011BBCA35DC0, 16 bytes long.
 Data: < h&#163;&#188;            > 80 68 A3 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011BBCA36880, 992 bytes long.
 Data: <&#192;]&#163;&#188;      &#163;&#188;    > C0 5D A3 BC 1B 01 00 00 00 18 A3 BC 1B 01 00 00 
{91} normal block at 0x0000011BBCA31020, 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 0x0000011BBCA2D690, 16 bytes long.
 Data: <@&#193; &#188;            > 40 C1 A1 BC 1B 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000011BBCA1C140, 40 bytes long.
 Data: < &#214; &#188;      &#163;&#188;    > 90 D6 A2 BC 1B 01 00 00 20 10 A3 BC 1B 01 00 00 
{68} normal block at 0x0000011BBCA2D2D0, 16 bytes long.
 Data: < &#234; E&#246;           > 80 EA 16 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011BBCA2D640, 16 bytes long.
 Data: <@&#233; E&#246;           > 40 E9 16 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011BBCA2D500, 16 bytes long.
 Data: <&#248;W E&#246;           > F8 57 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011BBCA2D730, 16 bytes long.
 Data: <&#216;W E&#246;           > D8 57 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011BBCA2DD20, 16 bytes long.
 Data: <P  E&#246;           > 50 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011BBCA2D9B0, 16 bytes long.
 Data: <0  E&#246;           > 30 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011BBCA2D8C0, 16 bytes long.
 Data: <&#224;  E&#246;           > E0 02 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011BBCA2D5A0, 16 bytes long.
 Data: <   E&#246;           > 10 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011BBCA2D550, 16 bytes long.
 Data: <p  E&#246;           > 70 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011BBCA2D3C0, 16 bytes long.
 Data: < &#192; E&#246;           > 18 C0 11 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra