Task 38627906

Name cdk8_A31_A09_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0291_2
Workunit 31577412
Created 24 Apr 2026, 14:11:05 UTC
Sent 24 Apr 2026, 14:11:14 UTC
Report deadline 29 Apr 2026, 14:11:14 UTC
Received 25 Apr 2026, 0:55:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618217
Run time 10 hours 23 min 48 sec
CPU time 10 hours 23 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,177.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 958.34 MB
Peak swap size 13.32 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:40:00 (35656): wrapper (7.9.26016): starting
07:40:00 (35656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A09_0.pdb
QB_A31_A09_0.xml
QB_A31_A09.inpcrd
QB_A31_A09_input.yaml
QB_A31_A09.pdb
QB_A31_A09.prmtop
QB_A31_A09_sys.xml
run.bat
run.sh
07:40:02 (35656): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:40:02 (35656): 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
17:54:46 (35656): C:/Windows/system32/cmd.exe exited; CPU time 37428.671875
17:54:46 (35656): 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: 845210339 bytes.
Dumping objects ->
{3835331} normal block at 0x000002BAA53E9440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002BAA53E9750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000002BAA53E8CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x000002BAA53E9520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002BAA53E91A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x000002BAA71CB190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000002BAA541D670, 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) : {3835242} normal block at 0x000002BAA53BD8C0, 8 bytes long.
 Data: <  5&#165;&#186;   > 00 00 35 A5 BA 02 00 00 
{3834598} normal block at 0x000002BAA541D330, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002BAA53BDEB0, 8 bytes long.
 Data: < |!&#167;&#186;   > 10 7C 21 A7 BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002BAA53B23E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002BAA53AE9E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002BAA53C58F0, 16 bytes long.
 Data: <hh<&#165;&#186;           > 68 68 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BAA53C5990, 16 bytes long.
 Data: <@h<&#165;&#186;           > 40 68 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BAA53BFCD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002BAA53C5BC0, 16 bytes long.
 Data: < h<&#165;&#186;           > 18 68 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BAA53C56C0, 16 bytes long.
 Data: <&#240;g<&#165;&#186;           > F0 67 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BAA53C5B20, 16 bytes long.
 Data: <&#200;g<&#165;&#186;           > C8 67 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BAA53C55D0, 16 bytes long.
 Data: <&#160;g<&#165;&#186;           > A0 67 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BAA53C1050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002BAA53C5DA0, 16 bytes long.
 Data: <&#248; ;&#165;&#186;           > F8 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BAA53BF550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002BAA53C5CB0, 16 bytes long.
 Data: <&#208; ;&#165;&#186;           > D0 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BAA53C61B0, 16 bytes long.
 Data: <&#168; ;&#165;&#186;           > A8 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BAA53C5AD0, 16 bytes long.
 Data: <  ;&#165;&#186;           > 80 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BAA53C6110, 16 bytes long.
 Data: <X ;&#165;&#186;           > 58 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BAA53C5A30, 16 bytes long.
 Data: <0 ;&#165;&#186;           > 30 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BAA53C5670, 16 bytes long.
 Data: <  ;&#165;&#186;           > 08 02 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BAA53BF910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002BAA53C5B70, 16 bytes long.
 Data: <&#224; ;&#165;&#186;           > E0 01 3B A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BAA53B01E0, 320 bytes long.
 Data: <p[<&#165;&#186;    &#249;;&#165;&#186;   > 70 5B 3C A5 BA 02 00 00 10 F9 3B A5 BA 02 00 00 
{278} normal block at 0x000002BAA53C6070, 16 bytes long.
 Data: < g<&#165;&#186;           > 80 67 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BAA53C6390, 16 bytes long.
 Data: <Xg<&#165;&#186;           > 58 67 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BAA53BF6D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002BAA53C5850, 16 bytes long.
 Data: <0g<&#165;&#186;           > 30 67 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BAA53BF850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002BAA53C5710, 16 bytes long.
 Data: <xf<&#165;&#186;           > 78 66 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BAA53C6430, 16 bytes long.
 Data: <Pf<&#165;&#186;           > 50 66 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BAA53C6480, 16 bytes long.
 Data: <(f<&#165;&#186;           > 28 66 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BAA53C5FD0, 16 bytes long.
 Data: < f<&#165;&#186;           > 00 66 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BAA53C6160, 16 bytes long.
 Data: <&#216;e<&#165;&#186;           > D8 65 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BAA53C5F80, 16 bytes long.
 Data: <&#176;e<&#165;&#186;           > B0 65 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BAA53C62F0, 16 bytes long.
 Data: <  <&#165;&#186;           > 10 12 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BAA53C1210, 40 bytes long.
 Data: <&#240;b<&#165;&#186;    &#177; &#167;&#186;   > F0 62 3C A5 BA 02 00 00 90 B1 1C A7 BA 02 00 00 
{264} normal block at 0x000002BAA53C5A80, 16 bytes long.
 Data: < e<&#165;&#186;           > 90 65 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BAA53C5940, 16 bytes long.
 Data: <he<&#165;&#186;           > 68 65 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BAA53C01B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002BAA53C5D00, 16 bytes long.
 Data: <@e<&#165;&#186;           > 40 65 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BAA53C6540, 992 bytes long.
 Data: < ]<&#165;&#186;   &#176; <&#165;&#186;   > 00 5D 3C A5 BA 02 00 00 B0 01 3C A5 BA 02 00 00 
{96} normal block at 0x000002BAA53BF8B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002BAA53BDA50, 16 bytes long.
 Data: <&#224; <&#165;&#186;           > E0 0F 3C A5 BA 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002BAA53C0FE0, 40 bytes long.
 Data: <P&#218;;&#165;&#186;   &#176;&#248;;&#165;&#186;   > 50 DA 3B A5 BA 02 00 00 B0 F8 3B A5 BA 02 00 00 
{73} normal block at 0x000002BAA53BD870, 16 bytes long.
 Data: < &#234;&#244;&#224;&#247;           > 80 EA F4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002BAA53BDBE0, 16 bytes long.
 Data: <@&#233;&#244;&#224;&#247;           > 40 E9 F4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BAA53BD140, 16 bytes long.
 Data: <&#248;W&#241;&#224;&#247;           > F8 57 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BAA53BDF50, 16 bytes long.
 Data: <&#216;W&#241;&#224;&#247;           > D8 57 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BAA53BDDC0, 16 bytes long.
 Data: <P &#241;&#224;&#247;           > 50 04 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BAA53BD7D0, 16 bytes long.
 Data: <0 &#241;&#224;&#247;           > 30 04 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BAA53BD730, 16 bytes long.
 Data: <&#224; &#241;&#224;&#247;           > E0 02 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BAA53BD780, 16 bytes long.
 Data: <  &#241;&#224;&#247;           > 10 04 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BAA53BDB90, 16 bytes long.
 Data: <p &#241;&#224;&#247;           > 70 04 F1 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BAA53BD500, 16 bytes long.
 Data: < &#192;&#239;&#224;&#247;           > 18 C0 EF E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra