Task 38628406

Name MCL1_RE_A29_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND9949_0
Workunit 31578051
Created 24 Apr 2026, 18:28:27 UTC
Sent 24 Apr 2026, 18:28:38 UTC
Report deadline 29 Apr 2026, 18:28:38 UTC
Received 25 Apr 2026, 14:42:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 2 hours 1 min 47 sec
CPU time 1 hours 50 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.84 MB
Peak swap size 8.10 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:41:23 (40592): wrapper (7.9.26016): starting
14:41:23 (40592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
14:41:24 (40592): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:24 (40592): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
16:42:39 (40592): C:/Windows/system32/cmd.exe exited; CPU time 6638.046875
16:42:39 (40592): 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: 125046573 bytes.
Dumping objects ->
{3835280} normal block at 0x00000221C4BED810, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x00000221C4BED570, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x00000221C2FD5430, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x00000221C2FD53C0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x00000221C2FD5350, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x00000221C4C39D60, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x00000221C4C4F4D0, 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) : {3835191} normal block at 0x00000221C2FCD730, 8 bytes long.
 Data: <  &#249;&#194;!   > 00 00 F9 C2 21 02 00 00 
{3834568} normal block at 0x00000221C4C4F0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000221C2FCD3C0, 8 bytes long.
 Data: <&#160;F&#201;&#196;!   > A0 46 C9 C4 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000221C2FC0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000221C2FC28A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000221C2FD66C0, 16 bytes long.
 Data: <xm&#253;&#194;!           > 78 6D FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000221C2FD68A0, 16 bytes long.
 Data: <Pm&#253;&#194;!           > 50 6D FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221C2FCFF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000221C2FD6350, 16 bytes long.
 Data: <(m&#253;&#194;!           > 28 6D FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000221C2FD6170, 16 bytes long.
 Data: < m&#253;&#194;!           > 00 6D FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221C2FD5DB0, 16 bytes long.
 Data: <&#216;l&#253;&#194;!           > D8 6C FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000221C2FD5D60, 16 bytes long.
 Data: <&#176;l&#253;&#194;!           > B0 6C FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221C2FD52E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000221C2FD5D10, 16 bytes long.
 Data: <&#248;&#244;&#251;&#194;!           > F8 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221C2FCF9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000221C2FD60D0, 16 bytes long.
 Data: <&#208;&#244;&#251;&#194;!           > D0 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221C2FD6850, 16 bytes long.
 Data: <&#168;&#244;&#251;&#194;!           > A8 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221C2FD6800, 16 bytes long.
 Data: < &#244;&#251;&#194;!           > 80 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221C2FD5CC0, 16 bytes long.
 Data: <X&#244;&#251;&#194;!           > 58 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221C2FD67B0, 16 bytes long.
 Data: <0&#244;&#251;&#194;!           > 30 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000221C2FD5EF0, 16 bytes long.
 Data: < &#244;&#251;&#194;!           > 08 F4 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221C2FCFEA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000221C2FD5C70, 16 bytes long.
 Data: <&#224;&#243;&#251;&#194;!           > E0 F3 FB C2 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221C2FBF3E0, 320 bytes long.
 Data: <p\&#253;&#194;!   &#160;&#254;&#252;&#194;!   > 70 5C FD C2 21 02 00 00 A0 FE FC C2 21 02 00 00 
{277} normal block at 0x00000221C2FD5C20, 16 bytes long.
 Data: < l&#253;&#194;!           > 90 6C FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221C2FD6760, 16 bytes long.
 Data: <hl&#253;&#194;!           > 68 6C FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221C2FCF6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000221C2FD5EA0, 16 bytes long.
 Data: <@l&#253;&#194;!           > 40 6C FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221C2FD03E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000221C2FD5BD0, 16 bytes long.
 Data: < k&#253;&#194;!           > 88 6B FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000221C2FD68F0, 16 bytes long.
 Data: <`k&#253;&#194;!           > 60 6B FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221C2FD6670, 16 bytes long.
 Data: <8k&#253;&#194;!           > 38 6B FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000221C2FD65D0, 16 bytes long.
 Data: < k&#253;&#194;!           > 10 6B FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221C2FD6120, 16 bytes long.
 Data: <&#232;j&#253;&#194;!           > E8 6A FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221C2FD63F0, 16 bytes long.
 Data: <&#192;j&#253;&#194;!           > C0 6A FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221C2FD6210, 16 bytes long.
 Data: <&#240;N&#253;&#194;!           > F0 4E FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221C2FD4EF0, 40 bytes long.
 Data: < b&#253;&#194;!   ` &#195;&#196;!   > 10 62 FD C2 21 02 00 00 60 9D C3 C4 21 02 00 00 
{263} normal block at 0x00000221C2FD64E0, 16 bytes long.
 Data: <&#160;j&#253;&#194;!           > A0 6A FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221C2FD5B80, 16 bytes long.
 Data: <xj&#253;&#194;!           > 78 6A FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221C2FCF660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000221C2FD6710, 16 bytes long.
 Data: <Pj&#253;&#194;!           > 50 6A FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221C2FD6A50, 992 bytes long.
 Data: < g&#253;&#194;!   `&#246;&#252;&#194;!   > 10 67 FD C2 21 02 00 00 60 F6 FC C2 21 02 00 00 
{95} normal block at 0x00000221C2FCFDE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000221C2FCD8C0, 16 bytes long.
 Data: <  &#253;&#194;!           > 20 0F FD C2 21 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000221C2FD0F20, 40 bytes long.
 Data: <&#192;&#216;&#252;&#194;!   &#224;&#253;&#252;&#194;!   > C0 D8 FC C2 21 02 00 00 E0 FD FC C2 21 02 00 00 
{72} normal block at 0x00000221C2FCD5A0, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000221C2FCE040, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000221C2FCD690, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000221C2FCE220, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000221C2FCDA00, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000221C2FCD9B0, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000221C2FCDC30, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000221C2FCD550, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000221C2FCDE10, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221C2FCDC80, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra