Task 38626381

Name MCL1_RE_A16_A34_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND0604_0
Workunit 31576484
Created 24 Apr 2026, 9:11:26 UTC
Sent 24 Apr 2026, 9:11:42 UTC
Report deadline 29 Apr 2026, 9:11:42 UTC
Received 24 Apr 2026, 14:59:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 160246
Run time 5 hours 9 min 37 sec
CPU time 4 hours 54 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,380.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 419.00 MB
Peak swap size 1.89 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:27:07 (21360): wrapper (7.9.26016): starting
10:27:07 (21360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
10:27:08 (21360): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:27:08 (21360): 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:\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 'G:\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
15:36:42 (21360): C:/Windows/system32/cmd.exe exited; CPU time 17677.890625
15:36:42 (21360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 298783778 bytes.
Dumping objects ->
{3835228} normal block at 0x0000017295C552C0, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835217} normal block at 0x00000172978D6490, 32 bytes long.
 Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835206} normal block at 0x00000172978D5710, 32 bytes long.
 Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835195} normal block at 0x00000172978D5590, 32 bytes long.
 Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835184} normal block at 0x00000172978D5AD0, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835153} normal block at 0x0000017295C556B0, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835142} normal block at 0x000001729789D600, 85 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) : {3835139} normal block at 0x0000017295C4DFD0, 8 bytes long.
 Data: <  &#154;&#151;r   > 00 00 9A 97 72 01 00 00 
{3834537} normal block at 0x000001729789C700, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000017295C4DE90, 8 bytes long.
 Data: <@&#216;&#195;&#149;r   > 40 D8 C3 95 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017295C414F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017295C42350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000017295C56700, 16 bytes long.
 Data: < k&#197;&#149;r           > 88 6B C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017295C566B0, 16 bytes long.
 Data: <`k&#197;&#149;r           > 60 6B C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017295C50C20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000017295C56430, 16 bytes long.
 Data: <8k&#197;&#149;r           > 38 6B C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017295C55EE0, 16 bytes long.
 Data: < k&#197;&#149;r           > 10 6B C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017295C56660, 16 bytes long.
 Data: <&#232;j&#197;&#149;r           > E8 6A C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017295C55940, 16 bytes long.
 Data: <&#192;j&#197;&#149;r           > C0 6A C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017295C55790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000017295C558A0, 16 bytes long.
 Data: < &#243;&#195;&#149;r           > 98 F3 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017295C50E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000017295C56390, 16 bytes long.
 Data: <p&#243;&#195;&#149;r           > 70 F3 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017295C55DA0, 16 bytes long.
 Data: <H&#243;&#195;&#149;r           > 48 F3 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017295C55BC0, 16 bytes long.
 Data: < &#243;&#195;&#149;r           > 20 F3 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017295C561B0, 16 bytes long.
 Data: <&#248;&#242;&#195;&#149;r           > F8 F2 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017295C56610, 16 bytes long.
 Data: <&#208;&#242;&#195;&#149;r           > D0 F2 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017295C56020, 16 bytes long.
 Data: <&#168;&#242;&#195;&#149;r           > A8 F2 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017295C516A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000017295C56340, 16 bytes long.
 Data: < &#242;&#195;&#149;r           > 80 F2 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017295C3F280, 320 bytes long.
 Data: <@c&#197;&#149;r   &#160; &#197;&#149;r   > 40 63 C5 95 72 01 00 00 A0 16 C5 95 72 01 00 00 
{276} normal block at 0x0000017295C56480, 16 bytes long.
 Data: <&#160;j&#197;&#149;r           > A0 6A C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017295C567F0, 16 bytes long.
 Data: <xj&#197;&#149;r           > 78 6A C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017295C51B20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000017295C56160, 16 bytes long.
 Data: <Pj&#197;&#149;r           > 50 6A C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017295C515E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000017295C55F80, 16 bytes long.
 Data: < i&#197;&#149;r           > 98 69 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017295C565C0, 16 bytes long.
 Data: <pi&#197;&#149;r           > 70 69 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017295C55C10, 16 bytes long.
 Data: <Hi&#197;&#149;r           > 48 69 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017295C55E90, 16 bytes long.
 Data: < i&#197;&#149;r           > 20 69 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017295C567A0, 16 bytes long.
 Data: <&#248;h&#197;&#149;r           > F8 68 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017295C56520, 16 bytes long.
 Data: <&#208;h&#197;&#149;r           > D0 68 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017295C55D00, 16 bytes long.
 Data: <&#224;Q&#197;&#149;r           > E0 51 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017295C551E0, 40 bytes long.
 Data: < ]&#197;&#149;r   &#176;V&#197;&#149;r   > 00 5D C5 95 72 01 00 00 B0 56 C5 95 72 01 00 00 
{262} normal block at 0x0000017295C562A0, 16 bytes long.
 Data: <&#176;h&#197;&#149;r           > B0 68 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017295C558F0, 16 bytes long.
 Data: < h&#197;&#149;r           > 88 68 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017295C51100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000017295C560C0, 16 bytes long.
 Data: <`h&#197;&#149;r           > 60 68 C5 95 72 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017295C56860, 992 bytes long.
 Data: <&#192;`&#197;&#149;r     &#197;&#149;r   > C0 60 C5 95 72 01 00 00 00 11 C5 95 72 01 00 00 
{94} normal block at 0x0000017295C50F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000017295C4D850, 16 bytes long.
 Data: <0&#230;&#195;&#149;r           > 30 E6 C3 95 72 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017295C3E630, 40 bytes long.
 Data: <P&#216;&#196;&#149;r     &#197;&#149;r   > 50 D8 C4 95 72 01 00 00 80 0F C5 95 72 01 00 00 
{71} normal block at 0x0000017295C4D580, 16 bytes long.
 Data: < &#234;&#200;g&#246;           > 80 EA C8 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017295C4D7B0, 16 bytes long.
 Data: <@&#233;&#200;g&#246;           > 40 E9 C8 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017295C4D490, 16 bytes long.
 Data: <&#248;W&#197;g&#246;           > F8 57 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017295C4D530, 16 bytes long.
 Data: <&#216;W&#197;g&#246;           > D8 57 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017295C4DDF0, 16 bytes long.
 Data: <P &#197;g&#246;           > 50 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017295C4DDA0, 16 bytes long.
 Data: <0 &#197;g&#246;           > 30 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017295C4DCB0, 16 bytes long.
 Data: <&#224; &#197;g&#246;           > E0 02 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017295C4DB70, 16 bytes long.
 Data: <  &#197;g&#246;           > 10 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017295C4D800, 16 bytes long.
 Data: <p &#197;g&#246;           > 70 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017295C4DB20, 16 bytes long.
 Data: < &#192;&#195;g&#246;           > 18 C0 C3 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra