Task 38631433

Name MCL1_RE_A33_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND0434_0
Workunit 31580522
Created 25 Apr 2026, 22:51:40 UTC
Sent 25 Apr 2026, 22:51:49 UTC
Report deadline 30 Apr 2026, 22:51:49 UTC
Received 26 Apr 2026, 3:18:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627499
Run time 4 hours 26 min 13 sec
CPU time 4 hours 8 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,187.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.25 MB
Peak swap size 4.94 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:53:13 (6904): wrapper (7.9.26016): starting
00:53:13 (6904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A07_0.pdb
QB_A33_A07_0.xml
QB_A33_A07.inpcrd
QB_A33_A07_input.yaml
QB_A33_A07.pdb
QB_A33_A07.prmtop
QB_A33_A07_sys.xml
run.bat
run.sh
00:53:14 (6904): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:53:14 (6904): 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\12\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\12\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
05:18:11 (6904): C:/Windows/system32/cmd.exe exited; CPU time 14925.484375
05:18:11 (6904): 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: 224987957 bytes.
Dumping objects ->
{3835224} normal block at 0x000001A7EC72C6D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001A7EC72C740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001A7EAB14D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001A7EAB14CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001A7EAB14A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001A7EC777240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001A7EC78EF30, 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) : {3835135} normal block at 0x000001A7EAB0DCA0, 8 bytes long.
 Data: <  &#171;&#234;&#167;   > 00 00 AB EA A7 01 00 00 
{3834537} normal block at 0x000001A7EC78E380, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A7EAB0DCF0, 8 bytes long.
 Data: <&#192;&#213;&#175;&#234;&#167;   > C0 D5 AF EA A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A7EAB00730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A7EAB02160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A7EAB15BD0, 16 bytes long.
 Data: < f&#177;&#234;&#167;           > 98 66 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A7EAB15450, 16 bytes long.
 Data: <pf&#177;&#234;&#167;           > 70 66 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7EAB10D00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A7EAB15B80, 16 bytes long.
 Data: <Hf&#177;&#234;&#167;           > 48 66 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7EAB15400, 16 bytes long.
 Data: < f&#177;&#234;&#167;           > 20 66 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7EAB153B0, 16 bytes long.
 Data: <&#248;e&#177;&#234;&#167;           > F8 65 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7EAB15A90, 16 bytes long.
 Data: <&#208;e&#177;&#234;&#167;           > D0 65 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7EAB148F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A7EAB15FE0, 16 bytes long.
 Data: <x&#179;&#175;&#234;&#167;           > 78 B3 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A7EAB10B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A7EAB15F90, 16 bytes long.
 Data: <P&#179;&#175;&#234;&#167;           > 50 B3 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7EAB159F0, 16 bytes long.
 Data: <(&#179;&#175;&#234;&#167;           > 28 B3 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7EAB159A0, 16 bytes long.
 Data: < &#179;&#175;&#234;&#167;           > 00 B3 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7EAB16260, 16 bytes long.
 Data: <&#216;&#178;&#175;&#234;&#167;           > D8 B2 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7EAB15EF0, 16 bytes long.
 Data: <&#176;&#178;&#175;&#234;&#167;           > B0 B2 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A7EAB15F40, 16 bytes long.
 Data: < &#178;&#175;&#234;&#167;           > 88 B2 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7EAB10FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A7EAB15680, 16 bytes long.
 Data: <`&#178;&#175;&#234;&#167;           > 60 B2 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7EAAFB260, 320 bytes long.
 Data: < V&#177;&#234;&#167;   &#160; &#177;&#234;&#167;   > 80 56 B1 EA A7 01 00 00 A0 0F B1 EA A7 01 00 00 
{275} normal block at 0x000001A7EAB16210, 16 bytes long.
 Data: <&#176;e&#177;&#234;&#167;           > B0 65 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7EAB15810, 16 bytes long.
 Data: < e&#177;&#234;&#167;           > 88 65 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7EAB11780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A7EAB15950, 16 bytes long.
 Data: <`e&#177;&#234;&#167;           > 60 65 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7EAB11300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A7EAB15860, 16 bytes long.
 Data: <&#168;d&#177;&#234;&#167;           > A8 64 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7EAB15630, 16 bytes long.
 Data: < d&#177;&#234;&#167;           > 80 64 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7EAB157C0, 16 bytes long.
 Data: <Xd&#177;&#234;&#167;           > 58 64 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7EAB15A40, 16 bytes long.
 Data: <0d&#177;&#234;&#167;           > 30 64 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7EAB161C0, 16 bytes long.
 Data: < d&#177;&#234;&#167;           > 08 64 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7EAB155E0, 16 bytes long.
 Data: <&#224;c&#177;&#234;&#167;           > E0 63 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7EAB15EA0, 16 bytes long.
 Data: <&#192;M&#177;&#234;&#167;           > C0 4D B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7EAB14DC0, 40 bytes long.
 Data: <&#160;^&#177;&#234;&#167;   @rw&#236;&#167;   > A0 5E B1 EA A7 01 00 00 40 72 77 EC A7 01 00 00 
{261} normal block at 0x000001A7EAB15E50, 16 bytes long.
 Data: <&#192;c&#177;&#234;&#167;           > C0 63 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7EAB16030, 16 bytes long.
 Data: < c&#177;&#234;&#167;           > 98 63 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7EAB111E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A7EAB15540, 16 bytes long.
 Data: <pc&#177;&#234;&#167;           > 70 63 B1 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A7EAB16370, 992 bytes long.
 Data: <@U&#177;&#234;&#167;   &#224; &#177;&#234;&#167;   > 40 55 B1 EA A7 01 00 00 E0 11 B1 EA A7 01 00 00 
{93} normal block at 0x000001A7EAB10C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A7EAB0DC50, 16 bytes long.
 Data: <0&#197;&#175;&#234;&#167;           > 30 C5 AF EA A7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A7EAAFC530, 40 bytes long.
 Data: <P&#220;&#176;&#234;&#167;   @ &#177;&#234;&#167;   > 50 DC B0 EA A7 01 00 00 40 0C B1 EA A7 01 00 00 
{70} normal block at 0x000001A7EAB0D250, 16 bytes long.
 Data: < &#234;&#215;&#243;&#247;           > 80 EA D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7EAB0DC00, 16 bytes long.
 Data: <@&#233;&#215;&#243;&#247;           > 40 E9 D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7EAB0D200, 16 bytes long.
 Data: <&#248;W&#212;&#243;&#247;           > F8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7EAB0DB60, 16 bytes long.
 Data: <&#216;W&#212;&#243;&#247;           > D8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7EAB0D700, 16 bytes long.
 Data: <P &#212;&#243;&#247;           > 50 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7EAB0D5C0, 16 bytes long.
 Data: <0 &#212;&#243;&#247;           > 30 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7EAB0D570, 16 bytes long.
 Data: <&#224; &#212;&#243;&#247;           > E0 02 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7EAB0DE30, 16 bytes long.
 Data: <  &#212;&#243;&#247;           > 10 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A7EAB0DAC0, 16 bytes long.
 Data: <p &#212;&#243;&#247;           > 70 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A7EAB0DB10, 16 bytes long.
 Data: < &#192;&#210;&#243;&#247;           > 18 C0 D2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra