Task 38641909

Name MCL1_RE_A25_A34_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND9846_0
Workunit 31588974
Created 3 May 2026, 13:16:29 UTC
Sent 3 May 2026, 13:16:31 UTC
Report deadline 8 May 2026, 13:16:31 UTC
Received 7 May 2026, 9:18:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 2 hours 44 min 56 sec
CPU time 2 hours 38 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.50 MB
Peak swap size 3.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:34:23 (19696): wrapper (7.9.26016): starting
08:34:23 (19696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A34_0.pdb
QB_A25_A34_0.xml
QB_A25_A34.inpcrd
QB_A25_A34_input.yaml
QB_A25_A34.pdb
QB_A25_A34.prmtop
QB_A25_A34_sys.xml
run.bat
run.sh
08:34:24 (19696): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:34:24 (19696): 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 'D:\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 'D:\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
11:18:05 (19696): C:/Windows/system32/cmd.exe exited; CPU time 9484.609375
11:18:05 (19696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 132376021 bytes.
Dumping objects ->
{3835347} normal block at 0x000001E6D250FC70, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001E6D09548C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001E6D0954CB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001E6D09549A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001E6D0954C40, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001E6D2588F80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001E6D259C4A0, 100 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) : {3835258} normal block at 0x000001E6D094D7F0, 8 bytes long.
 Data: <   &#208;&#230;   > 00 00 90 D0 E6 01 00 00 
{3834596} normal block at 0x000001E6D259C5E0, 100 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 0x000001E6D094D480, 8 bytes long.
 Data: <P&#215;&#147;&#208;&#230;   > 50 D7 93 D0 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E6D0940A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E6D09425C0, 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 0x000001E6D09557A0, 16 bytes long.
 Data: <&#184;g&#149;&#208;&#230;           > B8 67 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E6D0955B60, 16 bytes long.
 Data: < g&#149;&#208;&#230;           > 90 67 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E6D09513C0, 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 0x000001E6D0956240, 16 bytes long.
 Data: <hg&#149;&#208;&#230;           > 68 67 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E6D09557F0, 16 bytes long.
 Data: <@g&#149;&#208;&#230;           > 40 67 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E6D09561F0, 16 bytes long.
 Data: < g&#149;&#208;&#230;           > 18 67 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E6D0955DE0, 16 bytes long.
 Data: <&#240;f&#149;&#208;&#230;           > F0 66 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E6D0954D90, 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 0x000001E6D0955D90, 16 bytes long.
 Data: <&#232; &#149;&#208;&#230;           > E8 08 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E6D09511E0, 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 0x000001E6D09561A0, 16 bytes long.
 Data: <&#192; &#149;&#208;&#230;           > C0 08 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E6D0955520, 16 bytes long.
 Data: <  &#149;&#208;&#230;           > 98 08 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E6D0956100, 16 bytes long.
 Data: <p &#149;&#208;&#230;           > 70 08 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E6D09555C0, 16 bytes long.
 Data: <H &#149;&#208;&#230;           > 48 08 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E6D0955FC0, 16 bytes long.
 Data: <  &#149;&#208;&#230;           > 20 08 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E6D09560B0, 16 bytes long.
 Data: <&#248; &#149;&#208;&#230;           > F8 07 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E6D0951060, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000001E6D0955840, 16 bytes long.
 Data: <&#208; &#149;&#208;&#230;           > D0 07 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E6D09507D0, 320 bytes long.
 Data: <@X&#149;&#208;&#230;   ` &#149;&#208;&#230;   > 40 58 95 D0 E6 01 00 00 60 10 95 D0 E6 01 00 00 
{275} normal block at 0x000001E6D0955F70, 16 bytes long.
 Data: <&#208;f&#149;&#208;&#230;           > D0 66 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E6D09559D0, 16 bytes long.
 Data: <&#168;f&#149;&#208;&#230;           > A8 66 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E6D0951480, 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 0x000001E6D0955CA0, 16 bytes long.
 Data: < f&#149;&#208;&#230;           > 80 66 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E6D0951180, 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 0x000001E6D0955F20, 16 bytes long.
 Data: <&#200;e&#149;&#208;&#230;           > C8 65 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E6D0956150, 16 bytes long.
 Data: <&#160;e&#149;&#208;&#230;           > A0 65 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E6D0955A70, 16 bytes long.
 Data: <xe&#149;&#208;&#230;           > 78 65 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E6D0956010, 16 bytes long.
 Data: <Pe&#149;&#208;&#230;           > 50 65 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E6D0955610, 16 bytes long.
 Data: <(e&#149;&#208;&#230;           > 28 65 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E6D0955E30, 16 bytes long.
 Data: < e&#149;&#208;&#230;           > 00 65 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E6D0955C00, 16 bytes long.
 Data: < N&#149;&#208;&#230;           > 00 4E 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E6D0954E00, 40 bytes long.
 Data: < \&#149;&#208;&#230;     X&#210;&#230;   > 00 5C 95 D0 E6 01 00 00 80 8F 58 D2 E6 01 00 00 
{261} normal block at 0x000001E6D0956380, 16 bytes long.
 Data: <&#224;d&#149;&#208;&#230;           > E0 64 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E6D09562E0, 16 bytes long.
 Data: <&#184;d&#149;&#208;&#230;           > B8 64 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E6D0950B20, 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 0x000001E6D09563D0, 16 bytes long.
 Data: < d&#149;&#208;&#230;           > 90 64 95 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E6D0956490, 992 bytes long.
 Data: <&#208;c&#149;&#208;&#230;     &#149;&#208;&#230;   > D0 63 95 D0 E6 01 00 00 20 0B 95 D0 E6 01 00 00 
{93} normal block at 0x000001E6D0951600, 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 0x000001E6D094D0C0, 16 bytes long.
 Data: <&#208;&#228;&#147;&#208;&#230;           > D0 E4 93 D0 E6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E6D093E4D0, 40 bytes long.
 Data: <&#192;&#208;&#148;&#208;&#230;     &#149;&#208;&#230;   > C0 D0 94 D0 E6 01 00 00 00 16 95 D0 E6 01 00 00 
{70} normal block at 0x000001E6D094DE30, 16 bytes long.
 Data: < &#234;&#225;y&#247;           > 80 EA E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E6D094D110, 16 bytes long.
 Data: <@&#233;&#225;y&#247;           > 40 E9 E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E6D094D4D0, 16 bytes long.
 Data: <&#248;W&#222;y&#247;           > F8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E6D094D750, 16 bytes long.
 Data: <&#216;W&#222;y&#247;           > D8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E6D094DED0, 16 bytes long.
 Data: <P &#222;y&#247;           > 50 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E6D094DF20, 16 bytes long.
 Data: <0 &#222;y&#247;           > 30 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E6D094D930, 16 bytes long.
 Data: <&#224; &#222;y&#247;           > E0 02 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E6D094DFC0, 16 bytes long.
 Data: <  &#222;y&#247;           > 10 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E6D094D390, 16 bytes long.
 Data: <p &#222;y&#247;           > 70 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E6D094D2A0, 16 bytes long.
 Data: < &#192;&#220;y&#247;           > 18 C0 DC 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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