Task 38602721

Name MCL1_A41_A16_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND1838_1
Workunit 31557067
Created 10 Apr 2026, 5:59:54 UTC
Sent 10 Apr 2026, 6:00:02 UTC
Report deadline 15 Apr 2026, 6:00:02 UTC
Received 10 Apr 2026, 9:35:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603605
Run time 3 hours 34 min 21 sec
CPU time 3 hours 20 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,214.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.79 MB
Peak swap size 12.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:01:56 (10388): wrapper (7.9.26016): starting
08:01:56 (10388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
08:01:57 (10388): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:01:57 (10388): 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\45\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\45\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:34:45 (10388): C:/Windows/system32/cmd.exe exited; CPU time 12038.390625
11:34:45 (10388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 252066287 bytes.
Dumping objects ->
{3835290} normal block at 0x0000014D690F2B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x0000014D690F2550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000014D690F28D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x0000014D690F2780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000014D690F2DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x0000014D690F0C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000014D6739E050, 141 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) : {3835201} normal block at 0x0000014D6733DFE0, 8 bytes long.
 Data: <  +gM   > 00 00 2B 67 4D 01 00 00 
{3834573} normal block at 0x0000014D6739E2C0, 141 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 0x0000014D6733D9F0, 8 bytes long.
 Data: <&#176;8 iM   > B0 38 1C 69 4D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000014D673311F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014D67331DD0, 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 0x0000014D67345B30, 16 bytes long.
 Data: <hi4gM           > 68 69 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014D67345810, 16 bytes long.
 Data: <@i4gM           > 40 69 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014D67341940, 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 0x0000014D673465D0, 16 bytes long.
 Data: < i4gM           > 18 69 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014D67345EF0, 16 bytes long.
 Data: <&#240;h4gM           > F0 68 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014D67346580, 16 bytes long.
 Data: <&#200;h4gM           > C8 68 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014D673459A0, 16 bytes long.
 Data: <&#160;h4gM           > A0 68 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014D67340420, 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 0x0000014D67346440, 16 bytes long.
 Data: <(*3gM           > 28 2A 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014D67341580, 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 0x0000014D67345C20, 16 bytes long.
 Data: < *3gM           > 00 2A 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014D67346210, 16 bytes long.
 Data: <&#216;)3gM           > D8 29 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014D67345E50, 16 bytes long.
 Data: <&#176;)3gM           > B0 29 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014D67345EA0, 16 bytes long.
 Data: < )3gM           > 88 29 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014D67345860, 16 bytes long.
 Data: <`)3gM           > 60 29 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014D67346170, 16 bytes long.
 Data: <8)3gM           > 38 29 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014D67340CE0, 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 0x0000014D67345E00, 16 bytes long.
 Data: < )3gM           > 10 29 33 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014D67332910, 320 bytes long.
 Data: < ^4gM   &#224; 4gM   > 00 5E 34 67 4D 01 00 00 E0 0C 34 67 4D 01 00 00 
{276} normal block at 0x0000014D67346030, 16 bytes long.
 Data: < h4gM           > 80 68 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014D67346350, 16 bytes long.
 Data: <Xh4gM           > 58 68 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014D67340B60, 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 0x0000014D67346120, 16 bytes long.
 Data: <0h4gM           > 30 68 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014D67340C80, 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 0x0000014D67345A90, 16 bytes long.
 Data: <xg4gM           > 78 67 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014D673464E0, 16 bytes long.
 Data: <Pg4gM           > 50 67 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014D673461C0, 16 bytes long.
 Data: <(g4gM           > 28 67 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014D67345DB0, 16 bytes long.
 Data: < g4gM           > 00 67 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014D673458B0, 16 bytes long.
 Data: <&#216;f4gM           > D8 66 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014D67345BD0, 16 bytes long.
 Data: <&#176;f4gM           > B0 66 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014D673460D0, 16 bytes long.
 Data: <&#160; 4gM           > A0 07 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014D673407A0, 40 bytes long.
 Data: <&#208;`4gM   p  iM   > D0 60 34 67 4D 01 00 00 70 0C 0F 69 4D 01 00 00 
{262} normal block at 0x0000014D67346260, 16 bytes long.
 Data: < f4gM           > 90 66 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014D673457C0, 16 bytes long.
 Data: <hf4gM           > 68 66 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014D67341160, 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 0x0000014D67345A40, 16 bytes long.
 Data: <@f4gM           > 40 66 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014D67346640, 992 bytes long.
 Data: <@Z4gM   ` 4gM   > 40 5A 34 67 4D 01 00 00 60 11 34 67 4D 01 00 00 
{94} normal block at 0x0000014D67340DA0, 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 0x0000014D6733D4F0, 16 bytes long.
 Data: <0 4gM           > 30 07 34 67 4D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000014D67340730, 40 bytes long.
 Data: <&#240;&#212;3gM   &#160; 4gM   > F0 D4 33 67 4D 01 00 00 A0 0D 34 67 4D 01 00 00 
{71} normal block at 0x0000014D6733DF40, 16 bytes long.
 Data: < &#234; c&#246;           > 80 EA 03 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014D6733D0E0, 16 bytes long.
 Data: <@&#233; c&#246;           > 40 E9 03 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014D6733DD10, 16 bytes long.
 Data: <&#248;W c&#246;           > F8 57 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014D6733DEF0, 16 bytes long.
 Data: <&#216;W c&#246;           > D8 57 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014D6733DDB0, 16 bytes long.
 Data: <P  c&#246;           > 50 04 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014D6733D270, 16 bytes long.
 Data: <0  c&#246;           > 30 04 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014D6733D8B0, 16 bytes long.
 Data: <&#224;  c&#246;           > E0 02 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014D6733D1D0, 16 bytes long.
 Data: <   c&#246;           > 10 04 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014D6733D5E0, 16 bytes long.
 Data: <p  c&#246;           > 70 04 00 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014D6733DA40, 16 bytes long.
 Data: < &#192;&#254;b&#246;           > 18 C0 FE 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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