Task 38601118

Name MCL1_A26_A40_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND2504_0
Workunit 31555743
Created 9 Apr 2026, 10:36:42 UTC
Sent 9 Apr 2026, 10:36:47 UTC
Report deadline 14 Apr 2026, 10:36:47 UTC
Received 9 Apr 2026, 21:43:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 2 hours 51 min 12 sec
CPU time 2 hours 35 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.89 MB
Peak swap size 9.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:51:50 (14508): wrapper (7.9.26016): starting
20:51:50 (14508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
20:51:51 (14508): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:51:51 (14508): 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\1\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\1\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
23:41:49 (14508): C:/Windows/system32/cmd.exe exited; CPU time 9349.656250
23:41:49 (14508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 139872223 bytes.
Dumping objects ->
{3835250} normal block at 0x000002D1CA29A4C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002D1CA2708D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002D1CA270550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000002D1CA270860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002D1CA2709B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002D1CBF24620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000002D1CA2603D0, 235 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) : {3835161} normal block at 0x000002D1CA26D790, 8 bytes long.
 Data: <   &#202;&#209;   > 00 00 1D CA D1 02 00 00 
{3834559} normal block at 0x000002D1CA274F10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002D1CA26D600, 8 bytes long.
 Data: <&#208;H&#248;&#203;&#209;   > D0 48 F8 CB D1 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002D1CA260920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D1CA261E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002D1CA2763B0, 16 bytes long.
 Data: < g'&#202;&#209;           > 98 67 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D1CA275D70, 16 bytes long.
 Data: <pg'&#202;&#209;           > 70 67 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D1CA270D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002D1CA275FA0, 16 bytes long.
 Data: <Hg'&#202;&#209;           > 48 67 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D1CA2762C0, 16 bytes long.
 Data: < g'&#202;&#209;           > 20 67 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D1CA275F50, 16 bytes long.
 Data: <&#248;f'&#202;&#209;           > F8 66 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D1CA275780, 16 bytes long.
 Data: <&#208;f'&#202;&#209;           > D0 66 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D1CA270400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002D1CA275C30, 16 bytes long.
 Data: <H&#181;%&#202;&#209;           > 48 B5 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D1CA270CE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002D1CA276130, 16 bytes long.
 Data: < &#181;%&#202;&#209;           > 20 B5 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D1CA275D20, 16 bytes long.
 Data: <&#248;&#180;%&#202;&#209;           > F8 B4 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D1CA276360, 16 bytes long.
 Data: <&#208;&#180;%&#202;&#209;           > D0 B4 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D1CA275A50, 16 bytes long.
 Data: <&#168;&#180;%&#202;&#209;           > A8 B4 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D1CA275AF0, 16 bytes long.
 Data: < &#180;%&#202;&#209;           > 80 B4 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D1CA275F00, 16 bytes long.
 Data: <X&#180;%&#202;&#209;           > 58 B4 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D1CA271400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002D1CA275A00, 16 bytes long.
 Data: <0&#180;%&#202;&#209;           > 30 B4 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D1CA25B430, 320 bytes long.
 Data: < Z'&#202;&#209;     '&#202;&#209;   > 00 5A 27 CA D1 02 00 00 00 14 27 CA D1 02 00 00 
{273} normal block at 0x000002D1CA275CD0, 16 bytes long.
 Data: <&#176;f'&#202;&#209;           > B0 66 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D1CA275960, 16 bytes long.
 Data: < f'&#202;&#209;           > 88 66 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D1CA2713A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002D1CA275EB0, 16 bytes long.
 Data: <`f'&#202;&#209;           > 60 66 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D1CA2715E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002D1CA275E60, 16 bytes long.
 Data: <&#168;e'&#202;&#209;           > A8 65 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D1CA275DC0, 16 bytes long.
 Data: < e'&#202;&#209;           > 80 65 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D1CA2759B0, 16 bytes long.
 Data: <Xe'&#202;&#209;           > 58 65 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D1CA275910, 16 bytes long.
 Data: <0e'&#202;&#209;           > 30 65 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D1CA275820, 16 bytes long.
 Data: < e'&#202;&#209;           > 08 65 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D1CA2760E0, 16 bytes long.
 Data: <&#224;d'&#202;&#209;           > E0 64 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D1CA276310, 16 bytes long.
 Data: <  '&#202;&#209;           > 20 0A 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D1CA270A20, 40 bytes long.
 Data: < c'&#202;&#209;    F&#242;&#203;&#209;   > 10 63 27 CA D1 02 00 00 20 46 F2 CB D1 02 00 00 
{259} normal block at 0x000002D1CA275730, 16 bytes long.
 Data: <&#192;d'&#202;&#209;           > C0 64 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D1CA275870, 16 bytes long.
 Data: < d'&#202;&#209;           > 98 64 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D1CA271460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002D1CA275E10, 16 bytes long.
 Data: <pd'&#202;&#209;           > 70 64 27 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D1CA276470, 992 bytes long.
 Data: < ^'&#202;&#209;   ` '&#202;&#209;   > 10 5E 27 CA D1 02 00 00 60 14 27 CA D1 02 00 00 
{91} normal block at 0x000002D1CA271280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002D1CA26D740, 16 bytes long.
 Data: <&#176;&#216;%&#202;&#209;           > B0 D8 25 CA D1 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002D1CA25D8B0, 40 bytes long.
 Data: <@&#215;&&#202;&#209;     '&#202;&#209;   > 40 D7 26 CA D1 02 00 00 80 12 27 CA D1 02 00 00 
{68} normal block at 0x000002D1CA26DC40, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D1CA26D4C0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D1CA26D2E0, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D1CA26D970, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D1CA26D380, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D1CA26DE20, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D1CA26DF10, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D1CA26DA60, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D1CA26E0A0, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D1CA26D6A0, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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