Task 38603551

Name MCL1_A28_A25_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND0786_1
Workunit 31557803
Created 10 Apr 2026, 21:17:49 UTC
Sent 10 Apr 2026, 21:17:57 UTC
Report deadline 15 Apr 2026, 21:17:57 UTC
Received 11 Apr 2026, 2:14:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 2 hours 15 min 30 sec
CPU time 2 hours 15 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.49 MB
Peak swap size 9.87 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:04:16 (10860): wrapper (7.9.26016): starting
02:04:16 (10860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
02:04:17 (10860): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:04:17 (10860): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:14:01 (10860): C:/Windows/system32/cmd.exe exited; CPU time 8130.937500
04:14:01 (10860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 115941461 bytes.
Dumping objects ->
{3835240} normal block at 0x000001D39EEFDD60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001D39EEFE2A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001D39D3665F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001D39D366580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001D39D3664A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001D39EFE9140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001D39D3B1C50, 140 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) : {3835151} normal block at 0x000001D39D35E490, 8 bytes long.
 Data: <   &#159;&#211;   > 00 00 10 9F D3 01 00 00 
{3834550} normal block at 0x000001D39D3B1B80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001D39D35F160, 8 bytes long.
 Data: < &#218;4 &#211;   > 20 DA 34 9D D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D39D351950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D39D3524A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D39D367170, 16 bytes long.
 Data: < |6 &#211;           > 88 7C 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D39D367530, 16 bytes long.
 Data: <`|6 &#211;           > 60 7C 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D39D3610E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D39D366B80, 16 bytes long.
 Data: <8|6 &#211;           > 38 7C 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D39D367120, 16 bytes long.
 Data: < |6 &#211;           > 10 7C 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D39D366A90, 16 bytes long.
 Data: <&#232;{6 &#211;           > E8 7B 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D39D366A40, 16 bytes long.
 Data: <&#192;{6 &#211;           > C0 7B 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D39D366660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D39D367490, 16 bytes long.
 Data: <x&#245;4 &#211;           > 78 F5 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D39D360B40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D39D367440, 16 bytes long.
 Data: <P&#245;4 &#211;           > 50 F5 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D39D3670D0, 16 bytes long.
 Data: <(&#245;4 &#211;           > 28 F5 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D39D367080, 16 bytes long.
 Data: < &#245;4 &#211;           > 00 F5 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D39D367260, 16 bytes long.
 Data: <&#216;&#244;4 &#211;           > D8 F4 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D39D3669F0, 16 bytes long.
 Data: <&#176;&#244;4 &#211;           > B0 F4 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D39D366B30, 16 bytes long.
 Data: < &#244;4 &#211;           > 88 F4 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D39D3608A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D39D366EF0, 16 bytes long.
 Data: <`&#244;4 &#211;           > 60 F4 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D39D34F460, 320 bytes long.
 Data: <&#240;n6 &#211;   &#160; 6 &#211;   > F0 6E 36 9D D3 01 00 00 A0 08 36 9D D3 01 00 00 
{278} normal block at 0x000001D39D367850, 16 bytes long.
 Data: <&#160;{6 &#211;           > A0 7B 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D39D366FE0, 16 bytes long.
 Data: <x{6 &#211;           > 78 7B 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D39D3609C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D39D366AE0, 16 bytes long.
 Data: <P{6 &#211;           > 50 7B 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D39D3606C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D39D366EA0, 16 bytes long.
 Data: < z6 &#211;           > 98 7A 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D39D3672B0, 16 bytes long.
 Data: <pz6 &#211;           > 70 7A 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D39D367300, 16 bytes long.
 Data: <Hz6 &#211;           > 48 7A 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D39D367800, 16 bytes long.
 Data: < z6 &#211;           > 20 7A 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D39D3677B0, 16 bytes long.
 Data: <&#248;y6 &#211;           > F8 79 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D39D3669A0, 16 bytes long.
 Data: <&#208;y6 &#211;           > D0 79 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D39D3673A0, 16 bytes long.
 Data: < e6 &#211;           > 10 65 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D39D366510, 40 bytes long.
 Data: <&#160;s6 &#211;   @&#145;&#254;&#158;&#211;   > A0 73 36 9D D3 01 00 00 40 91 FE 9E D3 01 00 00 
{264} normal block at 0x000001D39D367210, 16 bytes long.
 Data: <&#176;y6 &#211;           > B0 79 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D39D367710, 16 bytes long.
 Data: < y6 &#211;           > 88 79 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D39D361440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D39D366E00, 16 bytes long.
 Data: <`y6 &#211;           > 60 79 36 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D39D367960, 992 bytes long.
 Data: < n6 &#211;   @ 6 &#211;   > 00 6E 36 9D D3 01 00 00 40 14 36 9D D3 01 00 00 
{96} normal block at 0x000001D39D360AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D39D35ECB0, 16 bytes long.
 Data: <`&#241;4 &#211;           > 60 F1 34 9D D3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D39D34F160, 40 bytes long.
 Data: <&#176;&#236;5 &#211;   &#224; 6 &#211;   > B0 EC 35 9D D3 01 00 00 E0 0A 36 9D D3 01 00 00 
{73} normal block at 0x000001D39D35E350, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D39D35E300, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D39D35E5D0, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D39D35E620, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D39D35E800, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D39D35E8A0, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D39D35E2B0, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D39D35ED50, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D39D35F200, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D39D35F070, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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