Task 38602164

Name MCL1_A28_A12_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND3350_0
Workunit 31556617
Created 9 Apr 2026, 22:14:58 UTC
Sent 9 Apr 2026, 22:15:12 UTC
Report deadline 14 Apr 2026, 22:15:12 UTC
Received 10 Apr 2026, 2:05:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 3 hours 50 min 33 sec
CPU time 5 hours 15 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.71 MB
Peak swap size 24.78 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:16:22 (19040): wrapper (7.9.26016): starting
00:16:22 (19040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
00:16:23 (19040): Library/usr/bin/tar.exe exited; CPU time 4851.546875
00:16:23 (19040): 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\70\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\70\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
04:05:16 (19040): C:/Windows/system32/cmd.exe exited; CPU time 14080.421875
04:05:16 (19040): 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: 298044359 bytes.
Dumping objects ->
{3835225} normal block at 0x000001B582FE5650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001B582FE5420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001B582FE53B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001B582FE52D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001B5810AD5A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001B582F882B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001B5810D27D0, 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) : {3835136} normal block at 0x000001B5810A63F0, 8 bytes long.
 Data: <    &#181;   > 00 00 03 81 B5 01 00 00 
{3834534} normal block at 0x000001B5810D2E50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B5810A6990, 8 bytes long.
 Data: < >&#254;&#130;&#181;   > 80 3E FE 82 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B5810ADA40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B5810946E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B5810AEED0, 16 bytes long.
 Data: <8   &#181;           > 38 05 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B5810AF3D0, 16 bytes long.
 Data: <    &#181;           > 10 05 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B5810A99B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B5810AF330, 16 bytes long.
 Data: <&#232;   &#181;           > E8 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B5810AFA60, 16 bytes long.
 Data: <&#192;   &#181;           > C0 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B5810AF2E0, 16 bytes long.
 Data: <    &#181;           > 98 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5810AF470, 16 bytes long.
 Data: <p   &#181;           > 70 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B5810AD140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B5810AF560, 16 bytes long.
 Data: <X&#234;  &#181;           > 58 EA 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B5810A9F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B5810AF4C0, 16 bytes long.
 Data: <0&#234;  &#181;           > 30 EA 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B5810AF290, 16 bytes long.
 Data: < &#234;  &#181;           > 08 EA 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B5810AEE80, 16 bytes long.
 Data: <&#224;&#233;  &#181;           > E0 E9 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B5810AF240, 16 bytes long.
 Data: <&#184;&#233;  &#181;           > B8 E9 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5810AF1F0, 16 bytes long.
 Data: < &#233;  &#181;           > 90 E9 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B5810AECF0, 16 bytes long.
 Data: <h&#233;  &#181;           > 68 E9 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B5810A91D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B5810AF150, 16 bytes long.
 Data: <@&#233;  &#181;           > 40 E9 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B5810AE940, 320 bytes long.
 Data: <P&#241;  &#181;   &#208;&#145;  &#181;   > 50 F1 0A 81 B5 01 00 00 D0 91 0A 81 B5 01 00 00 
{270} normal block at 0x000001B5810AF100, 16 bytes long.
 Data: <P   &#181;           > 50 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B5810AF740, 16 bytes long.
 Data: <(   &#181;           > 28 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B5810A9BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B5810AF5B0, 16 bytes long.
 Data: <    &#181;           > 00 04 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B5810A9650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B5810AEE30, 16 bytes long.
 Data: <H   &#181;           > 48 03 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5810AFB50, 16 bytes long.
 Data: <    &#181;           > 20 03 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B5810AF060, 16 bytes long.
 Data: <&#248;   &#181;           > F8 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5810AEDE0, 16 bytes long.
 Data: <&#208;   &#181;           > D0 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5810AF970, 16 bytes long.
 Data: <&#168;   &#181;           > A8 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B5810AFB00, 16 bytes long.
 Data: <    &#181;           > 80 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B5810AECA0, 16 bytes long.
 Data: <p&#211;  &#181;           > 70 D3 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B5810AD370, 40 bytes long.
 Data: <&#160;&#236;  &#181;   &#176;&#130;&#248;&#130;&#181;   > A0 EC 0A 81 B5 01 00 00 B0 82 F8 82 B5 01 00 00 
{256} normal block at 0x000001B5810AF010, 16 bytes long.
 Data: <`   &#181;           > 60 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B5810AEF70, 16 bytes long.
 Data: <8   &#181;           > 38 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B5810A9FB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B5810AF0B0, 16 bytes long.
 Data: <    &#181;           > 10 02 0B 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B5810B0210, 992 bytes long.
 Data: <&#176;&#240;  &#181;   &#176;&#159;  &#181;   > B0 F0 0A 81 B5 01 00 00 B0 9F 0A 81 B5 01 00 00 
{88} normal block at 0x000001B5810A9B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B5810A67B0, 16 bytes long.
 Data: < &#210;  &#181;           > 20 D2 0A 81 B5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B5810AD220, 40 bytes long.
 Data: <&#176;g  &#181;   0&#155;  &#181;   > B0 67 0A 81 B5 01 00 00 30 9B 0A 81 B5 01 00 00 
{65} normal block at 0x000001B5810A5EA0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B5810A66C0, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B5810A6760, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B5810A63A0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B5810A6620, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B5810A69E0, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B5810A6940, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B5810A68F0, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B5810A65D0, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B5810A6800, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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