Task 38600802

Name MCL1_A19_A23_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND0627_0
Workunit 31555466
Created 9 Apr 2026, 7:24:52 UTC
Sent 9 Apr 2026, 7:24:57 UTC
Report deadline 14 Apr 2026, 7:24:57 UTC
Received 9 Apr 2026, 11:08:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 3 hours 41 min 26 sec
CPU time 3 hours 40 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.07 MB
Peak swap size 6.52 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:26:58 (185524): wrapper (7.9.26016): starting
03:26:58 (185524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
03:26:59 (185524): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:26:59 (185524): 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
07:07:48 (185524): C:/Windows/system32/cmd.exe exited; CPU time 13207.281250
07:07:48 (185524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 209984675 bytes.
Dumping objects ->
{3835316} normal block at 0x00000171E416ADF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000171E4144F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x00000171E4144F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000171E4145520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x00000171E4145440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x00000171E5E19AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000171E413B3A0, 201 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) : {3835227} normal block at 0x00000171E413DCC0, 8 bytes long.
 Data: <  a&#228;q   > 00 00 61 E4 71 01 00 00 
{3834584} normal block at 0x00000171E413B5C0, 201 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 0x00000171E413DC20, 8 bytes long.
 Data: <&#192;&#217; &#228;q   > C0 D9 12 E4 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000171E4131030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000171E4131E10, 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 0x00000171E4146890, 16 bytes long.
 Data: < m &#228;q           > 18 6D 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000171E41462A0, 16 bytes long.
 Data: <&#240;l &#228;q           > F0 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171E4141620, 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 0x00000171E4145F30, 16 bytes long.
 Data: <&#200;l &#228;q           > C8 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171E4145C10, 16 bytes long.
 Data: <&#160;l &#228;q           > A0 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000171E4146200, 16 bytes long.
 Data: <xl &#228;q           > 78 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171E4146750, 16 bytes long.
 Data: <Pl &#228;q           > 50 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171E41454B0, 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 0x00000171E4146020, 16 bytes long.
 Data: < &#245; &#228;q           > 18 F5 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171E4141440, 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 0x00000171E41465C0, 16 bytes long.
 Data: <&#240;&#244; &#228;q           > F0 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000171E41466B0, 16 bytes long.
 Data: <&#200;&#244; &#228;q           > C8 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171E41461B0, 16 bytes long.
 Data: <&#160;&#244; &#228;q           > A0 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171E4146480, 16 bytes long.
 Data: <x&#244; &#228;q           > 78 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171E4146570, 16 bytes long.
 Data: <P&#244; &#228;q           > 50 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000171E4146390, 16 bytes long.
 Data: <(&#244; &#228;q           > 28 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171E4141080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000171E4145D50, 16 bytes long.
 Data: < &#244; &#228;q           > 00 F4 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171E412F400, 320 bytes long.
 Data: <P] &#228;q      &#228;q   > 50 5D 14 E4 71 01 00 00 80 10 14 E4 71 01 00 00 
{275} normal block at 0x00000171E4145C60, 16 bytes long.
 Data: <0l &#228;q           > 30 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171E41467A0, 16 bytes long.
 Data: < l &#228;q           > 08 6C 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171E4140F00, 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 0x00000171E4146700, 16 bytes long.
 Data: <&#224;k &#228;q           > E0 6B 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000171E4141740, 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 0x00000171E4146110, 16 bytes long.
 Data: <(k &#228;q           > 28 6B 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000171E4145DA0, 16 bytes long.
 Data: < k &#228;q           > 00 6B 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000171E4145B20, 16 bytes long.
 Data: <&#216;j &#228;q           > D8 6A 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171E4145A30, 16 bytes long.
 Data: <&#176;j &#228;q           > B0 6A 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000171E4145BC0, 16 bytes long.
 Data: < j &#228;q           > 88 6A 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171E4146840, 16 bytes long.
 Data: <`j &#228;q           > 60 6A 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000171E4145EE0, 16 bytes long.
 Data: <&#160;Q &#228;q           > A0 51 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000171E41451A0, 40 bytes long.
 Data: <&#224;^ &#228;q   &#160;&#154;&#225;&#229;q   > E0 5E 14 E4 71 01 00 00 A0 9A E1 E5 71 01 00 00 
{261} normal block at 0x00000171E4146250, 16 bytes long.
 Data: <@j &#228;q           > 40 6A 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000171E4146520, 16 bytes long.
 Data: < j &#228;q           > 18 6A 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000171E4141DA0, 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 0x00000171E41464D0, 16 bytes long.
 Data: <&#240;i &#228;q           > F0 69 14 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000171E41469F0, 992 bytes long.
 Data: <&#208;d &#228;q   &#160;  &#228;q   > D0 64 14 E4 71 01 00 00 A0 1D 14 E4 71 01 00 00 
{93} normal block at 0x00000171E41410E0, 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 0x00000171E413DA40, 16 bytes long.
 Data: <P&#230; &#228;q           > 50 E6 12 E4 71 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000171E412E650, 40 bytes long.
 Data: <@&#218; &#228;q   &#224;  &#228;q   > 40 DA 13 E4 71 01 00 00 E0 10 14 E4 71 01 00 00 
{70} normal block at 0x00000171E413D9F0, 16 bytes long.
 Data: < &#234;&#236;U&#247;           > 80 EA EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000171E413D8B0, 16 bytes long.
 Data: <@&#233;&#236;U&#247;           > 40 E9 EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000171E413DBD0, 16 bytes long.
 Data: <&#248;W&#233;U&#247;           > F8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000171E413D220, 16 bytes long.
 Data: <&#216;W&#233;U&#247;           > D8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000171E413DB80, 16 bytes long.
 Data: <P &#233;U&#247;           > 50 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000171E413D630, 16 bytes long.
 Data: <0 &#233;U&#247;           > 30 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000171E413D4F0, 16 bytes long.
 Data: <&#224; &#233;U&#247;           > E0 02 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000171E413D720, 16 bytes long.
 Data: <  &#233;U&#247;           > 10 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000171E413D5E0, 16 bytes long.
 Data: <p &#233;U&#247;           > 70 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000171E413D860, 16 bytes long.
 Data: < &#192;&#231;U&#247;           > 18 C0 E7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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