Task 38604354

Name MCL1_A26_A35_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND6934_0
Workunit 31558488
Created 11 Apr 2026, 22:42:53 UTC
Sent 11 Apr 2026, 22:42:56 UTC
Report deadline 16 Apr 2026, 22:42:56 UTC
Received 12 Apr 2026, 2:39:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 3 hours 50 min 57 sec
CPU time 3 hours 49 min 28 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 470.46 MB
Peak swap size 6.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:49:09 (244696): wrapper (7.9.26016): starting
18:49:09 (244696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
18:49:10 (244696): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:49:10 (244696): 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
22:39:28 (244696): C:/Windows/system32/cmd.exe exited; CPU time 13768.546875
22:39:28 (244696): 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: 220541973 bytes.
Dumping objects ->
{3835316} normal block at 0x000001A143D3AF40, 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 0x000001A143D15210, 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 0x000001A143D15130, 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 0x000001A143D14F00, 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 0x000001A143D14F70, 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 0x000001A145B2A420, 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 0x000001A143D0B7E0, 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 0x000001A143D0DF90, 8 bytes long.
 Data: <  %D&#161;   > 00 00 25 44 A1 01 00 00 
{3834584} normal block at 0x000001A143D0A7F0, 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 0x000001A143D0DEA0, 8 bytes long.
 Data: <&#192;&#217;&#207;C&#161;   > C0 D9 CF 43 A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A143D00DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A143D02050, 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 0x000001A143D15E40, 16 bytes long.
 Data: < m&#209;C&#161;           > 18 6D D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A143D16660, 16 bytes long.
 Data: <&#240;l&#209;C&#161;           > F0 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A143D11560, 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 0x000001A143D15EE0, 16 bytes long.
 Data: <&#200;l&#209;C&#161;           > C8 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A143D167F0, 16 bytes long.
 Data: <&#160;l&#209;C&#161;           > A0 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A143D16930, 16 bytes long.
 Data: <xl&#209;C&#161;           > 78 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A143D16890, 16 bytes long.
 Data: <Pl&#209;C&#161;           > 50 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A143D154B0, 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 0x000001A143D164D0, 16 bytes long.
 Data: < &#245;&#207;C&#161;           > 18 F5 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A143D115C0, 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 0x000001A143D15C60, 16 bytes long.
 Data: <&#240;&#244;&#207;C&#161;           > F0 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A143D15DA0, 16 bytes long.
 Data: <&#200;&#244;&#207;C&#161;           > C8 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A143D15C10, 16 bytes long.
 Data: <&#160;&#244;&#207;C&#161;           > A0 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A143D15A80, 16 bytes long.
 Data: <x&#244;&#207;C&#161;           > 78 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A143D15D50, 16 bytes long.
 Data: <P&#244;&#207;C&#161;           > 50 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A143D16070, 16 bytes long.
 Data: <(&#244;&#207;C&#161;           > 28 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A143D11260, 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 0x000001A143D15B70, 16 bytes long.
 Data: < &#244;&#207;C&#161;           > 00 F4 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A143CFF400, 320 bytes long.
 Data: <p[&#209;C&#161;   ` &#209;C&#161;   > 70 5B D1 43 A1 01 00 00 60 12 D1 43 A1 01 00 00 
{275} normal block at 0x000001A143D16570, 16 bytes long.
 Data: <0l&#209;C&#161;           > 30 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A143D16200, 16 bytes long.
 Data: < l&#209;C&#161;           > 08 6C D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A143D111A0, 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 0x000001A143D15B20, 16 bytes long.
 Data: <&#224;k&#209;C&#161;           > E0 6B D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A143D10F00, 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 0x000001A143D15F80, 16 bytes long.
 Data: <(k&#209;C&#161;           > 28 6B D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A143D15D00, 16 bytes long.
 Data: < k&#209;C&#161;           > 00 6B D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A143D166B0, 16 bytes long.
 Data: <&#216;j&#209;C&#161;           > D8 6A D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A143D16700, 16 bytes long.
 Data: <&#176;j&#209;C&#161;           > B0 6A D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A143D15CB0, 16 bytes long.
 Data: < j&#209;C&#161;           > 88 6A D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A143D16020, 16 bytes long.
 Data: <`j&#209;C&#161;           > 60 6A D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A143D15E90, 16 bytes long.
 Data: <`S&#209;C&#161;           > 60 53 D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A143D15360, 40 bytes long.
 Data: < ^&#209;C&#161;    &#164;&#178;E&#161;   > 90 5E D1 43 A1 01 00 00 20 A4 B2 45 A1 01 00 00 
{261} normal block at 0x000001A143D16520, 16 bytes long.
 Data: <@j&#209;C&#161;           > 40 6A D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A143D15FD0, 16 bytes long.
 Data: < j&#209;C&#161;           > 18 6A D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A143D117A0, 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 0x000001A143D16840, 16 bytes long.
 Data: <&#240;i&#209;C&#161;           > F0 69 D1 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A143D169F0, 992 bytes long.
 Data: <@h&#209;C&#161;   &#160; &#209;C&#161;   > 40 68 D1 43 A1 01 00 00 A0 17 D1 43 A1 01 00 00 
{93} normal block at 0x000001A143D110E0, 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 0x000001A143D0D450, 16 bytes long.
 Data: <P&#230;&#207;C&#161;           > 50 E6 CF 43 A1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A143CFE650, 40 bytes long.
 Data: <P&#212;&#208;C&#161;   &#224; &#209;C&#161;   > 50 D4 D0 43 A1 01 00 00 E0 10 D1 43 A1 01 00 00 
{70} normal block at 0x000001A143D0D7C0, 16 bytes long.
 Data: < &#234;&#200;2&#247;           > 80 EA C8 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A143D0D860, 16 bytes long.
 Data: <@&#233;&#200;2&#247;           > 40 E9 C8 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A143D0DBD0, 16 bytes long.
 Data: <&#248;W&#197;2&#247;           > F8 57 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A143D0DB30, 16 bytes long.
 Data: <&#216;W&#197;2&#247;           > D8 57 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A143D0D310, 16 bytes long.
 Data: <P &#197;2&#247;           > 50 04 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A143D0DF40, 16 bytes long.
 Data: <0 &#197;2&#247;           > 30 04 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A143D0D720, 16 bytes long.
 Data: <&#224; &#197;2&#247;           > E0 02 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A143D0D2C0, 16 bytes long.
 Data: <  &#197;2&#247;           > 10 04 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A143D0D9F0, 16 bytes long.
 Data: <p &#197;2&#247;           > 70 04 C5 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A143D0DB80, 16 bytes long.
 Data: < &#192;&#195;2&#247;           > 18 C0 C3 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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