Task 38622917

Name hif2a_A39_A13_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND6594_1
Workunit 31564641
Created 21 Apr 2026, 1:40:42 UTC
Sent 21 Apr 2026, 1:40:48 UTC
Report deadline 26 Apr 2026, 1:40:48 UTC
Received 21 Apr 2026, 6:32:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628139
Run time 3 hours 10 min 43 sec
CPU time 2 hours 31 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,066.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.09 MB
Peak swap size 4.94 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:22:01 (2036): wrapper (7.9.26016): starting
06:22:01 (2036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
06:22:02 (2036): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:22:02 (2036): 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
09:32:05 (2036): C:/Windows/system32/cmd.exe exited; CPU time 9076.890625
09:32:05 (2036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 143456431 bytes.
Dumping objects ->
{3835603} normal block at 0x000001D6389ED000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835592} normal block at 0x000001D6389ED2A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000001D636E105A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835570} normal block at 0x000001D636E101B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001D636E10610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835528} normal block at 0x000001D638A37A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x000001D638A4E660, 102 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) : {3835514} normal block at 0x000001D636E0DE30, 8 bytes long.
 Data: <   7&#214;   > 00 00 0F 37 D6 01 00 00 
{3834714} normal block at 0x000001D638A4EBE0, 102 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 0x000001D636E0DD90, 8 bytes long.
 Data: < &#208;&#230;6&#214;   > 90 D0 E6 36 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D636E02320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D636DFE6C0, 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 0x000001D636E15F40, 16 bytes long.
 Data: <(h&#225;6&#214;           > 28 68 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D636E16260, 16 bytes long.
 Data: < h&#225;6&#214;           > 00 68 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D636E11380, 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 0x000001D636E163F0, 16 bytes long.
 Data: <&#216;g&#225;6&#214;           > D8 67 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D636E15EF0, 16 bytes long.
 Data: <&#176;g&#225;6&#214;           > B0 67 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D636E15E00, 16 bytes long.
 Data: < g&#225;6&#214;           > 88 67 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D636E15A40, 16 bytes long.
 Data: <`g&#225;6&#214;           > 60 67 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D636E106F0, 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 0x000001D636E16210, 16 bytes long.
 Data: <8 &#224;6&#214;           > 38 02 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D636E114A0, 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 0x000001D636E15D60, 16 bytes long.
 Data: <  &#224;6&#214;           > 10 02 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D636E16120, 16 bytes long.
 Data: <&#232; &#224;6&#214;           > E8 01 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D636E162B0, 16 bytes long.
 Data: <&#192; &#224;6&#214;           > C0 01 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D636E15C20, 16 bytes long.
 Data: <  &#224;6&#214;           > 98 01 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D636E15B80, 16 bytes long.
 Data: <p &#224;6&#214;           > 70 01 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D636E16080, 16 bytes long.
 Data: <H &#224;6&#214;           > 48 01 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D636E10DE0, 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 0x000001D636E15770, 16 bytes long.
 Data: <  &#224;6&#214;           > 20 01 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D636E00120, 320 bytes long.
 Data: <pW&#225;6&#214;   &#224; &#225;6&#214;   > 70 57 E1 36 D6 01 00 00 E0 0D E1 36 D6 01 00 00 
{275} normal block at 0x000001D636E15900, 16 bytes long.
 Data: <@g&#225;6&#214;           > 40 67 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D636E15810, 16 bytes long.
 Data: < g&#225;6&#214;           > 18 67 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D636E109C0, 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 0x000001D636E15E50, 16 bytes long.
 Data: <&#240;f&#225;6&#214;           > F0 66 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D636E118C0, 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 0x000001D636E157C0, 16 bytes long.
 Data: <8f&#225;6&#214;           > 38 66 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D636E15D10, 16 bytes long.
 Data: < f&#225;6&#214;           > 10 66 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D636E156D0, 16 bytes long.
 Data: <&#232;e&#225;6&#214;           > E8 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D636E15A90, 16 bytes long.
 Data: <&#192;e&#225;6&#214;           > C0 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D636E15720, 16 bytes long.
 Data: < e&#225;6&#214;           > 98 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D636E15CC0, 16 bytes long.
 Data: <pe&#225;6&#214;           > 70 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D636E15DB0, 16 bytes long.
 Data: <` &#225;6&#214;           > 60 00 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D636E10060, 40 bytes long.
 Data: <&#176;]&#225;6&#214;   @z&#163;8&#214;   > B0 5D E1 36 D6 01 00 00 40 7A A3 38 D6 01 00 00 
{261} normal block at 0x000001D636E16170, 16 bytes long.
 Data: <Pe&#225;6&#214;           > 50 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D636E159A0, 16 bytes long.
 Data: <(e&#225;6&#214;           > 28 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D636E110E0, 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 0x000001D636E163A0, 16 bytes long.
 Data: < e&#225;6&#214;           > 00 65 E1 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D636E16500, 992 bytes long.
 Data: <&#160;c&#225;6&#214;   &#224; &#225;6&#214;   > A0 63 E1 36 D6 01 00 00 E0 10 E1 36 D6 01 00 00 
{93} normal block at 0x000001D636E10F00, 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 0x000001D636E0DD40, 16 bytes long.
 Data: <P &#224;6&#214;           > 50 12 E0 36 D6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D636E01250, 40 bytes long.
 Data: <@&#221;&#224;6&#214;     &#225;6&#214;   > 40 DD E0 36 D6 01 00 00 00 0F E1 36 D6 01 00 00 
{70} normal block at 0x000001D636E0DC00, 16 bytes long.
 Data: < &#234;&#199;n&#247;           > 80 EA C7 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D636E0DAC0, 16 bytes long.
 Data: <@&#233;&#199;n&#247;           > 40 E9 C7 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D636E0D750, 16 bytes long.
 Data: <&#248;W&#196;n&#247;           > F8 57 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D636E0D160, 16 bytes long.
 Data: <&#216;W&#196;n&#247;           > D8 57 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D636E0DA70, 16 bytes long.
 Data: <P &#196;n&#247;           > 50 04 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D636E0D3E0, 16 bytes long.
 Data: <0 &#196;n&#247;           > 30 04 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D636E0DBB0, 16 bytes long.
 Data: <&#224; &#196;n&#247;           > E0 02 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D636E0D840, 16 bytes long.
 Data: <  &#196;n&#247;           > 10 04 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D636E0D110, 16 bytes long.
 Data: <p &#196;n&#247;           > 70 04 C4 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D636E0DCA0, 16 bytes long.
 Data: < &#192;&#194;n&#247;           > 18 C0 C2 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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