Task 38614908

Name hif2a_2_A28_A04_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND6755_1
Workunit 31567154
Created 17 Apr 2026, 14:00:20 UTC
Sent 17 Apr 2026, 14:00:33 UTC
Report deadline 22 Apr 2026, 14:00:33 UTC
Received 17 Apr 2026, 22:16:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 6 hours 18 min 20 sec
CPU time 6 hours 14 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.19 MB
Peak swap size 4.93 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:45:29 (13128): wrapper (7.9.26016): starting
17:45:29 (13128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
17:45:30 (13128): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:45:30 (13128): 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\8\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\8\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
00:15:00 (13128): C:/Windows/system32/cmd.exe exited; CPU time 22453.140625
00:15:00 (13128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 382280602 bytes.
Dumping objects ->
{3835279} normal block at 0x0000026BDC831120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000026BDC831430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000026BDC830E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000026BDC830C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000026BDC831040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000026BDC8DB540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000026BDC8DCA50, 85 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) : {3835190} normal block at 0x0000026BDAD76750, 8 bytes long.
 Data: <  &#213;&#218;k   > 00 00 D5 DA 6B 02 00 00 
{3834561} normal block at 0x0000026BDC8DCFF0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000026BDAD76CA0, 8 bytes long.
 Data: < U&#159;&#220;k   > 00 55 9F DC 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026BDAD81110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026BDAD6B0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026BDAD82330, 16 bytes long.
 Data: <&#184;7&#216;&#218;k           > B8 37 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026BDAD82060, 16 bytes long.
 Data: < 7&#216;&#218;k           > 90 37 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026BDAD7CF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000026BDAD82AB0, 16 bytes long.
 Data: <h7&#216;&#218;k           > 68 37 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026BDAD822E0, 16 bytes long.
 Data: <@7&#216;&#218;k           > 40 37 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026BDAD82BA0, 16 bytes long.
 Data: < 7&#216;&#218;k           > 18 37 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026BDAD82380, 16 bytes long.
 Data: <&#240;6&#216;&#218;k           > F0 36 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026BDAD7B300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026BDAD82E20, 16 bytes long.
 Data: < ]&#214;&#218;k           > 98 5D D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026BDAD7D6E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026BDAD82A10, 16 bytes long.
 Data: <p]&#214;&#218;k           > 70 5D D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026BDAD828D0, 16 bytes long.
 Data: <H]&#214;&#218;k           > 48 5D D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026BDAD82240, 16 bytes long.
 Data: < ]&#214;&#218;k           > 20 5D D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026BDAD82880, 16 bytes long.
 Data: <&#248;\&#214;&#218;k           > F8 5C D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026BDAD82420, 16 bytes long.
 Data: <&#208;\&#214;&#218;k           > D0 5C D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026BDAD82BF0, 16 bytes long.
 Data: <&#168;\&#214;&#218;k           > A8 5C D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026BDAD7D260, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x0000026BDAD82830, 16 bytes long.
 Data: < \&#214;&#218;k           > 80 5C D6 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026BDAD65C80, 320 bytes long.
 Data: <0(&#216;&#218;k   `&#210;&#215;&#218;k   > 30 28 D8 DA 6B 02 00 00 60 D2 D7 DA 6B 02 00 00 
{271} normal block at 0x0000026BDAD821A0, 16 bytes long.
 Data: <&#208;6&#216;&#218;k           > D0 36 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026BDAD82A60, 16 bytes long.
 Data: <&#168;6&#216;&#218;k           > A8 36 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026BDAD7D5C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026BDAD82010, 16 bytes long.
 Data: < 6&#216;&#218;k           > 80 36 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026BDAD7CDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026BDAD82650, 16 bytes long.
 Data: <&#200;5&#216;&#218;k           > C8 35 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026BDAD82DD0, 16 bytes long.
 Data: <&#160;5&#216;&#218;k           > A0 35 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026BDAD82B50, 16 bytes long.
 Data: <x5&#216;&#218;k           > 78 35 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026BDAD81F20, 16 bytes long.
 Data: <P5&#216;&#218;k           > 50 35 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026BDAD82470, 16 bytes long.
 Data: <(5&#216;&#218;k           > 28 35 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026BDAD82560, 16 bytes long.
 Data: < 5&#216;&#218;k           > 00 35 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026BDAD82920, 16 bytes long.
 Data: < &#185;&#215;&#218;k           > 90 B9 D7 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026BDAD7B990, 40 bytes long.
 Data: < )&#216;&#218;k   @&#181; &#220;k   > 20 29 D8 DA 6B 02 00 00 40 B5 8D DC 6B 02 00 00 
{257} normal block at 0x0000026BDAD81F70, 16 bytes long.
 Data: <&#224;4&#216;&#218;k           > E0 34 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026BDAD82D30, 16 bytes long.
 Data: <&#184;4&#216;&#218;k           > B8 34 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026BDAD7CF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026BDAD82E70, 16 bytes long.
 Data: < 4&#216;&#218;k           > 90 34 D8 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026BDAD83490, 992 bytes long.
 Data: <p.&#216;&#218;k   `&#207;&#215;&#218;k   > 70 2E D8 DA 6B 02 00 00 60 CF D7 DA 6B 02 00 00 
{89} normal block at 0x0000026BDAD7D620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000026BDAD76A70, 16 bytes long.
 Data: < &#186;&#215;&#218;k           > 00 BA D7 DA 6B 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026BDAD7BA00, 40 bytes long.
 Data: <pj&#215;&#218;k    &#214;&#215;&#218;k   > 70 6A D7 DA 6B 02 00 00 20 D6 D7 DA 6B 02 00 00 
{66} normal block at 0x0000026BDAD771F0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026BDAD76F20, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026BDAD76B60, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026BDAD76DE0, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026BDAD76A20, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026BDAD771A0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026BDAD76BB0, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026BDAD76C50, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026BDAD769D0, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026BDAD77150, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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