Task 38618678

Name hif2a_2_A34_A04_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND3998_0
Workunit 31570130
Created 18 Apr 2026, 14:49:52 UTC
Sent 18 Apr 2026, 14:49:58 UTC
Report deadline 23 Apr 2026, 14:49:58 UTC
Received 18 Apr 2026, 17:39:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 2 hours 48 min 3 sec
CPU time 2 hours 35 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.59 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:50:41 (20756): wrapper (7.9.26016): starting
09:50:41 (20756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
09:50:42 (20756): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:50:42 (20756): 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\25\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\25\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
12:38:51 (20756): C:/Windows/system32/cmd.exe exited; CPU time 9326.296875
12:38:51 (20756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 154276965 bytes.
Dumping objects ->
{3835506} normal block at 0x000002172C5E62F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000002172C5E6280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000002172C5E61A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x000002172C5E6210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x000002172C5E66E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x000002172E3A7CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835418} normal block at 0x000002172C5DD560, 8 bytes long.
 Data: <  Y,    > 00 00 59 2C 17 02 00 00 
{3833951} normal block at 0x000002172C5DDB50, 8 bytes long.
 Data: <@&#213;\,    > 40 D5 5C 2C 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002172C5D07F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002172C5D24D0, 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 0x000002172C5E5220, 16 bytes long.
 Data: < _^,            > 08 5F 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002172C5E4EB0, 16 bytes long.
 Data: <&#224;^^,            > E0 5E 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002172C5E0BA0, 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 0x000002172C5E4F50, 16 bytes long.
 Data: <&#184;^^,            > B8 5E 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002172C5E4E10, 16 bytes long.
 Data: < ^^,            > 90 5E 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002172C5E5360, 16 bytes long.
 Data: <h^^,            > 68 5E 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002172C5E4DC0, 16 bytes long.
 Data: <@^^,            > 40 5E 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002172C5E6520, 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 0x000002172C5E4D20, 16 bytes long.
 Data: < &#240;\,            > 98 F0 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002172C5E0D20, 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 0x000002172C5E4C80, 16 bytes long.
 Data: <p&#240;\,            > 70 F0 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002172C5E4FA0, 16 bytes long.
 Data: <H&#240;\,            > 48 F0 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002172C5E4C30, 16 bytes long.
 Data: < &#240;\,            > 20 F0 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002172C5E4BE0, 16 bytes long.
 Data: <&#248;&#239;\,            > F8 EF 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002172C5E4B90, 16 bytes long.
 Data: <&#208;&#239;\,            > D0 EF 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002172C5E5400, 16 bytes long.
 Data: <&#168;&#239;\,            > A8 EF 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002172C5E12C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002172C5E4960, 16 bytes long.
 Data: < &#239;\,            > 80 EF 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002172C5CEF80, 320 bytes long.
 Data: <`I^,    &#192; ^,    > 60 49 5E 2C 17 02 00 00 C0 12 5E 2C 17 02 00 00 
{271} normal block at 0x000002172C5E54F0, 16 bytes long.
 Data: < ^^,            > 20 5E 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002172C5E4B40, 16 bytes long.
 Data: <&#248;]^,            > F8 5D 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002172C5E0600, 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 0x000002172C5E4A00, 16 bytes long.
 Data: <&#208;]^,            > D0 5D 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002172C5E0C60, 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 0x000002172C5E49B0, 16 bytes long.
 Data: < ]^,            > 18 5D 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002172C5E4FF0, 16 bytes long.
 Data: <&#240;\^,            > F0 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002172C5E48C0, 16 bytes long.
 Data: <&#200;\^,            > C8 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002172C5E4A50, 16 bytes long.
 Data: <&#160;\^,            > A0 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002172C5E51D0, 16 bytes long.
 Data: <x\^,            > 78 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002172C5E4CD0, 16 bytes long.
 Data: <P\^,            > 50 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002172C5E4820, 16 bytes long.
 Data: < &#236;\,            > 80 EC 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002172C5CEC80, 40 bytes long.
 Data: < H^,    &#176;|:.    > 20 48 5E 2C 17 02 00 00 B0 7C 3A 2E 17 02 00 00 
{257} normal block at 0x000002172C5E4D70, 16 bytes long.
 Data: <0\^,            > 30 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002172C5E5130, 16 bytes long.
 Data: < \^,            > 08 5C 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002172C5E1260, 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 0x000002172C5E55E0, 16 bytes long.
 Data: <&#224;[^,            > E0 5B 5E 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002172C5E5BE0, 992 bytes long.
 Data: <&#224;U^,    ` ^,    > E0 55 5E 2C 17 02 00 00 60 12 5E 2C 17 02 00 00 
{89} normal block at 0x000002172C5E0540, 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 0x000002172C5DD2E0, 16 bytes long.
 Data: <@&#196;\,            > 40 C4 5C 2C 17 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002172C5CC440, 40 bytes long.
 Data: <&#224;&#210;],    @ ^,    > E0 D2 5D 2C 17 02 00 00 40 05 5E 2C 17 02 00 00 
{66} normal block at 0x000002172C5DDDD0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002172C5DDA10, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002172C5DD290, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002172C5DD1F0, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002172C5DDC40, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002172C5DD1A0, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002172C5DD150, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002172C5DDCE0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002172C5DD8D0, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002172C5DD330, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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