Task 38608416

Name hif2a_A01_A11_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND3415_1
Workunit 31561718
Created 14 Apr 2026, 15:59:57 UTC
Sent 14 Apr 2026, 16:01:35 UTC
Report deadline 19 Apr 2026, 16:01:35 UTC
Received 14 Apr 2026, 21:25:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 26 min 18 sec
CPU time 2 hours 26 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 408.84 MB
Peak swap size 6.58 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:04:08 (18448): wrapper (7.9.26016): starting
21:04:08 (18448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
21:04:09 (18448): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:04:09 (18448): 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
23:25:35 (18448): C:/Windows/system32/cmd.exe exited; CPU time 8778.218750
23:25:35 (18448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 111451651 bytes.
Dumping objects ->
{3835214} normal block at 0x000002281F8D08B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002281F8D0B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002281F8D13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x000002281F8D1090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002281F8D1020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x000002281F99C000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x000002281DE8F770, 140 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) : {3835125} normal block at 0x000002281DE179D0, 8 bytes long.
 Data: <  &#223; (   > 00 00 DF 1D 28 02 00 00 
{3834527} normal block at 0x000002281DE8FB80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002281DE17610, 8 bytes long.
 Data: < &#195;&#231; (   > 00 C3 E7 1D 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002281DE20CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002281DE0A990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002281DE22070, 16 bytes long.
 Data: <&#168;4&#226; (           > A8 34 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002281DE22840, 16 bytes long.
 Data: < 4&#226; (           > 80 34 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002281DE1DF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002281DE21FD0, 16 bytes long.
 Data: <X4&#226; (           > 58 34 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002281DE21F80, 16 bytes long.
 Data: <04&#226; (           > 30 34 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002281DE21F30, 16 bytes long.
 Data: < 4&#226; (           > 08 34 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002281DE21EE0, 16 bytes long.
 Data: <&#224;3&#226; (           > E0 33 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002281DE1C580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002281DE21E90, 16 bytes long.
 Data: <&#184;&#208;&#225; (           > B8 D0 E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002281DE1D7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002281DE227F0, 16 bytes long.
 Data: < &#208;&#225; (           > 90 D0 E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002281DE22340, 16 bytes long.
 Data: <h&#208;&#225; (           > 68 D0 E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002281DE22700, 16 bytes long.
 Data: <@&#208;&#225; (           > 40 D0 E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002281DE22480, 16 bytes long.
 Data: < &#208;&#225; (           > 18 D0 E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002281DE21E40, 16 bytes long.
 Data: <&#240;&#207;&#225; (           > F0 CF E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002281DE21DA0, 16 bytes long.
 Data: <&#200;&#207;&#225; (           > C8 CF E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002281DE1D790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002281DE22980, 16 bytes long.
 Data: <&#160;&#207;&#225; (           > A0 CF E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002281DE1CFA0, 320 bytes long.
 Data: < )&#226; (    &#215;&#225; (   > 80 29 E2 1D 28 02 00 00 90 D7 E1 1D 28 02 00 00 
{268} normal block at 0x000002281DE21CB0, 16 bytes long.
 Data: <&#192;3&#226; (           > C0 33 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002281DE22200, 16 bytes long.
 Data: < 3&#226; (           > 98 33 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002281DE1D310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002281DE227A0, 16 bytes long.
 Data: <p3&#226; (           > 70 33 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002281DE1D910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002281DE21DF0, 16 bytes long.
 Data: <&#184;2&#226; (           > B8 32 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002281DE22B10, 16 bytes long.
 Data: < 2&#226; (           > 90 32 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002281DE225C0, 16 bytes long.
 Data: <h2&#226; (           > 68 32 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002281DE22520, 16 bytes long.
 Data: <@2&#226; (           > 40 32 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002281DE223E0, 16 bytes long.
 Data: < 2&#226; (           > 18 32 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002281DE221B0, 16 bytes long.
 Data: <&#240;1&#226; (           > F0 31 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002281DE22AC0, 16 bytes long.
 Data: <&#208;&#191;&#225; (           > D0 BF E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002281DE1BFD0, 40 bytes long.
 Data: <&#192;*&#226; (    &#192;  (   > C0 2A E2 1D 28 02 00 00 00 C0 99 1F 28 02 00 00 
{254} normal block at 0x000002281DE22110, 16 bytes long.
 Data: <&#208;1&#226; (           > D0 31 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002281DE226B0, 16 bytes long.
 Data: <&#168;1&#226; (           > A8 31 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002281DE1DB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002281DE222A0, 16 bytes long.
 Data: < 1&#226; (           > 80 31 E2 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002281DE23180, 992 bytes long.
 Data: <&#160;"&#226; (   P&#219;&#225; (   > A0 22 E2 1D 28 02 00 00 50 DB E1 1D 28 02 00 00 
{86} normal block at 0x000002281DE1D9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002281DE17700, 16 bytes long.
 Data: <&#224;&#194;&#225; (           > E0 C2 E1 1D 28 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002281DE1C2E0, 40 bytes long.
 Data: < w&#225; (   &#208;&#217;&#225; (   > 00 77 E1 1D 28 02 00 00 D0 D9 E1 1D 28 02 00 00 
{63} normal block at 0x000002281DE176B0, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002281DE17E30, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002281DE17C00, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002281DE17520, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002281DE17E80, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002281DE17CF0, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002281DE17840, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002281DE17430, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002281DE17BB0, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002281DE17CA0, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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