Task 38617882

Name hif2a_A35_A24_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND5701_7
Workunit 31561439
Created 18 Apr 2026, 8:13:30 UTC
Sent 18 Apr 2026, 8:13:39 UTC
Report deadline 23 Apr 2026, 8:13:39 UTC
Received 18 Apr 2026, 12:10:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 3 hours 57 min 3 sec
CPU time 3 hours 58 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.37 MB
Peak swap size 12.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:15:26 (8340): wrapper (7.9.26016): starting
01:15:26 (8340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
01:15:27 (8340): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:15:27 (8340): 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
05:09:59 (8340): C:/Windows/system32/cmd.exe exited; CPU time 14291.437500
05:09:59 (8340): 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: 215739918 bytes.
Dumping objects ->
{3835266} normal block at 0x000001BF65000FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001BF65000F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001BF65000A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x000001BF65000BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001BF650012C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x000001BF650AB540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001BF651977F0, 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) : {3835177} normal block at 0x000001BF63346290, 8 bytes long.
 Data: <  &#215;d&#191;   > 00 00 D7 64 BF 01 00 00 
{3834554} normal block at 0x000001BF65197930, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001BF63346880, 8 bytes long.
 Data: <pW e&#191;   > 70 57 00 65 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001BF6334FE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF6333AE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001BF63351310, 16 bytes long.
 Data: <(35c&#191;           > 28 33 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BF63351B30, 16 bytes long.
 Data: < 35c&#191;           > 00 33 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BF6334C850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001BF63350EB0, 16 bytes long.
 Data: <&#216;25c&#191;           > D8 32 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BF63350FA0, 16 bytes long.
 Data: <&#176;25c&#191;           > B0 32 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BF63351540, 16 bytes long.
 Data: < 25c&#191;           > 88 32 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BF63350D70, 16 bytes long.
 Data: <`25c&#191;           > 60 32 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF6334AAD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001BF63350C80, 16 bytes long.
 Data: < [3c&#191;           > 18 5B 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF6334BBF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001BF63350F50, 16 bytes long.
 Data: <&#240;Z3c&#191;           > F0 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BF63350D20, 16 bytes long.
 Data: <&#200;Z3c&#191;           > C8 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BF633511D0, 16 bytes long.
 Data: <&#160;Z3c&#191;           > A0 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF633512C0, 16 bytes long.
 Data: <xZ3c&#191;           > 78 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BF63350C30, 16 bytes long.
 Data: <PZ3c&#191;           > 50 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF63351810, 16 bytes long.
 Data: <(Z3c&#191;           > 28 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BF6334C910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001BF63351900, 16 bytes long.
 Data: < Z3c&#191;           > 00 5A 33 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BF63335A00, 320 bytes long.
 Data: <  5c&#191;    &#201;4c&#191;   > 00 19 35 63 BF 01 00 00 10 C9 34 63 BF 01 00 00 
{269} normal block at 0x000001BF633515E0, 16 bytes long.
 Data: <@25c&#191;           > 40 32 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF633519F0, 16 bytes long.
 Data: < 25c&#191;           > 18 32 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF6334C550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001BF63351180, 16 bytes long.
 Data: <&#240;15c&#191;           > F0 31 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BF6334BEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001BF633518B0, 16 bytes long.
 Data: <815c&#191;           > 38 31 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BF63351360, 16 bytes long.
 Data: < 15c&#191;           > 10 31 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF63351630, 16 bytes long.
 Data: <&#232;05c&#191;           > E8 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BF633516D0, 16 bytes long.
 Data: <&#192;05c&#191;           > C0 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BF63351270, 16 bytes long.
 Data: < 05c&#191;           > 98 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF63351720, 16 bytes long.
 Data: <p05c&#191;           > 70 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BF63350F00, 16 bytes long.
 Data: <0&#168;4c&#191;           > 30 A8 34 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BF6334A830, 40 bytes long.
 Data: <  5c&#191;   @&#181; e&#191;   > 00 0F 35 63 BF 01 00 00 40 B5 0A 65 BF 01 00 00 
{255} normal block at 0x000001BF63351220, 16 bytes long.
 Data: <P05c&#191;           > 50 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BF63350E60, 16 bytes long.
 Data: <(05c&#191;           > 28 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BF6334BB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001BF63351860, 16 bytes long.
 Data: < 05c&#191;           > 00 30 35 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BF63353000, 992 bytes long.
 Data: <` 5c&#191;   0&#187;4c&#191;   > 60 18 35 63 BF 01 00 00 30 BB 34 63 BF 01 00 00 
{87} normal block at 0x000001BF6334BDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001BF63346790, 16 bytes long.
 Data: < &#169;4c&#191;           > 80 A9 34 63 BF 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BF6334A980, 40 bytes long.
 Data: < g4c&#191;   &#208;&#189;4c&#191;   > 90 67 34 63 BF 01 00 00 D0 BD 34 63 BF 01 00 00 
{64} normal block at 0x000001BF63346830, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF63346740, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF63346A10, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BF63345F20, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BF633466A0, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BF633469C0, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BF63346010, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BF633467E0, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BF63346650, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BF63346600, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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