Task 38610498

Name hif2a_A02_A36_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND7266_1
Workunit 31563304
Created 15 Apr 2026, 10:29:41 UTC
Sent 15 Apr 2026, 10:30:49 UTC
Report deadline 20 Apr 2026, 10:30:49 UTC
Received 17 Apr 2026, 18:31:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 3 hours 30 min 55 sec
CPU time 3 hours 30 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.57 MB
Peak swap size 4.98 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:00:40 (21336): wrapper (7.9.26016): starting
00:00:40 (21336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
00:00:41 (21336): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:00:41 (21336): 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
03:30:52 (21336): C:/Windows/system32/cmd.exe exited; CPU time 12655.484375
03:30:52 (21336): 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: 173109577 bytes.
Dumping objects ->
{3835324} normal block at 0x0000020FA4FE4010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x0000020FA4FE3D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000020FA2E953A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x0000020FA2E95330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000020FA2E95250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x0000020FA4F8B200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000020FA2EEB330, 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) : {3835235} normal block at 0x0000020FA2E8D4E0, 8 bytes long.
 Data: <   &#162;    > 00 00 E2 A2 0F 02 00 00 
{3834639} normal block at 0x0000020FA2EEB8E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000020FA2E8DD00, 8 bytes long.
 Data: <@&#215; &#162;    > 40 D7 E7 A2 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020FA2E81450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020FA2E81DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000020FA2E963A0, 16 bytes long.
 Data: <&#168;j &#162;            > A8 6A E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020FA2E96350, 16 bytes long.
 Data: < j &#162;            > 80 6A E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FA2E90B80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000020FA2E95900, 16 bytes long.
 Data: <Xj &#162;            > 58 6A E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FA2E95860, 16 bytes long.
 Data: <0j &#162;            > 30 6A E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FA2E95A90, 16 bytes long.
 Data: < j &#162;            > 08 6A E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FA2E95BD0, 16 bytes long.
 Data: < i &#162;            > E0 69 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FA2E95640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020FA2E959F0, 16 bytes long.
 Data: <&#216;&#180; &#162;            > D8 B4 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FA2E91060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000020FA2E96300, 16 bytes long.
 Data: <&#176;&#180; &#162;            > B0 B4 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FA2E958B0, 16 bytes long.
 Data: < &#180; &#162;            > 88 B4 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FA2E95EF0, 16 bytes long.
 Data: <`&#180; &#162;            > 60 B4 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FA2E96620, 16 bytes long.
 Data: <8&#180; &#162;            > 38 B4 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FA2E96260, 16 bytes long.
 Data: < &#180; &#162;            > 10 B4 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FA2E962B0, 16 bytes long.
 Data: < &#179; &#162;            > E8 B3 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FA2E91000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000020FA2E95EA0, 16 bytes long.
 Data: <&#192;&#179; &#162;            > C0 B3 E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FA2E7B3C0, 320 bytes long.
 Data: < ^ &#162;       &#162;    > A0 5E E9 A2 0F 02 00 00 00 10 E9 A2 0F 02 00 00 
{276} normal block at 0x0000020FA2E95B30, 16 bytes long.
 Data: <&#192;i &#162;            > C0 69 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FA2E96210, 16 bytes long.
 Data: < i &#162;            > 98 69 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FA2E911E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020FA2E95AE0, 16 bytes long.
 Data: <pi &#162;            > 70 69 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020FA2E90E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000020FA2E961C0, 16 bytes long.
 Data: <&#184;h &#162;            > B8 68 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FA2E95D10, 16 bytes long.
 Data: < h &#162;            > 90 68 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FA2E957C0, 16 bytes long.
 Data: <hh &#162;            > 68 68 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FA2E96120, 16 bytes long.
 Data: <@h &#162;            > 40 68 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FA2E965D0, 16 bytes long.
 Data: < h &#162;            > 18 68 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FA2E960D0, 16 bytes long.
 Data: < g &#162;            > F0 67 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FA2E96710, 16 bytes long.
 Data: <&#176;O &#162;            > B0 4F E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FA2E94FB0, 40 bytes long.
 Data: < g &#162;     &#178; &#164;    > 10 67 E9 A2 0F 02 00 00 00 B2 F8 A4 0F 02 00 00 
{262} normal block at 0x0000020FA2E966C0, 16 bytes long.
 Data: <&#208;g &#162;            > D0 67 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020FA2E96080, 16 bytes long.
 Data: <&#168;g &#162;            > A8 67 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FA2E90DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020FA2E95F90, 16 bytes long.
 Data: < g &#162;            > 80 67 E9 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020FA2E96780, 992 bytes long.
 Data: < _ &#162;    &#192;  &#162;    > 90 5F E9 A2 0F 02 00 00 C0 0D E9 A2 0F 02 00 00 
{94} normal block at 0x0000020FA2E91360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000020FA2E8DFD0, 16 bytes long.
 Data: <   &#162;            > 80 EE E7 A2 0F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020FA2E7EE80, 40 bytes long.
 Data: <&#208;&#223; &#162;    `  &#162;    > D0 DF E8 A2 0F 02 00 00 60 13 E9 A2 0F 02 00 00 
{69} normal block at 0x0000020FA2E8E0C0, 16 bytes long.
 Data: <   &            > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FA2E8D2B0, 16 bytes long.
 Data: <@  &            > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FA2E8D260, 16 bytes long.
 Data: < W &            > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FA2E8D9E0, 16 bytes long.
 Data: <&#216;W &            > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FA2E8D5D0, 16 bytes long.
 Data: <P  &            > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FA2E8D490, 16 bytes long.
 Data: <0  &            > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FA2E8DDF0, 16 bytes long.
 Data: <   &            > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020FA2E8D710, 16 bytes long.
 Data: <   &            > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020FA2E8D580, 16 bytes long.
 Data: <p  &            > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020FA2E8D7B0, 16 bytes long.
 Data: < &#192; &            > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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