Task 38615061

Name hif2a_A33_A12_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4420_0
Workunit 31567372
Created 17 Apr 2026, 16:11:29 UTC
Sent 17 Apr 2026, 16:11:31 UTC
Report deadline 22 Apr 2026, 16:11:31 UTC
Received 18 Apr 2026, 2:26:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 21 min 23 sec
CPU time 3 hours 55 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.84 MB
Peak swap size 12.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:57:00 (10732): wrapper (7.9.26016): starting
16:57:00 (10732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
16:57:01 (10732): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:57:01 (10732): 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
21:17:41 (10732): C:/Windows/system32/cmd.exe exited; CPU time 14144.640625
21:17:41 (10732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 188821681 bytes.
Dumping objects ->
{3835554} normal block at 0x00000215384B3DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x00000215384B38F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000215384B39D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x00000215384B3A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x00000215384B3730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000002153A2B67B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000002153858EDA0, 235 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) : {3835465} normal block at 0x00000215384ACBF0, 8 bytes long.
 Data: <   8    > 00 00 8D 38 15 02 00 00 
{3834689} normal block at 0x000002153858EED0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x00000215384ACF10, 8 bytes long.
 Data: < &#149;M8    > 80 95 4D 38 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000215384A0790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215384A1640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000215384B4780, 16 bytes long.
 Data: <&#168;ZK8            > A8 5A 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000215384B4730, 16 bytes long.
 Data: < ZK8            > 80 5A 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215384B0C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000215384B4DC0, 16 bytes long.
 Data: <XZK8            > 58 5A 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215384B45A0, 16 bytes long.
 Data: <0ZK8            > 30 5A 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215384B4550, 16 bytes long.
 Data: < ZK8            > 08 5A 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000215384B4B40, 16 bytes long.
 Data: <&#224;YK8            > E0 59 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002153849DC90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000215384B4690, 16 bytes long.
 Data: <&#184;&#250;I8            > B8 FA 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215384B0500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000215384B4640, 16 bytes long.
 Data: < &#250;I8            > 90 FA 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215384B4E60, 16 bytes long.
 Data: <h&#250;I8            > 68 FA 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000215384B4820, 16 bytes long.
 Data: <@&#250;I8            > 40 FA 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000215384B4500, 16 bytes long.
 Data: < &#250;I8            > 18 FA 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000215384B4410, 16 bytes long.
 Data: <&#240;&#249;I8            > F0 F9 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000215384B5310, 16 bytes long.
 Data: <&#200;&#249;I8            > C8 F9 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215384B0F20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000215384B52C0, 16 bytes long.
 Data: <&#160;&#249;I8            > A0 F9 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002153849F9A0, 320 bytes long.
 Data: <&#192;RK8      K8    > C0 52 4B 38 15 02 00 00 20 0F 4B 38 15 02 00 00 
{266} normal block at 0x00000215384B5220, 16 bytes long.
 Data: <&#192;YK8            > C0 59 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215384B5180, 16 bytes long.
 Data: < YK8            > 98 59 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215384B0CE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000215384B46E0, 16 bytes long.
 Data: <pYK8            > 70 59 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000215384B0860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000215384B5090, 16 bytes long.
 Data: <&#184;XK8            > B8 58 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000215384B47D0, 16 bytes long.
 Data: < XK8            > 90 58 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000215384B5270, 16 bytes long.
 Data: <hXK8            > 68 58 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000215384B4E10, 16 bytes long.
 Data: <@XK8            > 40 58 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000215384B4AA0, 16 bytes long.
 Data: < XK8            > 18 58 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000215384B4F00, 16 bytes long.
 Data: <&#240;WK8            > F0 57 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000215384B4A00, 16 bytes long.
 Data: <@&#189;I8            > 40 BD 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002153849BD40, 40 bytes long.
 Data: < JK8    &#176;g+:    > 00 4A 4B 38 15 02 00 00 B0 67 2B 3A 15 02 00 00 
{252} normal block at 0x00000215384B4D70, 16 bytes long.
 Data: <&#208;WK8            > D0 57 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000215384B4D20, 16 bytes long.
 Data: <&#168;WK8            > A8 57 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000215384B0020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000215384B43C0, 16 bytes long.
 Data: < WK8            > 80 57 4B 38 15 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000215384B5780, 992 bytes long.
 Data: <&#192;CK8      K8    > C0 43 4B 38 15 02 00 00 20 00 4B 38 15 02 00 00 
{84} normal block at 0x00000215384B0380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000215384AD9B0, 16 bytes long.
 Data: <0&#181;I8            > 30 B5 49 38 15 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002153849B530, 40 bytes long.
 Data: <&#176;&#217;J8      K8    > B0 D9 4A 38 15 02 00 00 80 03 4B 38 15 02 00 00 
{61} normal block at 0x00000215384AD8C0, 16 bytes long.
 Data: < &#234;&#165;{&#247;           > 80 EA A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000215384AD690, 16 bytes long.
 Data: <@&#233;&#165;{&#247;           > 40 E9 A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000215384AD960, 16 bytes long.
 Data: <&#248;W&#162;{&#247;           > F8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000215384AD3C0, 16 bytes long.
 Data: <&#216;W&#162;{&#247;           > D8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000215384AD870, 16 bytes long.
 Data: <P &#162;{&#247;           > 50 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000215384AD7D0, 16 bytes long.
 Data: <0 &#162;{&#247;           > 30 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000215384AD5F0, 16 bytes long.
 Data: <&#224; &#162;{&#247;           > E0 02 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000215384ACBA0, 16 bytes long.
 Data: <  &#162;{&#247;           > 10 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000215384ACEC0, 16 bytes long.
 Data: <p &#162;{&#247;           > 70 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000215384AD370, 16 bytes long.
 Data: < &#192;&#160;{&#247;           > 18 C0 A0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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