Task 38613595

Name hif2a_A28_A04_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND8122_0
Workunit 31566050
Created 16 Apr 2026, 22:21:51 UTC
Sent 16 Apr 2026, 22:21:54 UTC
Report deadline 21 Apr 2026, 22:21:54 UTC
Received 17 Apr 2026, 12:34:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 23 min 33 sec
CPU time 3 hours 2 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.22 MB
Peak swap size 12.69 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:10:55 (5476): wrapper (7.9.26016): starting
11:10:55 (5476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
11:10:56 (5476): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:10:56 (5476): 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:\Boinc\005\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:\Boinc\005\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
14:34:17 (5476): C:/Windows/system32/cmd.exe exited; CPU time 10933.062500
14:34:17 (5476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 378967009 bytes.
Dumping objects ->
{3835554} normal block at 0x0000029CEA0B4420, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x0000029CEBDE0C80, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000029CEBDE08C0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x0000029CEBDE09E0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x0000029CEBDE11C0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x0000029CEA0B40A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x0000029CEA11B4A0, 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) : {3835465} normal block at 0x0000029CEA0ACF10, 8 bytes long.
 Data: <   &#234;&#156;   > 00 00 04 EA 9C 02 00 00 
{3834689} normal block at 0x0000029CEA11B300, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000029CEA0AD370, 8 bytes long.
 Data: <&#208;&#227;	&#234;&#156;   > D0 E3 09 EA 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029CEA0B7250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029CEA0A1480, 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 0x0000029CEA0B4D40, 16 bytes long.
 Data: <H^ &#234;&#156;           > 48 5E 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029CEA0B5650, 16 bytes long.
 Data: < ^ &#234;&#156;           > 20 5E 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029CEA0B02D0, 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 0x0000029CEA0B5A60, 16 bytes long.
 Data: <&#248;] &#234;&#156;           > F8 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029CEA0B54C0, 16 bytes long.
 Data: <&#208;] &#234;&#156;           > D0 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029CEA0B4C50, 16 bytes long.
 Data: <&#168;] &#234;&#156;           > A8 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029CEA0B4E80, 16 bytes long.
 Data: < ] &#234;&#156;           > 80 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029CEA0B4180, 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 0x0000029CEA0B5470, 16 bytes long.
 Data: < &#253; &#234;&#156;           > 88 FD 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029CEA0B0D50, 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 0x0000029CEA0B5150, 16 bytes long.
 Data: <`&#253; &#234;&#156;           > 60 FD 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029CEA0B59C0, 16 bytes long.
 Data: <8&#253; &#234;&#156;           > 38 FD 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029CEA0B4E30, 16 bytes long.
 Data: < &#253; &#234;&#156;           > 10 FD 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029CEA0B53D0, 16 bytes long.
 Data: <&#232;&#252; &#234;&#156;           > E8 FC 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029CEA0B51F0, 16 bytes long.
 Data: <&#192;&#252; &#234;&#156;           > C0 FC 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029CEA0B5010, 16 bytes long.
 Data: < &#252; &#234;&#156;           > 98 FC 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029CEA0B0E10, 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 0x0000029CEA0B4D90, 16 bytes long.
 Data: <p&#252; &#234;&#156;           > 70 FC 0A EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029CEA0AFC70, 320 bytes long.
 Data: < M &#234;&#156;      &#234;&#156;   > 90 4D 0B EA 9C 02 00 00 10 0E 0B EA 9C 02 00 00 
{276} normal block at 0x0000029CEA0B5380, 16 bytes long.
 Data: <`] &#234;&#156;           > 60 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029CEA0B4CF0, 16 bytes long.
 Data: <8] &#234;&#156;           > 38 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029CEA0B0CF0, 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 0x0000029CEA0B4F20, 16 bytes long.
 Data: < ] &#234;&#156;           > 10 5D 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029CEA0B03F0, 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 0x0000029CEA0B5600, 16 bytes long.
 Data: <X\ &#234;&#156;           > 58 5C 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029CEA0B56F0, 16 bytes long.
 Data: <0\ &#234;&#156;           > 30 5C 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029CEA0B5420, 16 bytes long.
 Data: < \ &#234;&#156;           > 08 5C 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029CEA0B50B0, 16 bytes long.
 Data: <&#224;[ &#234;&#156;           > E0 5B 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029CEA0B55B0, 16 bytes long.
 Data: <&#184;[ &#234;&#156;           > B8 5B 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029CEA0B5060, 16 bytes long.
 Data: < [ &#234;&#156;           > 90 5B 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029CEA0B5330, 16 bytes long.
 Data: <&#224;E &#234;&#156;           > E0 45 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029CEA0B45E0, 40 bytes long.
 Data: <0S &#234;&#156;   &#160;@ &#234;&#156;   > 30 53 0B EA 9C 02 00 00 A0 40 0B EA 9C 02 00 00 
{262} normal block at 0x0000029CEA0B52E0, 16 bytes long.
 Data: <p[ &#234;&#156;           > 70 5B 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029CEA0B5290, 16 bytes long.
 Data: <H[ &#234;&#156;           > 48 5B 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029CEA0B0390, 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 0x0000029CEA0B5100, 16 bytes long.
 Data: < [ &#234;&#156;           > 20 5B 0B EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029CEA0B5B20, 992 bytes long.
 Data: < Q &#234;&#156;      &#234;&#156;   > 00 51 0B EA 9C 02 00 00 90 03 0B EA 9C 02 00 00 
{94} normal block at 0x0000029CEA0B0810, 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 0x0000029CEA0AD280, 16 bytes long.
 Data: < &#239;	&#234;&#156;           > 20 EF 09 EA 9C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029CEA09EF20, 40 bytes long.
 Data: < &#210; &#234;&#156;      &#234;&#156;   > 80 D2 0A EA 9C 02 00 00 10 08 0B EA 9C 02 00 00 
{71} normal block at 0x0000029CEA0ACA10, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029CEA0AD140, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029CEA0ACC90, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029CEA0ACBF0, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029CEA0AC5B0, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029CEA0AD320, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029CEA0ACA60, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029CEA0ACE70, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029CEA0ACE20, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029CEA0AD2D0, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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