Task 38615374

Name p38_2_A16_A02_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9323_0
Workunit 31567675
Created 17 Apr 2026, 16:49:13 UTC
Sent 17 Apr 2026, 17:29:09 UTC
Report deadline 22 Apr 2026, 17:29:09 UTC
Received 20 Apr 2026, 11:36:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 2 hours 42 min 37 sec
CPU time 2 hours 42 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 112,287.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.73 MB
Peak swap size 13.26 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:35:18 (2580): wrapper (7.9.26016): starting
18:35:18 (2580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
18:35:20 (2580): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:35:20 (2580): 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 'D:\Boinc\data\slots\6\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 'D:\Boinc\data\slots\6\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835495} normal block at 0x000001A941A6E8F0, 8 bytes long.
 Data: <   A    > 00 00 9F 41 A9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x000001A943744610, 1080 bytes long.
 Data: <d               > 64 9E 00 00 CD CD CD CD 90 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001A941A631C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:56:35 (58100): wrapper (7.9.26016): starting
00:56:35 (58100): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Boinc\data\slots\6\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1850} normal block at 0x000002DFB76B5930, 8 bytes long.
 Data: <        > 00 00 BA B7 DF 02 00 00 
..\lib\diagnostics_win.cpp(417) : {295} normal block at 0x000002DFB76B6770, 1080 bytes long.
 Data: <                > D4 BD 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
16:52:46 (41976): wrapper (7.9.26016): starting
16:52:46 (41976): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Boinc\data\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x000001F83DE453C0, 8 bytes long.
 Data: <   =    > 00 00 DB 3D F8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F83DE46570, 1080 bytes long.
 Data: <                > BC A0 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
01:28:16 (38460): wrapper (7.9.26016): starting
01:28:16 (38460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Boinc\data\slots\6\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x000001F485DB5500, 8 bytes long.
 Data: <  *     > 00 00 2A 86 F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F485DB6570, 1080 bytes long.
 Data: <H               > 48 1E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
12:10:26 (46820): wrapper (7.9.26016): starting
12:10:26 (46820): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Boinc\data\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x0000016F83585370, 8 bytes long.
 Data: <  O o   > 00 00 4F 83 6F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000016F83586570, 1080 bytes long.
 Data: <h(              > 68 28 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
16:32:46 (49360): wrapper (7.9.26016): starting
16:32:46 (49360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Boinc\data\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:29:51 (49360): C:/Windows/system32/cmd.exe exited; CPU time 3439.812500
17:29:51 (49360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 78297790 bytes.
Dumping objects ->
{1620} normal block at 0x000002C357584840, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{1609} normal block at 0x000002C357580800, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{1598} normal block at 0x000002C357581340, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{1587} normal block at 0x000002C357581100, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{1576} normal block at 0x000002C3575813A0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{1545} normal block at 0x000002C357584B50, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{1534} normal block at 0x000002C35756C040, 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) : {1531} normal block at 0x000002C357585F20, 8 bytes long.
 Data: <   W    > 00 00 A5 57 C3 02 00 00 
{908} normal block at 0x000002C3575704E0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x000002C357585610, 8 bytes long.
 Data: < eXW    > 90 65 58 57 C3 02 00 00 
{293} normal block at 0x000002C3575720D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002C357585570, 16 bytes long.
 Data: < dXW            > 98 64 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C357585E80, 16 bytes long.
 Data: <pdXW            > 70 64 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C3575812E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002C357585E30, 16 bytes long.
 Data: <HdXW            > 48 64 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C357585480, 16 bytes long.
 Data: < dXW            > 20 64 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C3575853E0, 16 bytes long.
 Data: < cXW            > F8 63 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C357585660, 16 bytes long.
 Data: < cXW            > D0 63 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C357584AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002C357585DE0, 16 bytes long.
 Data: <  VW            > 18 F1 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C357581280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002C357585930, 16 bytes long.
 Data: <  VW            > F0 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C357585D90, 16 bytes long.
 Data: <  VW            > C8 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C357585430, 16 bytes long.
 Data: <  VW            > A0 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C357585390, 16 bytes long.
 Data: <x VW            > 78 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C357585AC0, 16 bytes long.
 Data: <P VW            > 50 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C357585CF0, 16 bytes long.
 Data: <( VW            > 28 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C357580A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002C357585CA0, 16 bytes long.
 Data: <  VW            > 00 F0 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C35756F000, 320 bytes long.
 Data: < \XW    @ XW    > A0 5C 58 57 C3 02 00 00 40 0A 58 57 C3 02 00 00 
{272} normal block at 0x000002C357585F70, 16 bytes long.
 Data: < cXW            > B0 63 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C357585520, 16 bytes long.
 Data: < cXW            > 88 63 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C357580D40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002C357585ED0, 16 bytes long.
 Data: <`cXW            > 60 63 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C357580FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002C3575854D0, 16 bytes long.
 Data: < bXW            > A8 62 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C357585FC0, 16 bytes long.
 Data: < bXW            > 80 62 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C357585980, 16 bytes long.
 Data: <XbXW            > 58 62 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C357585340, 16 bytes long.
 Data: <0bXW            > 30 62 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C357585BB0, 16 bytes long.
 Data: < bXW            > 08 62 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C357585C00, 16 bytes long.
 Data: < aXW            > E0 61 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C357585700, 16 bytes long.
 Data: < JXW            > 00 4A 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C357584A00, 40 bytes long.
 Data: < WXW    PKXW    > 00 57 58 57 C3 02 00 00 50 4B 58 57 C3 02 00 00 
{258} normal block at 0x000002C357585250, 16 bytes long.
 Data: < aXW            > C0 61 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C357585D40, 16 bytes long.
 Data: < aXW            > 98 61 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C357580E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002C3575851B0, 16 bytes long.
 Data: <paXW            > 70 61 58 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002C357586170, 992 bytes long.
 Data: < QXW      XW    > B0 51 58 57 C3 02 00 00 00 0E 58 57 C3 02 00 00 
{90} normal block at 0x000002C357580F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002C35757D910, 16 bytes long.
 Data: <  VW            > D0 BF 56 57 C3 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002C35756BFD0, 40 bytes long.
 Data: <  WW      XW    > 10 D9 57 57 C3 02 00 00 20 0F 58 57 C3 02 00 00 
{67} normal block at 0x000002C35757DD70, 16 bytes long.
 Data: <  ^{            > 80 EA 5E 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C35757D8C0, 16 bytes long.
 Data: <@ ^{            > 40 E9 5E 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C35757DCD0, 16 bytes long.
 Data: < W[{            > F8 57 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C35757DAF0, 16 bytes long.
 Data: < W[{            > D8 57 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C35757D960, 16 bytes long.
 Data: <P [{            > 50 04 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C35757D3C0, 16 bytes long.
 Data: <0 [{            > 30 04 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C35757DC80, 16 bytes long.
 Data: <  [{            > E0 02 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C35757D730, 16 bytes long.
 Data: <  [{            > 10 04 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C35757D230, 16 bytes long.
 Data: <p [{            > 70 04 5B 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C35757DAA0, 16 bytes long.
 Data: <  Y{            > 18 C0 59 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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