Task 38614719

Name p38_2_A04_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7885_0
Workunit 31567080
Created 17 Apr 2026, 13:43:23 UTC
Sent 17 Apr 2026, 13:50:17 UTC
Report deadline 22 Apr 2026, 13:50:17 UTC
Received 18 Apr 2026, 10:15:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 9 hours 46 min 1 sec
CPU time 8 hours 56 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.27 MB
Peak swap size 9.92 GB
Peak disk usage 4.21 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:43:28 (84300): wrapper (7.9.26016): starting
14:43:28 (84300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
14:43:29 (84300): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:43:29 (84300): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835410} normal block at 0x00000196CD4DDA00, 8 bytes long.
 Data: <  J     > 00 00 4A CD 96 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000196CF248440, 1080 bytes long.
 Data: < 5              > B4 35 01 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000196CD4D1360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:13:06 (92628): wrapper (7.9.26016): starting
17:13:06 (92628): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850093} normal block at 0x0000024850C2D700, 8 bytes long.
 Data: <   QH   > 00 00 12 51 48 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000024852A42D00, 1080 bytes long.
 Data: <PD              > 50 44 01 00 CD CD CD CD 90 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024850C20A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:23:59 (91352): wrapper (7.9.26016): starting
19:23:59 (91352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850093} normal block at 0x0000024EB65ED150, 8 bytes long.
 Data: <    N   > 00 00 AC B6 4E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000024EB8355750, 1080 bytes long.
 Data: < 5              > D4 35 01 00 CD CD CD CD BC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024EB65E0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:18:15 (99432): wrapper (7.9.26016): starting
20:18:15 (99432): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
06:14:06 (99432): C:/Windows/system32/cmd.exe exited; CPU time 32163.593750
06:14:06 (99432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 953403436 bytes.
Dumping objects ->
{3850181} normal block at 0x00000273B50C4840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850170} normal block at 0x00000273B50C47D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850159} normal block at 0x00000273B50C48B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850148} normal block at 0x00000273B50C4760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850137} normal block at 0x00000273B50C4D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850106} normal block at 0x00000273B6E6B980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850093} normal block at 0x00000273B50BDC40, 8 bytes long.
 Data: <  n&#181;s   > 00 00 6E B5 73 02 00 00 
{3848640} normal block at 0x00000273B50BDBF0, 8 bytes long.
 Data: <&#160;&#213; &#181;s   > A0 D5 0A B5 73 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000273B50B0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000273B50B24A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000273B50C5DF0, 16 bytes long.
 Data: <&#232;e &#181;s           > E8 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000273B50C6160, 16 bytes long.
 Data: <&#192;e &#181;s           > C0 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000273B50C0DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000273B50C5BC0, 16 bytes long.
 Data: < e &#181;s           > 98 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000273B50C5710, 16 bytes long.
 Data: <pe &#181;s           > 70 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000273B50C56C0, 16 bytes long.
 Data: <He &#181;s           > 48 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000273B50C61B0, 16 bytes long.
 Data: < e &#181;s           > 20 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000273B50C4A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000273B50C5DA0, 16 bytes long.
 Data: <X&#179; &#181;s           > 58 B3 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000273B50C14F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000273B50C5B70, 16 bytes long.
 Data: <0&#179; &#181;s           > 30 B3 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000273B50C5620, 16 bytes long.
 Data: < &#179; &#181;s           > 08 B3 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000273B50C58F0, 16 bytes long.
 Data: <&#224;&#178; &#181;s           > E0 B2 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000273B50C5CB0, 16 bytes long.
 Data: <&#184;&#178; &#181;s           > B8 B2 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000273B50C5850, 16 bytes long.
 Data: < &#178; &#181;s           > 90 B2 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000273B50C6110, 16 bytes long.
 Data: <h&#178; &#181;s           > 68 B2 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000273B50C1430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000273B50C58A0, 16 bytes long.
 Data: <@&#178; &#181;s           > 40 B2 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000273B50AB240, 320 bytes long.
 Data: <&#160;X &#181;s   0  &#181;s   > A0 58 0C B5 73 02 00 00 30 14 0C B5 73 02 00 00 
{274} normal block at 0x00000273B50C55D0, 16 bytes long.
 Data: < e &#181;s           > 00 65 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000273B50C53F0, 16 bytes long.
 Data: <&#216;d &#181;s           > D8 64 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000273B50C1370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000273B50C5670, 16 bytes long.
 Data: <&#176;d &#181;s           > B0 64 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000273B50C1610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000273B50C5B20, 16 bytes long.
 Data: <&#248;c &#181;s           > F8 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000273B50C5D00, 16 bytes long.
 Data: <&#208;c &#181;s           > D0 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000273B50C5A30, 16 bytes long.
 Data: <&#168;c &#181;s           > A8 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000273B50C5940, 16 bytes long.
 Data: < c &#181;s           > 80 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000273B50C5580, 16 bytes long.
 Data: <Xc &#181;s           > 58 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000273B50C5AD0, 16 bytes long.
 Data: <0c &#181;s           > 30 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000273B50C60C0, 16 bytes long.
 Data: <0L &#181;s           > 30 4C 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000273B50C4C30, 40 bytes long.
 Data: <&#192;` &#181;s    &#185;&#230;&#182;s   > C0 60 0C B5 73 02 00 00 80 B9 E6 B6 73 02 00 00 
{260} normal block at 0x00000273B50C5530, 16 bytes long.
 Data: < c &#181;s           > 10 63 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000273B50C5C60, 16 bytes long.
 Data: <&#232;b &#181;s           > E8 62 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000273B50C0BF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000273B50C5440, 16 bytes long.
 Data: <&#192;b &#181;s           > C0 62 0C B5 73 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000273B50C62C0, 992 bytes long.
 Data: <@T &#181;s   &#240;  &#181;s   > 40 54 0C B5 73 02 00 00 F0 0B 0C B5 73 02 00 00 
{92} normal block at 0x00000273B50C1310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000273B50BD3D0, 16 bytes long.
 Data: <&#192;&#225; &#181;s           > C0 E1 0A B5 73 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000273B50AE1C0, 40 bytes long.
 Data: <&#208;&#211; &#181;s      &#181;s   > D0 D3 0B B5 73 02 00 00 10 13 0C B5 73 02 00 00 
{69} normal block at 0x00000273B50BD100, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000273B50BD560, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000273B50BD880, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000273B50BD470, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000273B50BDCE0, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000273B50BD8D0, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000273B50BD510, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000273B50BD0B0, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000273B50BD060, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000273B50BDAB0, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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