Task 38623611

Name p38_2_A09_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND2476_0
Workunit 31574195
Created 21 Apr 2026, 17:35:40 UTC
Sent 21 Apr 2026, 17:35:53 UTC
Report deadline 26 Apr 2026, 17:35:53 UTC
Received 22 Apr 2026, 5:35:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 10 hours 12 min 40 sec
CPU time 9 hours 0 min 42 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 1.16 GB
Peak swap size 9.93 GB
Peak disk usage 4.46 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
13:37:18 (109784): wrapper (7.9.26016): starting
13:37:18 (109784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
13:37:19 (109784): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:37:19 (109784): 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 0x000001F4CBD2D150, 8 bytes long.
 Data: <        > 00 00 10 CC F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F4CBD1D5A0, 1080 bytes long.
 Data: <                > 04 FD 01 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F4CBD20990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:40:01 (120684): wrapper (7.9.26016): starting
17:40:01 (120684): 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 0x00000259EF7CDB50, 8 bytes long.
 Data: <  y Y   > 00 00 79 EF 59 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x00000259EF7BD5A0, 1080 bytes long.
 Data: <                > 98 E3 01 00 CD CD CD CD B4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000259EF7C1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:48:30 (130840): wrapper (7.9.26016): starting
17:48:30 (130840): 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
01:33:35 (130840): C:/Windows/system32/cmd.exe exited; CPU time 24535.250000
01:33:35 (130840): 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: 858843762 bytes.
Dumping objects ->
{3850181} normal block at 0x0000014A51914AE0, 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 0x0000014A51914DF0, 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 0x0000014A51914BC0, 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 0x0000014A51914A00, 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 0x0000014A51914990, 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 0x0000014A53575400, 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 0x0000014A5190D1A0, 8 bytes long.
 Data: <  &#205;QJ   > 00 00 CD 51 4A 01 00 00 
{3848640} normal block at 0x0000014A5190D240, 8 bytes long.
 Data: <&#160;&#213; QJ   > A0 D5 8F 51 4A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014A51900C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014A51901BA0, 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 0x0000014A51916110, 16 bytes long.
 Data: <&#232;e&#145;QJ           > E8 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014A519155D0, 16 bytes long.
 Data: <&#192;e&#145;QJ           > C0 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014A51910E90, 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 0x0000014A51915940, 16 bytes long.
 Data: < e&#145;QJ           > 98 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014A519160C0, 16 bytes long.
 Data: <pe&#145;QJ           > 70 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014A51915B70, 16 bytes long.
 Data: <He&#145;QJ           > 48 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014A519158A0, 16 bytes long.
 Data: < e&#145;QJ           > 20 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014A51914760, 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 0x0000014A519156C0, 16 bytes long.
 Data: <X&#179; QJ           > 58 B3 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014A51911370, 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 0x0000014A51915670, 16 bytes long.
 Data: <0&#179; QJ           > 30 B3 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014A51915A80, 16 bytes long.
 Data: < &#179; QJ           > 08 B3 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014A51915B20, 16 bytes long.
 Data: <&#224;&#178; QJ           > E0 B2 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014A51915EE0, 16 bytes long.
 Data: <&#184;&#178; QJ           > B8 B2 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014A51915580, 16 bytes long.
 Data: < &#178; QJ           > 90 B2 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014A51915AD0, 16 bytes long.
 Data: <h&#178; QJ           > 68 B2 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014A51911430, 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 0x0000014A51915760, 16 bytes long.
 Data: <@&#178; QJ           > 40 B2 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014A518FB240, 320 bytes long.
 Data: <`W&#145;QJ   0 &#145;QJ   > 60 57 91 51 4A 01 00 00 30 14 91 51 4A 01 00 00 
{274} normal block at 0x0000014A51915CB0, 16 bytes long.
 Data: < e&#145;QJ           > 00 65 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014A51916070, 16 bytes long.
 Data: <&#216;d&#145;QJ           > D8 64 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014A519110D0, 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 0x0000014A51915850, 16 bytes long.
 Data: <&#176;d&#145;QJ           > B0 64 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014A519112B0, 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 0x0000014A519158F0, 16 bytes long.
 Data: <&#248;c&#145;QJ           > F8 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014A519153A0, 16 bytes long.
 Data: <&#208;c&#145;QJ           > D0 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014A51915490, 16 bytes long.
 Data: <&#168;c&#145;QJ           > A8 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014A51916250, 16 bytes long.
 Data: < c&#145;QJ           > 80 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014A519154E0, 16 bytes long.
 Data: <Xc&#145;QJ           > 58 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014A519157B0, 16 bytes long.
 Data: <0c&#145;QJ           > 30 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014A51915350, 16 bytes long.
 Data: <pJ&#145;QJ           > 70 4A 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014A51914A70, 40 bytes long.
 Data: <PS&#145;QJ    TWSJ   > 50 53 91 51 4A 01 00 00 00 54 57 53 4A 01 00 00 
{260} normal block at 0x0000014A51915620, 16 bytes long.
 Data: < c&#145;QJ           > 10 63 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014A51915F80, 16 bytes long.
 Data: <&#232;b&#145;QJ           > E8 62 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014A51911070, 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 0x0000014A51915800, 16 bytes long.
 Data: <&#192;b&#145;QJ           > C0 62 91 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014A519162C0, 992 bytes long.
 Data: < X&#145;QJ   p &#145;QJ   > 00 58 91 51 4A 01 00 00 70 10 91 51 4A 01 00 00 
{92} normal block at 0x0000014A51910DD0, 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 0x0000014A5190D150, 16 bytes long.
 Data: < &#227; QJ           > 20 E3 8F 51 4A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000014A518FE320, 40 bytes long.
 Data: <P&#209; QJ   &#208; &#145;QJ   > 50 D1 90 51 4A 01 00 00 D0 0D 91 51 4A 01 00 00 
{69} normal block at 0x0000014A5190D100, 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 0x0000014A5190CF70, 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 0x0000014A5190D0B0, 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 0x0000014A5190CF20, 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 0x0000014A5190DC90, 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 0x0000014A5190D830, 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 0x0000014A5190DC40, 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 0x0000014A5190DCE0, 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 0x0000014A5190D510, 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 0x0000014A5190DBF0, 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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