Task 38618300

Name p38_2_A08_A20_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND1128_0
Workunit 31569816
Created 18 Apr 2026, 11:39:53 UTC
Sent 18 Apr 2026, 11:39:57 UTC
Report deadline 23 Apr 2026, 11:39:57 UTC
Received 18 Apr 2026, 22:27:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598310
Run time 6 hours 58 min 8 sec
CPU time 6 hours 58 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.20 MB
Peak swap size 6.71 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:41:12 (15220): wrapper (7.9.26016): starting
04:41:12 (15220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
04:41:13 (15220): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:41:13 (15220): 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\4\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\4\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) : {3835111} normal block at 0x000001C47079D730, 8 bytes long.
 Data: <  qp    > 00 00 71 70 C4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001C47087EB80, 1080 bytes long.
 Data: <                > CC 8E 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C4707916B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:20:47 (24832): wrapper (7.9.26016): starting
07:20:47 (24832): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000019EACBC5DD0, 8 bytes long.
 Data: <        > 00 00 B4 AC 9E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019EACBC6B70, 1080 bytes long.
 Data: <$               > 24 9A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:41:34 (16868): wrapper (7.9.26016): starting
08:41:34 (16868): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001B8A67C6180, 8 bytes long.
 Data: <        > 00 00 C2 A6 B8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B8A67C6AC0, 1080 bytes long.
 Data: <                > FC 0F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:52:36 (12160): wrapper (7.9.26016): starting
08:52:36 (12160): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001E47AAB5D50, 8 bytes long.
 Data: <   z    > 00 00 A4 7A E4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E47AAB6820, 1080 bytes long.
 Data: <                > A0 85 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
09:47:46 (17892): wrapper (7.9.26016): starting
09:47:46 (17892): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x00000275A0015FF0, 8 bytes long.
 Data: <  I u   > 00 00 49 A0 75 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000275A0016AC0, 1080 bytes long.
 Data: <                > E4 B2 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
10:12:00 (44096): wrapper (7.9.26016): starting
10:12:00 (44096): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
15:27:01 (44096): C:/Windows/system32/cmd.exe exited; CPU time 18979.687500
15:27:01 (44096): 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: 362676050 bytes.
Dumping objects ->
{1545} normal block at 0x000001B4F3014DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x000001B4F3014980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x000001B4F3014A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1512} normal block at 0x000001B4F3014BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1501} normal block at 0x000001B4F3014C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1470} normal block at 0x000001B4F2FFF450, 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) : {1457} normal block at 0x000001B4F3015AF0, 8 bytes long.
 Data: <  C     > 00 00 43 F3 B4 01 00 00 
{305} normal block at 0x000001B4F3016400, 8 bytes long.
 Data: < j      > C0 6A 01 F3 B4 01 00 00 
{296} normal block at 0x000001B4F30024E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B4F30159B0, 16 bytes long.
 Data: < i              > C8 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B4F3016180, 16 bytes long.
 Data: < i              > A0 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B4F300F700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B4F3016540, 16 bytes long.
 Data: <xi              > 78 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B4F30156E0, 16 bytes long.
 Data: <Pi              > 50 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B4F3015960, 16 bytes long.
 Data: <(i              > 28 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B4F30160E0, 16 bytes long.
 Data: < i              > 00 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B4F30149F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B4F3015820, 16 bytes long.
 Data: < +              > 08 2B 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4F300FB20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B4F3015910, 16 bytes long.
 Data: < *              > E0 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B4F3016130, 16 bytes long.
 Data: < *              > B8 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B4F3016090, 16 bytes long.
 Data: < *              > 90 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B4F3016040, 16 bytes long.
 Data: <h*              > 68 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4F3015FF0, 16 bytes long.
 Data: <@*              > 40 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B4F3015AA0, 16 bytes long.
 Data: < *              > 18 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B4F300F820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B4F30164F0, 16 bytes long.
 Data: < )              > F0 29 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B4F30029F0, 320 bytes long.
 Data: < d              > F0 64 01 F3 B4 01 00 00 20 F8 00 F3 B4 01 00 00 
{275} normal block at 0x000001B4F3016310, 16 bytes long.
 Data: < h              > E0 68 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B4F3015F50, 16 bytes long.
 Data: < h              > B8 68 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B4F300FA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B4F3015F00, 16 bytes long.
 Data: < h              > 90 68 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B4F3010360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B4F30158C0, 16 bytes long.
 Data: < g              > D8 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B4F30165E0, 16 bytes long.
 Data: < g              > B0 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B4F3015E60, 16 bytes long.
 Data: < g              > 88 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B4F3015A50, 16 bytes long.
 Data: <`g              > 60 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4F3015FA0, 16 bytes long.
 Data: <8g              > 38 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B4F3015780, 16 bytes long.
 Data: < g              > 10 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4F3015BE0, 16 bytes long.
 Data: < N              > C0 4E 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B4F3014EC0, 40 bytes long.
 Data: < [      P       > E0 5B 01 F3 B4 01 00 00 50 F4 FF F2 B4 01 00 00 
{261} normal block at 0x000001B4F3015E10, 16 bytes long.
 Data: < f              > F0 66 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B4F3015DC0, 16 bytes long.
 Data: < f              > C8 66 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B4F300FF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B4F3015EB0, 16 bytes long.
 Data: < f              > A0 66 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B4F30166A0, 992 bytes long.
 Data: < ^      @       > B0 5E 01 F3 B4 01 00 00 40 FF 00 F3 B4 01 00 00 
{93} normal block at 0x000001B4F300F6A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B4F300D680, 16 bytes long.
 Data: < H              > A0 48 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B4F30148A0, 40 bytes long.
 Data: <                > 80 D6 00 F3 B4 01 00 00 A0 F6 00 F3 B4 01 00 00 
{70} normal block at 0x000001B4F300D9A0, 16 bytes long.
 Data: <  s             > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B4F300DEA0, 16 bytes long.
 Data: <@ s             > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B4F300D270, 16 bytes long.
 Data: < Wp             > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B4F300D4F0, 16 bytes long.
 Data: < Wp             > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B4F300DDB0, 16 bytes long.
 Data: <P p             > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B4F300DAE0, 16 bytes long.
 Data: <0 p             > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B4F300D1D0, 16 bytes long.
 Data: <  p             > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B4F300D6D0, 16 bytes long.
 Data: <  p             > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B4F300DE50, 16 bytes long.
 Data: <p p             > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B4F300DE00, 16 bytes long.
 Data: <  n             > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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