Task 38608426

Name	CDK2_A10_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND8843_0
Workunit	31561747
Created	14 Apr 2026, 16:03:12 UTC
Sent	14 Apr 2026, 16:03:47 UTC
Report deadline	19 Apr 2026, 16:03:47 UTC
Received	15 Apr 2026, 15:39:54 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650231
Run time	12 hours 18 min 41 sec
CPU time	11 hours 16 min
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,117.56 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	752.10 MB
Peak swap size	3.82 GB
Peak disk usage	3.14 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:16:15 (63264): wrapper (7.9.26016): starting
20:16:15 (63264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
20:16:19 (63264): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:16:19 (63264): 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\7\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\7\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) : {3835215} normal block at 0x000001FB25FCAB20, 8 bytes long.
 Data: <  4&    > 00 00 34 26 FB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833982} normal block at 0x000001FB27C646C0, 1080 bytes long.
 Data: <0               > 30 0F 01 00 CD CD CD CD B8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001FB25FC1F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:08:52 (65160): wrapper (7.9.26016): starting
09:08:52 (65160): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000025763C46B80, 8 bytes long.
 Data: <  VeW   > 00 00 56 65 57 02 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000025763C47010, 1080 bytes long.
 Data: <                > CC EB 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:15:50 (34996): wrapper (7.9.26016): starting
10:15:50 (34996): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:39:06 (34996): C:/Windows/system32/cmd.exe exited; CPU time 1053.843750
10:39:06 (34996): 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: 34767178 bytes.
Dumping objects ->
{1637} normal block at 0x000001FA754550E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1626} normal block at 0x000001FA75454C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x000001FA75454EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1604} normal block at 0x000001FA75454D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000001FA75454E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1562} normal block at 0x000001FA7543F050, 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) : {1549} normal block at 0x000001FA75457FC0, 8 bytes long.
 Data: <   u    > 00 00 8C 75 FA 01 00 00 
{317} normal block at 0x000001FA754581A0, 8 bytes long.
 Data: <  Eu    > 20 8C 45 75 FA 01 00 00 
{308} normal block at 0x000001FA75443A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x000001FA75458740, 16 bytes long.
 Data: <( Eu            > 28 8B 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001FA75457B60, 16 bytes long.
 Data: <  Eu            > 00 8B 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001FA754525D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x000001FA75457980, 16 bytes long.
 Data: <  Eu            > D8 8A 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FA75457BB0, 16 bytes long.
 Data: <  Eu            > B0 8A 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FA75457F70, 16 bytes long.
 Data: <  Eu            > 88 8A 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FA75457930, 16 bytes long.
 Data: <` Eu            > 60 8A 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FA75454F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x000001FA75458150, 16 bytes long.
 Data: < GEu            > C8 47 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FA75452510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x000001FA75457ED0, 16 bytes long.
 Data: < GEu            > A0 47 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FA75457C50, 16 bytes long.
 Data: <xGEu            > 78 47 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FA75457F20, 16 bytes long.
 Data: <PGEu            > 50 47 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA75458560, 16 bytes long.
 Data: <(GEu            > 28 47 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FA75458380, 16 bytes long.
 Data: < GEu            > 00 47 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FA75458060, 16 bytes long.
 Data: < FEu            > D8 46 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA75452ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x000001FA75457E80, 16 bytes long.
 Data: < FEu            > B0 46 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA754546B0, 320 bytes long.
 Data: < ~Eu     .Eu    > 80 7E 45 75 FA 01 00 00 D0 2E 45 75 FA 01 00 00 
{287} normal block at 0x000001FA754584C0, 16 bytes long.
 Data: <@ Eu            > 40 8A 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA754579D0, 16 bytes long.
 Data: <  Eu            > 18 8A 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FA75452C90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x000001FA75458470, 16 bytes long.
 Data: <  Eu            > F0 89 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA75452990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x000001FA75458650, 16 bytes long.
 Data: <8 Eu            > 38 89 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA754586F0, 16 bytes long.
 Data: <  Eu            > 10 89 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA75458600, 16 bytes long.
 Data: <  Eu            > E8 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FA75458010, 16 bytes long.
 Data: <  Eu            > C0 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA75457DE0, 16 bytes long.
 Data: <  Eu            > 98 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FA754586A0, 16 bytes long.
 Data: <p Eu            > 70 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FA75457840, 16 bytes long.
 Data: <0REu            > 30 52 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FA75455230, 40 bytes long.
 Data: <@xEu    P Cu    > 40 78 45 75 FA 01 00 00 50 F0 43 75 FA 01 00 00 
{273} normal block at 0x000001FA75457A70, 16 bytes long.
 Data: <P Eu            > 50 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FA75458100, 16 bytes long.
 Data: <( Eu            > 28 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA75452CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x000001FA754580B0, 16 bytes long.
 Data: <  Eu            > 00 88 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA75458800, 992 bytes long.
 Data: <  Eu     ,Eu    > B0 80 45 75 FA 01 00 00 F0 2C 45 75 FA 01 00 00 
{105} normal block at 0x000001FA75452090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x000001FA7544D7E0, 16 bytes long.
 Data: < LEu            > F0 4C 45 75 FA 01 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001FA75454CF0, 40 bytes long.
 Data: <  Du      Eu    > E0 D7 44 75 FA 01 00 00 90 20 45 75 FA 01 00 00 
{82} normal block at 0x000001FA7544D740, 16 bytes long.
 Data: <                > 80 EA C5 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001FA7544CBB0, 16 bytes long.
 Data: <@               > 40 E9 C5 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001FA7544D6F0, 16 bytes long.
 Data: < W              > F8 57 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001FA7544CB10, 16 bytes long.
 Data: < W              > D8 57 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001FA7544CD40, 16 bytes long.
 Data: <P               > 50 04 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001FA7544D2E0, 16 bytes long.
 Data: <0               > 30 04 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FA7544CCF0, 16 bytes long.
 Data: <                > E0 02 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FA7544CE80, 16 bytes long.
 Data: <                > 10 04 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FA7544D290, 16 bytes long.
 Data: <p               > 70 04 C2 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FA7544CFC0, 16 bytes long.
 Data: <                > 18 C0 C0 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>