Task 38614961

Name p38_A08_A10_r0_2-QUICO_ATM_OpenFF_p38-5-6-RND2309_0
Workunit 31567283
Created 17 Apr 2026, 14:45:16 UTC
Sent 17 Apr 2026, 14:45:33 UTC
Report deadline 22 Apr 2026, 14:45:33 UTC
Received 20 Apr 2026, 11:28:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 9 hours 55 min 40 sec
CPU time 9 hours 55 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.93 MB
Peak swap size 12.92 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:06:51 (8076): wrapper (7.9.26016): starting
17:06:51 (8076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
17:06:52 (8076): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:06:52 (8076): 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) : {3835192} normal block at 0x0000014A54F6D780, 8 bytes long.
 Data: <  AUJ   > 00 00 41 55 4A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000014A5504EA00, 1080 bytes long.
 Data: < X      ,       > 9C 58 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014A54F61E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:04:16 (22496): wrapper (7.9.26016): starting
07:04:16 (22496): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:50:33 (22496): C:/Windows/system32/cmd.exe exited; CPU time 35740.593750
16:50:33 (22496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 525147366 bytes.
Dumping objects ->
{1625} normal block at 0x00000209D4CA40D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x00000209D4CA4140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x00000209D4CA4760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x00000209D4CA41B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x00000209D4CA43E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x00000209D4C8EE30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x00000209D4C8E9E0, 102 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) : {1536} normal block at 0x00000209D4CA6C80, 8 bytes long.
 Data: <        > 00 00 17 D5 09 02 00 00 
{912} normal block at 0x00000209D4C8ED80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x00000209D4CA76D0, 8 bytes long.
 Data: < |      > A0 7C CA D4 09 02 00 00 
{298} normal block at 0x00000209D4C926A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000209D4CA71D0, 16 bytes long.
 Data: < {              > A8 7B CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000209D4CA7310, 16 bytes long.
 Data: < {              > 80 7B CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209D4CA0D50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000209D4CA75E0, 16 bytes long.
 Data: <X{              > 58 7B CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209D4CA74F0, 16 bytes long.
 Data: <0{              > 30 7B CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209D4CA74A0, 16 bytes long.
 Data: < {              > 08 7B CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209D4CA6A50, 16 bytes long.
 Data: < z              > E0 7A CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209D4CA4530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000209D4CA6A00, 16 bytes long.
 Data: <                > 88 F3 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209D4CA1770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000209D4CA6F50, 16 bytes long.
 Data: <`               > 60 F3 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209D4CA7810, 16 bytes long.
 Data: <8               > 38 F3 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209D4CA6E10, 16 bytes long.
 Data: <                > 10 F3 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209D4CA6D20, 16 bytes long.
 Data: <                > E8 F2 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209D4CA7450, 16 bytes long.
 Data: <                > C0 F2 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209D4CA6960, 16 bytes long.
 Data: <                > 98 F2 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209D4CA1710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000209D4CA7590, 16 bytes long.
 Data: <p               > 70 F2 C8 D4 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209D4C8F270, 320 bytes long.
 Data: < u              > 90 75 CA D4 09 02 00 00 10 17 CA D4 09 02 00 00 
{277} normal block at 0x00000209D4CA6CD0, 16 bytes long.
 Data: < z              > C0 7A CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209D4CA6BE0, 16 bytes long.
 Data: < z              > 98 7A CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209D4CA16B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000209D4CA7720, 16 bytes long.
 Data: <pz              > 70 7A CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209D4CA1530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000209D4CA69B0, 16 bytes long.
 Data: < y              > B8 79 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209D4CA6DC0, 16 bytes long.
 Data: < y              > 90 79 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209D4CA6F00, 16 bytes long.
 Data: <hy              > 68 79 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209D4CA7680, 16 bytes long.
 Data: <@y              > 40 79 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209D4CA6C30, 16 bytes long.
 Data: < y              > 18 79 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209D4CA7040, 16 bytes long.
 Data: < x              > F0 78 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209D4CA6EB0, 16 bytes long.
 Data: < F              > F0 46 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209D4CA46F0, 40 bytes long.
 Data: < n      0       > B0 6E CA D4 09 02 00 00 30 EE C8 D4 09 02 00 00 
{263} normal block at 0x00000209D4CA7270, 16 bytes long.
 Data: < x              > D0 78 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000209D4CA6B40, 16 bytes long.
 Data: < x              > A8 78 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209D4CA15F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000209D4CA73B0, 16 bytes long.
 Data: < x              > 80 78 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209D4CA7880, 992 bytes long.
 Data: < s              > B0 73 CA D4 09 02 00 00 F0 15 CA D4 09 02 00 00 
{95} normal block at 0x00000209D4CA1650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000209D4C9E080, 16 bytes long.
 Data: < D              > C0 44 CA D4 09 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000209D4CA44C0, 40 bytes long.
 Data: <        P       > 80 E0 C9 D4 09 02 00 00 50 16 CA D4 09 02 00 00 
{72} normal block at 0x00000209D4C9D770, 16 bytes long.
 Data: <  B             > 80 EA 42 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000209D4C9DEF0, 16 bytes long.
 Data: <@ B             > 40 E9 42 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000209D4C9DCC0, 16 bytes long.
 Data: < W?             > F8 57 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000209D4C9DC70, 16 bytes long.
 Data: < W?             > D8 57 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000209D4C9D2C0, 16 bytes long.
 Data: <P ?             > 50 04 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209D4C9D590, 16 bytes long.
 Data: <0 ?             > 30 04 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209D4C9DB80, 16 bytes long.
 Data: <  ?             > E0 02 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209D4C9DF90, 16 bytes long.
 Data: <  ?             > 10 04 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209D4C9D720, 16 bytes long.
 Data: <p ?             > 70 04 3F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209D4C9D680, 16 bytes long.
 Data: <  =             > 18 C0 3D A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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