Task 38600758

Name	p38_A30_A31_r0_3-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND0985_0
Workunit	31555428
Created	9 Apr 2026, 6:52:19 UTC
Sent	9 Apr 2026, 6:52:23 UTC
Report deadline	14 Apr 2026, 6:52:23 UTC
Received	9 Apr 2026, 18:19:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640138
Run time	4 hours 28 min 3 sec
CPU time	4 hours 28 min 3 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	30,213.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	667.97 MB
Peak swap size	6.85 GB
Peak disk usage	3.06 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:56:59 (21088): wrapper (7.9.26016): starting
02:56:59 (21088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
02:57:00 (21088): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:57:00 (21088): 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) : {3835183} normal block at 0x000001B50D4DE120, 8 bytes long.
 Data: <  K     > 00 00 4B 0D B5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001B50D4CDBB0, 1080 bytes long.
 Data: <                > BC E1 00 00 CD CD CD CD 80 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B50D4D19A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
04:56:01 (41836): wrapper (7.9.26016): starting
04:56:01 (41836): 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) : {1534} normal block at 0x0000024AC5AC76E0, 8 bytes long.
 Data: <    J   > 00 00 F9 C5 4A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x0000024AC5AC82A0, 1080 bytes long.
 Data: <`               > 60 BA 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
11:38:49 (57412): wrapper (7.9.26016): starting
11:38:49 (57412): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:18:31 (57412): C:/Windows/system32/cmd.exe exited; CPU time 9704.765625
14:18:31 (57412): 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: 213129340 bytes.
Dumping objects ->
{1623} normal block at 0x000001D4A6132E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1612} normal block at 0x000001D4A6132FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1601} normal block at 0x000001D4A6133430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1590} normal block at 0x000001D4A6133200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1579} normal block at 0x000001D4A61332E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1548} normal block at 0x000001D4A612FC90, 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) : {1534} normal block at 0x000001D4A6137770, 8 bytes long.
 Data: <  Z     > 00 00 5A A6 D4 01 00 00 
{300} normal block at 0x000001D4A6137900, 8 bytes long.
 Data: <p       > 70 84 13 A6 D4 01 00 00 
{291} normal block at 0x000001D4A6122700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D4A6137130, 16 bytes long.
 Data: <x               > 78 83 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D4A61374A0, 16 bytes long.
 Data: <P               > 50 83 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4A61324E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D4A6137720, 16 bytes long.
 Data: <(               > 28 83 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D4A6137400, 16 bytes long.
 Data: <                > 00 83 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4A61376D0, 16 bytes long.
 Data: <                > D8 82 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4A6137A90, 16 bytes long.
 Data: <                > B0 82 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4A6133270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D4A6137F90, 16 bytes long.
 Data: <                > B8 F6 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4A6131BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D4A61373B0, 16 bytes long.
 Data: <                > 90 F6 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4A6137EF0, 16 bytes long.
 Data: <h               > 68 F6 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D4A61375E0, 16 bytes long.
 Data: <@               > 40 F6 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D4A6137360, 16 bytes long.
 Data: <                > 18 F6 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4A6137EA0, 16 bytes long.
 Data: <                > F0 F5 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D4A6137AE0, 16 bytes long.
 Data: <                > C8 F5 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4A6132780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D4A6137DB0, 16 bytes long.
 Data: <                > A0 F5 11 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D4A611F5A0, 320 bytes long.
 Data: < }       '      > B0 7D 13 A6 D4 01 00 00 80 27 13 A6 D4 01 00 00 
{270} normal block at 0x000001D4A6137F40, 16 bytes long.
 Data: <                > 90 82 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D4A6137E50, 16 bytes long.
 Data: <h               > 68 82 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4A6131EE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D4A6137810, 16 bytes long.
 Data: <@               > 40 82 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4A6132900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D4A6137540, 16 bytes long.
 Data: <                > 88 81 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4A6137B80, 16 bytes long.
 Data: <`               > 60 81 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D4A6137C70, 16 bytes long.
 Data: <8               > 38 81 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4A6137680, 16 bytes long.
 Data: <                > 10 81 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4A6137310, 16 bytes long.
 Data: <                > E8 80 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D4A6137630, 16 bytes long.
 Data: <                > C0 80 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D4A61379A0, 16 bytes long.
 Data: < 4              > A0 34 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D4A61334A0, 40 bytes long.
 Data: < y              > A0 79 13 A6 D4 01 00 00 90 FC 12 A6 D4 01 00 00 
{256} normal block at 0x000001D4A61372C0, 16 bytes long.
 Data: <                > A0 80 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D4A6137270, 16 bytes long.
 Data: <x               > 78 80 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D4A6131F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D4A6137D60, 16 bytes long.
 Data: <P               > 50 80 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D4A6138050, 992 bytes long.
 Data: <`}      @       > 60 7D 13 A6 D4 01 00 00 40 1F 13 A6 D4 01 00 00 
{88} normal block at 0x000001D4A61328A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D4A612DDA0, 16 bytes long.
 Data: < .              > 10 2E 13 A6 D4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D4A6132E10, 40 bytes long.
 Data: <         (      > A0 DD 12 A6 D4 01 00 00 A0 28 13 A6 D4 01 00 00 
{65} normal block at 0x000001D4A612DA80, 16 bytes long.
 Data: <  |             > 80 EA 7C 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D4A612DF30, 16 bytes long.
 Data: <@ |             > 40 E9 7C 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D4A612E200, 16 bytes long.
 Data: < Wy             > F8 57 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4A612D620, 16 bytes long.
 Data: < Wy             > D8 57 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D4A612DD00, 16 bytes long.
 Data: <P y             > 50 04 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D4A612D850, 16 bytes long.
 Data: <0 y             > 30 04 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D4A612DFD0, 16 bytes long.
 Data: <  y             > E0 02 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D4A612DDF0, 16 bytes long.
 Data: <  y             > 10 04 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D4A612E520, 16 bytes long.
 Data: <p y             > 70 04 79 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D4A612E480, 16 bytes long.
 Data: <  w             > 18 C0 77 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>