Task 38596007

Name	p38_A01_A05_r0_5-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND4589_0
Workunit	31552110
Created	3 Mar 2026, 15:59:47 UTC
Sent	3 Mar 2026, 15:59:49 UTC
Report deadline	8 Mar 2026, 15:59:49 UTC
Received	7 Mar 2026, 5:13:40 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	647641
Run time	2 days 7 hours 20 min 18 sec
CPU time	2 days 5 hours 29 min 23 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,033.00 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	698.65 MB
Peak swap size	6.72 GB
Peak disk usage	3.23 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:01:38 (37080): wrapper (7.9.26016): starting
10:01:38 (37080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05_equil.pdb
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05_mdlambda.pdb
QB_A01_A05_min.pdb
QB_A01_A05_npt.pdb
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
QB_A01_A05_therm.pdb
run.bat
run.sh
10:01:40 (37080): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:01:40 (37080): 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) : {3835103} normal block at 0x000001C0EA6E7D60, 8 bytes long.
 Data: <  l     > 00 00 6C EA C0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001C0EC1C10D0, 1080 bytes long.
 Data: <$       X       > 24 95 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C0EA6F10A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:54:33 (35360): wrapper (7.9.26016): starting
13:54:33 (35360): 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) : {1452} normal block at 0x0000020BE46C34D0, 8 bytes long.
 Data: <        > 00 00 11 E6 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000020BE46C2650, 1080 bytes long.
 Data: < h      D       > A4 68 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
22:02:50 (22076): wrapper (7.9.26016): starting
22:02:50 (22076): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:13:18 (22076): C:/Windows/system32/cmd.exe exited; CPU time 2102.187500
23:13:18 (22076): 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: 65385302 bytes.
Dumping objects ->
{1540} normal block at 0x000001D88EC9C430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x000001D88EC9C580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000001D88EC9C2E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1507} normal block at 0x000001D88EC9C890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1496} normal block at 0x000001D88EC9C270, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1465} normal block at 0x000001D88EC8BA60, 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) : {1452} normal block at 0x000001D88ECA2F40, 8 bytes long.
 Data: <  b     > 00 00 62 90 D8 01 00 00 
{302} normal block at 0x000001D88ECA2B80, 8 bytes long.
 Data: < 8      > C0 38 CA 8E D8 01 00 00 
{293} normal block at 0x000001D88ECA1E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D88ECA2860, 16 bytes long.
 Data: < 7              > C8 37 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D88ECA2180, 16 bytes long.
 Data: < 7              > A0 37 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D88EC9DAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D88ECA27C0, 16 bytes long.
 Data: <x7              > 78 37 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D88ECA2A90, 16 bytes long.
 Data: <P7              > 50 37 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D88ECA2540, 16 bytes long.
 Data: <(7              > 28 37 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D88ECA2590, 16 bytes long.
 Data: < 7              > 00 37 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D88EC9C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D88ECA2130, 16 bytes long.
 Data: <                > 18 C6 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D88EC9E260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D88ECA28B0, 16 bytes long.
 Data: <                > F0 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D88ECA26D0, 16 bytes long.
 Data: <                > C8 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D88ECA25E0, 16 bytes long.
 Data: <                > A0 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D88ECA23B0, 16 bytes long.
 Data: <x               > 78 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D88ECA2EF0, 16 bytes long.
 Data: <P               > 50 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D88ECA2270, 16 bytes long.
 Data: <(               > 28 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D88EC9E800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D88ECA2770, 16 bytes long.
 Data: <                > 00 C5 C8 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D88EC8C500, 320 bytes long.
 Data: <p'              > 70 27 CA 8E D8 01 00 00 00 E8 C9 8E D8 01 00 00 
{272} normal block at 0x000001D88ECA2E50, 16 bytes long.
 Data: < 6              > E0 36 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D88ECA2720, 16 bytes long.
 Data: < 6              > B8 36 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D88EC9E7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D88ECA2D10, 16 bytes long.
 Data: < 6              > 90 36 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D88EC9E740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D88ECA2AE0, 16 bytes long.
 Data: < 5              > D8 35 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D88ECA2360, 16 bytes long.
 Data: < 5              > B0 35 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D88ECA2450, 16 bytes long.
 Data: < 5              > 88 35 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D88ECA22C0, 16 bytes long.
 Data: <`5              > 60 35 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D88ECA2E00, 16 bytes long.
 Data: <85              > 38 35 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D88ECA2630, 16 bytes long.
 Data: < 5              > 10 35 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D88ECA2220, 16 bytes long.
 Data: <                > B0 C7 C9 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D88EC9C7B0, 40 bytes long.
 Data: < "      `       > 20 22 CA 8E D8 01 00 00 60 BA C8 8E D8 01 00 00 
{258} normal block at 0x000001D88ECA2B30, 16 bytes long.
 Data: < 4              > F0 34 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D88ECA2400, 16 bytes long.
 Data: < 4              > C8 34 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D88EC9DEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D88ECA2950, 16 bytes long.
 Data: < 4              > A0 34 CA 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D88ECA34A0, 992 bytes long.
 Data: <P)              > 50 29 CA 8E D8 01 00 00 A0 DE C9 8E D8 01 00 00 
{90} normal block at 0x000001D88EC9DFC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D88EC98440, 16 bytes long.
 Data: <@               > 40 C7 C9 8E D8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D88EC9C740, 40 bytes long.
 Data: <@               > 40 84 C9 8E D8 01 00 00 C0 DF C9 8E D8 01 00 00 
{67} normal block at 0x000001D88EC97770, 16 bytes long.
 Data: <                > 80 EA CF 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D88EC97E00, 16 bytes long.
 Data: <@               > 40 E9 CF 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D88EC97B80, 16 bytes long.
 Data: < W              > F8 57 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D88EC97680, 16 bytes long.
 Data: < W              > D8 57 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D88EC98490, 16 bytes long.
 Data: <P               > 50 04 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D88EC97900, 16 bytes long.
 Data: <0               > 30 04 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D88EC97FE0, 16 bytes long.
 Data: <                > E0 02 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D88EC97720, 16 bytes long.
 Data: <                > 10 04 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D88EC97DB0, 16 bytes long.
 Data: <p               > 70 04 CC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D88EC983F0, 16 bytes long.
 Data: <                > 18 C0 CA 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>