Task 38635491
| Name | shp2_A25_A16_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND9593_0 |
| Workunit | 31583941 |
| Created | 28 Apr 2026, 13:15:48 UTC |
| Sent | 28 Apr 2026, 13:21:56 UTC |
| Report deadline | 3 May 2026, 13:21:56 UTC |
| Received | 6 May 2026, 14:25:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639812 |
| Run time | 2 days 14 hours 56 min 43 sec |
| CPU time | 18 hours 2 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,794.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 973.60 MB |
| Peak swap size | 13.27 GB |
| Peak disk usage | 3.25 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:32:13 (25648): wrapper (7.9.26016): starting
04:32:13 (25648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
04:32:15 (25648): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:32:15 (25648): 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\1\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\1\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.
06:22:13 (8964): wrapper (7.9.26016): starting
06:22:13 (8964): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1698} normal block at 0x00000238E6C0A820, 8 bytes long.
Data: < 8 > 00 00 02 E7 38 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000238E6C09A40, 1080 bytes long.
Data: < U ` > D0 55 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
Object dump complete.
08:16:40 (27472): wrapper (7.9.26016): starting
08:16:40 (27472): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1698} normal block at 0x000002357AF65DB0, 8 bytes long.
Data: < z5 > 00 00 F3 7A 35 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002357AF66970, 1080 bytes long.
Data: <DT D > 44 54 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
08:17:41 (9624): wrapper (7.9.26016): starting
08:17:41 (9624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1698} normal block at 0x0000022FC96D5AB0, 8 bytes long.
Data: < / > 00 00 C6 C9 2F 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022FC96D6AD0, 1080 bytes long.
Data: <D$ , > 44 24 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
08:21:02 (31244): wrapper (7.9.26016): starting
08:21:02 (31244): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:55:27 (31244): C:/Windows/system32/cmd.exe exited; CPU time 34113.703125
16:55:27 (31244): 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: 1910876088 bytes.
Dumping objects ->
{1786} normal block at 0x000002618F744DE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1775} normal block at 0x000002618F744C90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1764} normal block at 0x000002618F744BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1753} normal block at 0x000002618F744C20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1742} normal block at 0x000002618F744D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1711} normal block at 0x000002618F72F3D0, 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) : {1698} normal block at 0x000002618F745A70, 8 bytes long.
Data: < ) a > 00 00 29 91 61 02 00 00
{306} normal block at 0x000002618F745F20, 8 bytes long.
Data: < ft a > D0 66 74 8F 61 02 00 00
{297} normal block at 0x000002618F735B50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002618F745700, 16 bytes long.
Data: < et a > D8 65 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002618F7456B0, 16 bytes long.
Data: < et a > B0 65 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002618F740050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002618F745ED0, 16 bytes long.
Data: < et a > 88 65 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002618F745660, 16 bytes long.
Data: <`et a > 60 65 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002618F745570, 16 bytes long.
Data: <8et a > 38 65 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002618F7459D0, 16 bytes long.
Data: < et a > 10 65 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002618F7446E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002618F745390, 16 bytes long.
Data: <h r a > 68 E1 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002618F73FC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002618F745A20, 16 bytes long.
Data: <@ r a > 40 E1 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002618F745340, 16 bytes long.
Data: < r a > 18 E1 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002618F7461A0, 16 bytes long.
Data: < r a > F0 E0 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002618F745930, 16 bytes long.
Data: < r a > C8 E0 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002618F745980, 16 bytes long.
Data: < r a > A0 E0 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002618F746240, 16 bytes long.
Data: <x r a > 78 E0 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002618F73FBD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002618F745E80, 16 bytes long.
Data: <P r a > 50 E0 72 8F 61 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002618F72E050, 320 bytes long.
Data: < ^t a s a > 80 5E 74 8F 61 02 00 00 D0 FB 73 8F 61 02 00 00
{276} normal block at 0x000002618F746060, 16 bytes long.
Data: < dt a > F0 64 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002618F745520, 16 bytes long.
Data: < dt a > C8 64 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002618F73FB70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002618F745C00, 16 bytes long.
Data: < dt a > A0 64 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002618F7404D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002618F7455C0, 16 bytes long.
Data: < ct a > E8 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002618F7454D0, 16 bytes long.
Data: < ct a > C0 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002618F7453E0, 16 bytes long.
Data: < ct a > 98 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002618F745610, 16 bytes long.
Data: <pct a > 70 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002618F745750, 16 bytes long.
Data: <Hct a > 48 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002618F745DE0, 16 bytes long.
Data: < ct a > 20 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002618F745480, 16 bytes long.
Data: < Gt a > C0 47 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002618F7447C0, 40 bytes long.
Data: < Tt a r a > 80 54 74 8F 61 02 00 00 D0 F3 72 8F 61 02 00 00
{262} normal block at 0x000002618F7452F0, 16 bytes long.
Data: < ct a > 00 63 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002618F746150, 16 bytes long.
Data: < bt a > D8 62 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002618F740350, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002618F745E30, 16 bytes long.
Data: < bt a > B0 62 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002618F7462B0, 992 bytes long.
Data: <0^t a P t a > 30 5E 74 8F 61 02 00 00 50 03 74 8F 61 02 00 00
{94} normal block at 0x000002618F73F990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002618F73F6A0, 16 bytes long.
Data: <pMt a > 70 4D 74 8F 61 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002618F744D70, 40 bytes long.
Data: < s a s a > A0 F6 73 8F 61 02 00 00 90 F9 73 8F 61 02 00 00
{71} normal block at 0x000002618F73EC00, 16 bytes long.
Data: < > 80 EA F0 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002618F73F470, 16 bytes long.
Data: <@ > 40 E9 F0 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002618F73E840, 16 bytes long.
Data: < W > F8 57 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002618F73ECF0, 16 bytes long.
Data: < W > D8 57 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002618F73EA70, 16 bytes long.
Data: <P > 50 04 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002618F73F100, 16 bytes long.
Data: <0 > 30 04 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002618F73EBB0, 16 bytes long.
Data: < > E0 02 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002618F73F510, 16 bytes long.
Data: < > 10 04 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002618F73F380, 16 bytes long.
Data: <p > 70 04 ED F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002618F73EAC0, 16 bytes long.
Data: < > 18 C0 EB F0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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