Task 38606383
| Name | hif2a_A01_A37_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND2382_0 |
| Workunit | 31560176 |
| Created | 14 Apr 2026, 8:01:21 UTC |
| Sent | 14 Apr 2026, 8:01:21 UTC |
| Report deadline | 19 Apr 2026, 8:01:21 UTC |
| Received | 14 Apr 2026, 20:07:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 410651 |
| Run time | 7 hours 1 min 32 sec |
| CPU time | 6 hours 18 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,933.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 429.03 MB |
| Peak swap size | 2.59 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:08:10 (14552): wrapper (7.9.26016): starting
17:08:10 (14552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
17:08:11 (14552): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:08:11 (14552): 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 'E:\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 'E:\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) : {3835210} normal block at 0x0000017AE7D183B0, 8 bytes long.
Data: < z > 00 00 CD E7 7A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834068} normal block at 0x0000017AE9C547F0, 1080 bytes long.
Data: <X h > 58 1C 00 00 CD CD CD CD 68 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017AE7D25250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:08:53 (4572): wrapper (7.9.26016): starting
18:08:53 (4572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ E:\ProgramData\BOINC\slots\7\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1450} normal block at 0x0000023BBB2F5C50, 8 bytes long.
Data: < + ; > 00 00 2B BB 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000023BBB2F6D80, 1080 bytes long.
Data: <l. L > 6C 2E 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
01:31:52 (4480): wrapper (7.9.26016): starting
01:31:52 (4480): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ E:\ProgramData\BOINC\slots\7\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
05:07:11 (4480): C:/Windows/system32/cmd.exe exited; CPU time 11641.781250
05:07:11 (4480): 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: 169904388 bytes.
Dumping objects ->
{1538} normal block at 0x0000014F51570510, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x0000014F51570BA0, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x0000014F51570890, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1505} normal block at 0x0000014F51570C10, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1494} normal block at 0x0000014F51570B30, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1463} normal block at 0x0000014F51556F90, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1450} normal block at 0x0000014F51577870, 8 bytes long.
Data: < RO > 00 00 E5 52 4F 01 00 00
{309} normal block at 0x0000014F51577C30, 8 bytes long.
Data: <P WQO > 50 87 57 51 4F 01 00 00
{300} normal block at 0x0000014F5155E080, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000014F51577820, 16 bytes long.
Data: <X WQO > 58 86 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000014F51577BE0, 16 bytes long.
Data: <0 WQO > 30 86 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000014F5156DCD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000014F515777D0, 16 bytes long.
Data: < WQO > 08 86 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000014F51577780, 16 bytes long.
Data: < WQO > E0 85 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000014F51577730, 16 bytes long.
Data: < WQO > B8 85 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000014F515776E0, 16 bytes long.
Data: < WQO > 90 85 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000014F515705F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000014F51577960, 16 bytes long.
Data: < rWQO > 08 72 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000014F5156E570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000014F515775F0, 16 bytes long.
Data: < qWQO > E0 71 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000014F515773C0, 16 bytes long.
Data: < qWQO > B8 71 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000014F515782C0, 16 bytes long.
Data: < qWQO > 90 71 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000014F515775A0, 16 bytes long.
Data: <hqWQO > 68 71 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000014F51577690, 16 bytes long.
Data: <@qWQO > 40 71 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000014F51578270, 16 bytes long.
Data: < qWQO > 18 71 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000014F5156DFD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000014F51577910, 16 bytes long.
Data: < pWQO > F0 70 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000014F515770F0, 320 bytes long.
Data: < yWQO VQO > 10 79 57 51 4F 01 00 00 D0 DF 56 51 4F 01 00 00
{279} normal block at 0x0000014F51577550, 16 bytes long.
Data: <p WQO > 70 85 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000014F51578220, 16 bytes long.
Data: <H WQO > 48 85 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000014F5156E810, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000014F515781D0, 16 bytes long.
Data: < WQO > 20 85 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000014F5156E7B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000014F51577B90, 16 bytes long.
Data: <h WQO > 68 84 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000014F51577640, 16 bytes long.
Data: <@ WQO > 40 84 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000014F51577F00, 16 bytes long.
Data: < WQO > 18 84 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000014F51578130, 16 bytes long.
Data: < WQO > F0 83 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000014F51577F50, 16 bytes long.
Data: < WQO > C8 83 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000014F515780E0, 16 bytes long.
Data: < WQO > A0 83 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000014F51577500, 16 bytes long.
Data: <p WQO > 70 09 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000014F51570970, 40 bytes long.
Data: < uWQO oUQO > 00 75 57 51 4F 01 00 00 90 6F 55 51 4F 01 00 00
{265} normal block at 0x0000014F51578090, 16 bytes long.
Data: < WQO > 80 83 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000014F515779B0, 16 bytes long.
Data: <X WQO > 58 83 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000014F5156E690, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000014F515778C0, 16 bytes long.
Data: <0 WQO > 30 83 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000014F51578330, 992 bytes long.
Data: < xWQO VQO > C0 78 57 51 4F 01 00 00 90 E6 56 51 4F 01 00 00
{97} normal block at 0x0000014F5156E390, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000014F51569690, 16 bytes long.
Data: < WQO > 20 08 57 51 4F 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000014F51570820, 40 bytes long.
Data: < VQO VQO > 90 96 56 51 4F 01 00 00 90 E3 56 51 4F 01 00 00
{72} normal block at 0x0000014F51569BE0, 16 bytes long.
Data: < 6I > 80 EA 36 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000014F51569320, 16 bytes long.
Data: <@ 6I > 40 E9 36 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000014F51569B90, 16 bytes long.
Data: < W3I > F8 57 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000014F51569050, 16 bytes long.
Data: < W3I > D8 57 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000014F51568FB0, 16 bytes long.
Data: <P 3I > 50 04 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000014F515698C0, 16 bytes long.
Data: <0 3I > 30 04 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000014F51569870, 16 bytes long.
Data: < 3I > E0 02 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000014F51568E70, 16 bytes long.
Data: < 3I > 10 04 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000014F51569D70, 16 bytes long.
Data: <p 3I > 70 04 33 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000014F51569B40, 16 bytes long.
Data: < 1I > 18 C0 31 49 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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