Task 38622538
| Name | HIF2A_2_A32_A17_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1485_0 |
| Workunit | 31573279 |
| Created | 20 Apr 2026, 19:27:19 UTC |
| Sent | 20 Apr 2026, 19:27:24 UTC |
| Report deadline | 25 Apr 2026, 19:27:24 UTC |
| Received | 21 Apr 2026, 0:08:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632144 |
| Run time | 1 hours 49 min 55 sec |
| CPU time | 1 hours 47 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 468.37 MB |
| Peak swap size | 6.52 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:35:03 (25108): wrapper (7.9.26016): starting
12:35:03 (25108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
12:35:04 (25108): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:35:04 (25108): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835539} normal block at 0x000001D054A6E510, 8 bytes long.
Data: < T > 00 00 DC 54 D0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001D0564CE870, 1080 bytes long.
Data: <x3 > 78 33 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D054A61680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:39:28 (50972): wrapper (7.9.26016): starting
14:39:28 (50972): 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.
15:05:11 (3964): wrapper (7.9.26016): starting
15:05:11 (3964): 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) : {1881} normal block at 0x000001D4C18470A0, 8 bytes long.
Data: < > 00 00 D3 C1 D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001D4C1847990, 1080 bytes long.
Data: <H > 48 13 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
16:39:58 (49864): wrapper (7.9.26016): starting
16:39:58 (49864): 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
17:07:33 (49864): C:/Windows/system32/cmd.exe exited; CPU time 1632.046875
17:07:33 (49864): 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: 43615636 bytes.
Dumping objects ->
{1970} normal block at 0x0000022118A958F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1959} normal block at 0x0000022118A95880, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1948} normal block at 0x0000022118A95570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1937} normal block at 0x0000022118A95340, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1926} normal block at 0x0000022118A95810, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1895} normal block at 0x0000022118A80B00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1884} normal block at 0x0000022118A7D9E0, 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) : {1881} normal block at 0x0000022118A96290, 8 bytes long.
Data: < ! > 00 00 A1 18 21 02 00 00
{1070} normal block at 0x0000022118A7BCF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x0000022118A961F0, 8 bytes long.
Data: <Pn ! > 50 6E A9 18 21 02 00 00
{300} normal block at 0x0000022118A7D0B0, 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 0x0000022118A96150, 16 bytes long.
Data: <Xm ! > 58 6D A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000022118A96470, 16 bytes long.
Data: <0m ! > 30 6D A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022118A8FD20, 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 0x0000022118A96330, 16 bytes long.
Data: < m ! > 08 6D A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022118A96880, 16 bytes long.
Data: < l ! > E0 6C A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022118A968D0, 16 bytes long.
Data: < l ! > B8 6C A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022118A95D40, 16 bytes long.
Data: < l ! > 90 6C A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022118A955E0, 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 0x0000022118A96240, 16 bytes long.
Data: < ! > D8 15 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022118A8FC00, 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 0x0000022118A962E0, 16 bytes long.
Data: < ! > B0 15 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022118A96830, 16 bytes long.
Data: < ! > 88 15 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022118A96420, 16 bytes long.
Data: <` ! > 60 15 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022118A96100, 16 bytes long.
Data: <8 ! > 38 15 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022118A964C0, 16 bytes long.
Data: < ! > 10 15 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022118A96790, 16 bytes long.
Data: < ! > E8 14 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022118A8F540, 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 0x0000022118A95B60, 16 bytes long.
Data: < ! > C0 14 A8 18 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022118A814C0, 320 bytes long.
Data: <`[ ! @ ! > 60 5B A9 18 21 02 00 00 40 F5 A8 18 21 02 00 00
{279} normal block at 0x0000022118A95DE0, 16 bytes long.
Data: <pl ! > 70 6C A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022118A965B0, 16 bytes long.
Data: <Hl ! > 48 6C A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022118A8FB40, 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 0x0000022118A963D0, 16 bytes long.
Data: < l ! > 20 6C A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022118A8F9C0, 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 0x0000022118A96010, 16 bytes long.
Data: <hk ! > 68 6B A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022118A95B10, 16 bytes long.
Data: <@k ! > 40 6B A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022118A95FC0, 16 bytes long.
Data: < k ! > 18 6B A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022118A960B0, 16 bytes long.
Data: < j ! > F0 6A A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022118A967E0, 16 bytes long.
Data: < j ! > C8 6A A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022118A95ED0, 16 bytes long.
Data: < j ! > A0 6A A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022118A95BB0, 16 bytes long.
Data: < R ! > D0 52 A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022118A952D0, 40 bytes long.
Data: < [ ! ! > B0 5B A9 18 21 02 00 00 00 0B A8 18 21 02 00 00
{265} normal block at 0x0000022118A961A0, 16 bytes long.
Data: < j ! > 80 6A A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022118A95AC0, 16 bytes long.
Data: <Xj ! > 58 6A A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022118A90080, 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 0x0000022118A96060, 16 bytes long.
Data: <0j ! > 30 6A A9 18 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022118A96A30, 992 bytes long.
Data: <`` ! ! > 60 60 A9 18 21 02 00 00 80 00 A9 18 21 02 00 00
{97} normal block at 0x0000022118A8FA20, 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 0x0000022118A8DFB0, 16 bytes long.
Data: <p ! > 70 D9 A7 18 21 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000022118A7D970, 40 bytes long.
Data: < ! ! > B0 DF A8 18 21 02 00 00 20 FA A8 18 21 02 00 00
{74} normal block at 0x0000022118A8DA60, 16 bytes long.
Data: < w > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022118A8D2E0, 16 bytes long.
Data: <@ w > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022118A8D600, 16 bytes long.
Data: < W w > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022118A8E0F0, 16 bytes long.
Data: < W w > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022118A8D6A0, 16 bytes long.
Data: <P w > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022118A8D7E0, 16 bytes long.
Data: <0 w > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022118A8DF60, 16 bytes long.
Data: < w > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022118A8D5B0, 16 bytes long.
Data: < w > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022118A8E0A0, 16 bytes long.
Data: <p w > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022118A8D290, 16 bytes long.
Data: < w > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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