Task 38627799
| Name | HIF2A_2_A37_A07_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND3144_1 |
| Workunit | 31577568 |
| Created | 24 Apr 2026, 13:22:46 UTC |
| Sent | 24 Apr 2026, 13:23:45 UTC |
| Report deadline | 29 Apr 2026, 13:23:45 UTC |
| Received | 24 Apr 2026, 17:50:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643614 |
| Run time | 2 hours 13 min 20 sec |
| CPU time | 2 hours 13 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,916.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 485.64 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:58:59 (21292): wrapper (7.9.26016): starting
09:58:59 (21292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
09:59:00 (21292): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:59:00 (21292): 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) : {3835436} normal block at 0x000002194B2BF230, 8 bytes long.
Data: < eK > 00 00 65 4B 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002194B2EB3F0, 1080 bytes long.
Data: < e x > DC 65 00 00 CD CD CD CD 78 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002194B2B2DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:09:44 (48312): wrapper (7.9.26016): starting
12:09:44 (48312): 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
13:49:53 (48312): C:/Windows/system32/cmd.exe exited; CPU time 6047.203125
13:49:53 (48312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 119030274 bytes.
Dumping objects ->
{1869} normal block at 0x000001F044E74480, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1858} normal block at 0x000001F044E74100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1847} normal block at 0x000001F044E74090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1836} normal block at 0x000001F044E74330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1825} normal block at 0x000001F044E74170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1794} normal block at 0x000001F044E606D0, 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) : {1781} normal block at 0x000001F044E74AD0, 8 bytes long.
Data: < /E > 00 00 2F 45 F0 01 00 00
{306} normal block at 0x000001F044E755C0, 8 bytes long.
Data: < \ D > 80 5C E7 44 F0 01 00 00
{297} normal block at 0x000001F044E61CE0, 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 0x000001F044E748A0, 16 bytes long.
Data: < [ D > 88 5B E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F044E757F0, 16 bytes long.
Data: <`[ D > 60 5B E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F044E71190, 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 0x000001F044E75480, 16 bytes long.
Data: <8[ D > 38 5B E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F044E75430, 16 bytes long.
Data: < [ D > 10 5B E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F044E75570, 16 bytes long.
Data: < Z D > E8 5A E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F044E74FD0, 16 bytes long.
Data: < Z D > C0 5A E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F044E742C0, 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 0x000001F044E75110, 16 bytes long.
Data: <h D > 68 ED E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F044E70A70, 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 0x000001F044E74D50, 16 bytes long.
Data: <@ D > 40 ED E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F044E75390, 16 bytes long.
Data: < D > 18 ED E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F044E74DA0, 16 bytes long.
Data: < D > F0 EC E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F044E752A0, 16 bytes long.
Data: < D > C8 EC E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F044E749E0, 16 bytes long.
Data: < D > A0 EC E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F044E74F30, 16 bytes long.
Data: <x D > 78 EC E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F044E70D10, 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 0x000001F044E748F0, 16 bytes long.
Data: <P D > 50 EC E5 44 F0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F044E5EC50, 320 bytes long.
Data: < H D D > F0 48 E7 44 F0 01 00 00 10 0D E7 44 F0 01 00 00
{276} normal block at 0x000001F044E74BC0, 16 bytes long.
Data: < Z D > A0 5A E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F044E75250, 16 bytes long.
Data: <xZ D > 78 5A E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F044E710D0, 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 0x000001F044E757A0, 16 bytes long.
Data: <PZ D > 50 5A E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F044E70CB0, 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 0x000001F044E74EE0, 16 bytes long.
Data: < Y D > 98 59 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F044E74E90, 16 bytes long.
Data: <pY D > 70 59 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F044E752F0, 16 bytes long.
Data: <HY D > 48 59 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F044E74E40, 16 bytes long.
Data: < Y D > 20 59 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F044E74F80, 16 bytes long.
Data: < X D > F8 58 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F044E74DF0, 16 bytes long.
Data: < X D > D0 58 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F044E753E0, 16 bytes long.
Data: < A D > E0 41 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F044E741E0, 40 bytes long.
Data: < S D D > E0 53 E7 44 F0 01 00 00 D0 06 E6 44 F0 01 00 00
{262} normal block at 0x000001F044E75700, 16 bytes long.
Data: < X D > B0 58 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F044E750C0, 16 bytes long.
Data: < X D > 88 58 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F044E715B0, 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 0x000001F044E75070, 16 bytes long.
Data: <`X D > 60 58 E7 44 F0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F044E75860, 992 bytes long.
Data: <pP D D > 70 50 E7 44 F0 01 00 00 B0 15 E7 44 F0 01 00 00
{94} normal block at 0x000001F044E71730, 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 0x000001F044E6D360, 16 bytes long.
Data: <p D > 70 02 E6 44 F0 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F044E60270, 40 bytes long.
Data: <` D 0 D > 60 D3 E6 44 F0 01 00 00 30 17 E7 44 F0 01 00 00
{71} normal block at 0x000001F044E6D5E0, 16 bytes long.
Data: < > 80 EA DD C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F044E6D9F0, 16 bytes long.
Data: <@ > 40 E9 DD C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F044E6D860, 16 bytes long.
Data: < W > F8 57 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F044E6D2C0, 16 bytes long.
Data: < W > D8 57 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F044E6D590, 16 bytes long.
Data: <P > 50 04 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F044E6D3B0, 16 bytes long.
Data: <0 > 30 04 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F044E6D4F0, 16 bytes long.
Data: < > E0 02 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F044E6D270, 16 bytes long.
Data: < > 10 04 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F044E6DEA0, 16 bytes long.
Data: <p > 70 04 DA C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F044E6DAE0, 16 bytes long.
Data: < > 18 C0 D8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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