Task 38581399
| Name | HIF2A_A20_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7321_0 |
| Workunit | 31545923 |
| Created | 12 Dec 2025, 10:46:59 UTC |
| Sent | 12 Dec 2025, 10:47:39 UTC |
| Report deadline | 17 Dec 2025, 10:47:39 UTC |
| Received | 17 Dec 2025, 18:44:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640745 |
| Run time | 1 days 9 hours 16 min 31 sec |
| CPU time | 10 hours 39 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,855.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 518.02 MB |
| Peak swap size | 12.64 GB |
| Peak disk usage | 4.34 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:34:36 (51528): wrapper (7.9.26016): starting
01:34:36 (51528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
01:34:42 (51528): Library/usr/bin/tar.exe exited; CPU time 0.109375
01:34:42 (51528): 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) : {3835439} normal block at 0x000002497F93DB80, 8 bytes long.
Data: < I > 00 00 8C 7F 49 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000024901656940, 1080 bytes long.
Data: <8 > 38 84 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002497F930D30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:08:21 (52836): wrapper (7.9.26016): starting
22:08:21 (52836): 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) : {3850122} normal block at 0x000001A600BAE180, 8 bytes long.
Data: < > 00 00 B7 00 A6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001A602875B60, 1080 bytes long.
Data: <@t > 40 74 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A600BA1740, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:17:12 (52684): wrapper (7.9.26016): starting
23:17:12 (52684): 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) : {3850122} normal block at 0x000001ED4815D720, 8 bytes long.
Data: < H > 00 00 11 48 ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001ED49FA4860, 1080 bytes long.
Data: <t > 74 BB 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001ED48150E90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:07:55 (56276): wrapper (7.9.26016): starting
00:07:55 (56276): 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) : {3850122} normal block at 0x00000219B2E7E660, 8 bytes long.
Data: < ; > 00 00 3B B3 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000219B4D24DC0, 1080 bytes long.
Data: < \ > FC DF 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000219B2E73690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:48:10 (59372): wrapper (7.9.26016): starting
04:48:10 (59372): 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) : {3850122} normal block at 0x00000201678DD860, 8 bytes long.
Data: < g > 00 00 DB 67 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000201696E6C30, 1080 bytes long.
Data: < > CC F4 00 00 CD CD CD CD C0 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000201678CFBF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:34:30 (62652): wrapper (7.9.26016): starting
06:34:30 (62652): 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
07:29:22 (62652): C:/Windows/system32/cmd.exe exited; CPU time 3276.203125
07:29:22 (62652): 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: 72958220 bytes.
Dumping objects ->
{3850210} normal block at 0x000001B4F08ED000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850199} normal block at 0x000001B4EEB970E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850188} normal block at 0x000001B4EEB975B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850177} normal block at 0x000001B4EEB97070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850166} normal block at 0x000001B4EEB974D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850135} normal block at 0x000001B4F08DCF40, 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) : {3850122} normal block at 0x000001B4EEB8FBD0, 8 bytes long.
Data: < öî´ > 00 00 F6 EE B4 01 00 00
{3848652} normal block at 0x000001B4EEB8FB30, 8 bytes long.
Data: <`ç~ð´ > 60 E7 7E F0 B4 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B4EEB81AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B4EEB82970, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001B4EEB98510, 16 bytes long.
Data: <hŽ¹î´ > 68 8E B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B4EEB97F20, 16 bytes long.
Data: <@Ž¹î´ > 40 8E B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B4EEB92560, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001B4EEB97A20, 16 bytes long.
Data: < Ž¹î´ > 18 8E B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B4EEB984C0, 16 bytes long.
Data: <ð ¹î´ > F0 8D B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B4EEB98830, 16 bytes long.
Data: <È ¹î´ > C8 8D B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B4EEB985B0, 16 bytes long.
Data: <  ¹î´ > A0 8D B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B4EEB97690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001B4EEB98470, 16 bytes long.
Data: <hx¹î´ > 68 78 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B4EEB91DE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001B4EEB979D0, 16 bytes long.
Data: <@x¹î´ > 40 78 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B4EEB988D0, 16 bytes long.
Data: < x¹î´ > 18 78 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B4EEB97E80, 16 bytes long.
Data: <ðw¹î´ > F0 77 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B4EEB97E30, 16 bytes long.
Data: <Èw¹î´ > C8 77 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B4EEB98420, 16 bytes long.
Data: < w¹î´ > A0 77 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B4EEB98240, 16 bytes long.
Data: <xw¹î´ > 78 77 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B4EEB91F60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001B4EEB98880, 16 bytes long.
Data: <Pw¹î´ > 50 77 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B4EEB97750, 320 bytes long.
Data: < ¹î´ ` ¹î´ > 80 88 B9 EE B4 01 00 00 60 1F B9 EE B4 01 00 00
{280} normal block at 0x000001B4EEB98740, 16 bytes long.
Data: < ¹î´ > 80 8D B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B4EEB981A0, 16 bytes long.
Data: <X ¹î´ > 58 8D B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B4EEB91D20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001B4EEB983D0, 16 bytes long.
Data: <0 ¹î´ > 30 8D B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B4EEB91CC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001B4EEB986F0, 16 bytes long.
Data: <xŒ¹î´ > 78 8C B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B4EEB98650, 16 bytes long.
Data: <PŒ¹î´ > 50 8C B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B4EEB987E0, 16 bytes long.
Data: <(Œ¹î´ > 28 8C B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B4EEB97A70, 16 bytes long.
Data: < Œ¹î´ > 00 8C B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B4EEB981F0, 16 bytes long.
Data: <Ø‹¹î´ > D8 8B B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B4EEB98380, 16 bytes long.
Data: <°‹¹î´ > B0 8B B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B4EEB97DE0, 16 bytes long.
Data: < v¹î´ > 20 76 B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B4EEB97620, 40 bytes long.
Data: <à}¹î´ @Ï ð´ > E0 7D B9 EE B4 01 00 00 40 CF 8D F0 B4 01 00 00
{266} normal block at 0x000001B4EEB97B60, 16 bytes long.
Data: < ‹¹î´ > 90 8B B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B4EEB97ED0, 16 bytes long.
Data: <h‹¹î´ > 68 8B B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B4EEB91780, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001B4EEB986A0, 16 bytes long.
Data: <@‹¹î´ > 40 8B B9 EE B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B4EEB98B40, 992 bytes long.
Data: < †¹î´ ¹î´ > A0 86 B9 EE B4 01 00 00 80 17 B9 EE B4 01 00 00
{98} normal block at 0x000001B4EEB92080, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001B4EEB8F450, 16 bytes long.
Data: <à ¸î´ > E0 16 B8 EE B4 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001B4EEB816E0, 40 bytes long.
Data: <Pô¸î´ ¹î´ > 50 F4 B8 EE B4 01 00 00 80 20 B9 EE B4 01 00 00
{75} normal block at 0x000001B4EEB8FB80, 16 bytes long.
Data: < êÃO÷ > 80 EA C3 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B4EEB8F360, 16 bytes long.
Data: <@éÃO÷ > 40 E9 C3 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B4EEB8FE50, 16 bytes long.
Data: <øWÀO÷ > F8 57 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B4EEB8FDB0, 16 bytes long.
Data: <ØWÀO÷ > D8 57 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B4EEB8F180, 16 bytes long.
Data: <P ÀO÷ > 50 04 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B4EEB8F810, 16 bytes long.
Data: <0 ÀO÷ > 30 04 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B4EEB8FC20, 16 bytes long.
Data: <à ÀO÷ > E0 02 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B4EEB8F0E0, 16 bytes long.
Data: < ÀO÷ > 10 04 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B4EEB8F310, 16 bytes long.
Data: <p ÀO÷ > 70 04 C0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B4EEB8FD10, 16 bytes long.
Data: < À¾O÷ > 18 C0 BE 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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