Task 38583800
| Name | HIF2A_A31_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND6059_0 |
| Workunit | 31547837 |
| Created | 14 Dec 2025, 17:25:32 UTC |
| Sent | 14 Dec 2025, 17:25:37 UTC |
| Report deadline | 19 Dec 2025, 17:25:37 UTC |
| Received | 19 Dec 2025, 19:00:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616020 |
| Run time | 4 hours 29 min 32 sec |
| CPU time | 4 hours 21 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,745.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 442.17 MB |
| Peak swap size | 7.99 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:31:24 (16532): wrapper (7.9.26016): starting
18:31:24 (16532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
18:31:26 (16532): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:31:26 (16532): 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) : {3835179} normal block at 0x000001A4B20EDF40, 8 bytes long.
Data: < Q > 00 00 51 B2 A4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001A4B3FA5B20, 1080 bytes long.
Data: < > F8 1F 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A4B20E11C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:04:53 (22536): wrapper (7.9.26016): starting
21:04:53 (22536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x000001F183185F70, 8 bytes long.
Data: < n > 00 00 6E 83 F1 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001F183186C10, 1080 bytes long.
Data: <PQ > 50 51 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:21:55 (1512): wrapper (7.9.26016): starting
21:21:55 (1512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x000001D062354F30, 8 bytes long.
Data: < b > 00 00 7F 62 D0 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001D062356B20, 1080 bytes long.
Data: <, > 2C 1F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:35:22 (26500): wrapper (7.9.26016): starting
21:35:22 (26500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x000002CD6A5F49F0, 8 bytes long.
Data: < j > 00 00 B6 6A CD 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002CD6A5F66C0, 1080 bytes long.
Data: <lU > 6C 55 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
20:16:48 (2060): wrapper (7.9.26016): starting
20:16:48 (2060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
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
22:15:37 (2060): C:/Windows/system32/cmd.exe exited; CPU time 6995.578125
22:15:37 (2060): 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: 144091978 bytes.
Dumping objects ->
{1628} normal block at 0x000001A9E3145010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1617} normal block at 0x000001A9E3144FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1606} normal block at 0x000001A9E3144BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1595} normal block at 0x000001A9E3144A60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000001A9E3145160, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1553} normal block at 0x000001A9E312C370, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001A9E312D510, 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) : {1539} normal block at 0x000001A9E31463E0, 8 bytes long.
Data: < > 00 00 0F E3 A9 01 00 00
{915} normal block at 0x000001A9E312C2C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000001A9E3146390, 8 bytes long.
Data: <Pj > 50 6A 14 E3 A9 01 00 00
{298} normal block at 0x000001A9E3132570, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001A9E31462A0, 16 bytes long.
Data: <Xi > 58 69 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A9E3146250, 16 bytes long.
Data: <0i > 30 69 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A9E31402D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001A9E3145B70, 16 bytes long.
Data: < i > 08 69 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A9E31465C0, 16 bytes long.
Data: < h > E0 68 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A9E3146200, 16 bytes long.
Data: < h > B8 68 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A9E3146520, 16 bytes long.
Data: < h > 90 68 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A9E3144DE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001A9E3146340, 16 bytes long.
Data: < > 98 F4 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9E313FEB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001A9E3145710, 16 bytes long.
Data: <p > 70 F4 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9E3145B20, 16 bytes long.
Data: <H > 48 F4 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A9E31456C0, 16 bytes long.
Data: < > 20 F4 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9E3145FD0, 16 bytes long.
Data: < > F8 F3 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A9E3145940, 16 bytes long.
Data: < > D0 F3 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A9E3146430, 16 bytes long.
Data: < > A8 F3 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A9E313FD90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001A9E3145AD0, 16 bytes long.
Data: < > 80 F3 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A9E312F380, 320 bytes long.
Data: < Z > D0 5A 14 E3 A9 01 00 00 90 FD 13 E3 A9 01 00 00
{277} normal block at 0x000001A9E3145670, 16 bytes long.
Data: <ph > 70 68 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9E3145DF0, 16 bytes long.
Data: <Hh > 48 68 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A9E313F6D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001A9E3145A30, 16 bytes long.
Data: < h > 20 68 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A9E31401B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001A9E3146570, 16 bytes long.
Data: <hg > 68 67 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A9E3145800, 16 bytes long.
Data: <@g > 40 67 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A9E3146070, 16 bytes long.
Data: < g > 18 67 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A9E31464D0, 16 bytes long.
Data: < f > F0 66 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A9E3146110, 16 bytes long.
Data: < f > C8 66 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A9E3145F80, 16 bytes long.
Data: < f > A0 66 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A9E31462F0, 16 bytes long.
Data: < P > F0 50 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A9E31450F0, 40 bytes long.
Data: < b p > F0 62 14 E3 A9 01 00 00 70 C3 12 E3 A9 01 00 00
{263} normal block at 0x000001A9E31460C0, 16 bytes long.
Data: < f > 80 66 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A9E3145A80, 16 bytes long.
Data: <Xf > 58 66 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A9E313FB50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001A9E31458F0, 16 bytes long.
Data: <0f > 30 66 14 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A9E3146630, 992 bytes long.
Data: < X P > F0 58 14 E3 A9 01 00 00 50 FB 13 E3 A9 01 00 00
{95} normal block at 0x000001A9E313FA30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001A9E313E1D0, 16 bytes long.
Data: < > A0 D4 12 E3 A9 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001A9E312D4A0, 40 bytes long.
Data: < 0 > D0 E1 13 E3 A9 01 00 00 30 FA 13 E3 A9 01 00 00
{72} normal block at 0x000001A9E313DAA0, 16 bytes long.
Data: < i > 80 EA A5 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A9E313E180, 16 bytes long.
Data: <@ i > 40 E9 A5 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A9E313DE10, 16 bytes long.
Data: < W i > F8 57 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A9E313DE60, 16 bytes long.
Data: < W i > D8 57 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A9E313E270, 16 bytes long.
Data: <P i > 50 04 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A9E313D870, 16 bytes long.
Data: <0 i > 30 04 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A9E313DD70, 16 bytes long.
Data: < i > E0 02 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A9E313DA00, 16 bytes long.
Data: < i > 10 04 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A9E313D500, 16 bytes long.
Data: <p i > 70 04 A2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A9E313E0E0, 16 bytes long.
Data: < i > 18 C0 A0 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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