Task 38622009
| Name | hif2a_2_A02_A36_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND6410_0 |
| Workunit | 31572837 |
| Created | 20 Apr 2026, 12:54:34 UTC |
| Sent | 20 Apr 2026, 12:54:40 UTC |
| Report deadline | 25 Apr 2026, 12:54:40 UTC |
| Received | 21 Apr 2026, 11:19:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 611392 |
| Run time | 7 hours 33 min 26 sec |
| CPU time | 7 hours 3 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,991.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 412.72 MB |
| Peak swap size | 1.96 GB |
| Peak disk usage | 3.94 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:04:23 (1748): wrapper (7.9.26016): starting
15:04:23 (1748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
15:04:25 (1748): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:04:25 (1748): 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) : {3835099} normal block at 0x000002E3DD817130, 8 bytes long.
Data: < { > 00 00 7B DD E3 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002E3DF19E510, 1080 bytes long.
Data: <t > 74 05 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002E3DD820BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:27:53 (3016): wrapper (7.9.26016): starting
09:27:53 (3016): 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
13:18:42 (3016): C:/Windows/system32/cmd.exe exited; CPU time 13164.531250
13:18:42 (3016): 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: 151388894 bytes.
Dumping objects ->
{1537} normal block at 0x0000023075B9D740, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x0000023075B9D5F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000023075B9D890, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x0000023075B9D900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x0000023075B9D660, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x0000023075B97E60, 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) : {1449} normal block at 0x0000023075BA3510, 8 bytes long.
Data: < Qw0 > 00 00 51 77 30 02 00 00
{307} normal block at 0x0000023075BA3240, 8 bytes long.
Data: < O u0 > 90 4F BA 75 30 02 00 00
{298} normal block at 0x0000023075BA48D0, 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 0x0000023075BA3010, 16 bytes long.
Data: < > u0 > 88 3E BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023075BA36A0, 16 bytes long.
Data: <`> u0 > 60 3E BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023075B9BE90, 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 0x0000023075BA2A70, 16 bytes long.
Data: <8> u0 > 38 3E BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023075BA3650, 16 bytes long.
Data: < > u0 > 10 3E BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023075BA2930, 16 bytes long.
Data: < = u0 > E8 3D BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023075BA2E80, 16 bytes long.
Data: < = u0 > C0 3D BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023075B9D6D0, 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 0x0000023075BA2E30, 16 bytes long.
Data: <8& u0 > 38 26 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023075B9C2B0, 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 0x0000023075BA3330, 16 bytes long.
Data: < & u0 > 10 26 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023075BA2F70, 16 bytes long.
Data: < % u0 > E8 25 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023075BA2C00, 16 bytes long.
Data: < % u0 > C0 25 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023075BA31F0, 16 bytes long.
Data: < % u0 > 98 25 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023075BA2ED0, 16 bytes long.
Data: <p% u0 > 70 25 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023075BA2A20, 16 bytes long.
Data: <H% u0 > 48 25 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023075B9C1F0, 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 0x0000023075BA34C0, 16 bytes long.
Data: < % u0 > 20 25 BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023075BA2520, 320 bytes long.
Data: < 4 u0 u0 > C0 34 BA 75 30 02 00 00 F0 C1 B9 75 30 02 00 00
{277} normal block at 0x0000023075BA3600, 16 bytes long.
Data: < = u0 > A0 3D BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023075BA3560, 16 bytes long.
Data: <x= u0 > 78 3D BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023075B9C670, 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 0x0000023075BA32E0, 16 bytes long.
Data: <P= u0 > 50 3D BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023075B9C610, 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 0x0000023075BA3470, 16 bytes long.
Data: < < u0 > 98 3C BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023075BA30B0, 16 bytes long.
Data: <p< u0 > 70 3C BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023075BA2F20, 16 bytes long.
Data: <H< u0 > 48 3C BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023075BA29D0, 16 bytes long.
Data: < < u0 > 20 3C BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023075BA2890, 16 bytes long.
Data: < ; u0 > F8 3B BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023075BA2D90, 16 bytes long.
Data: < ; u0 > D0 3B BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023075BA2FC0, 16 bytes long.
Data: < u0 > B0 D7 B9 75 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023075B9D7B0, 40 bytes long.
Data: < / u0 `~ u0 > C0 2F BA 75 30 02 00 00 60 7E B9 75 30 02 00 00
{263} normal block at 0x0000023075BA3420, 16 bytes long.
Data: < ; u0 > B0 3B BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023075BA33D0, 16 bytes long.
Data: < ; u0 > 88 3B BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023075B9BD10, 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 0x0000023075BA2BB0, 16 bytes long.
Data: <`; u0 > 60 3B BA 75 30 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023075BA3B60, 992 bytes long.
Data: < + u0 u0 > B0 2B BA 75 30 02 00 00 10 BD B9 75 30 02 00 00
{95} normal block at 0x0000023075B9C3D0, 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 0x0000023075B97080, 16 bytes long.
Data: < u0 > 20 D8 B9 75 30 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000023075B9D820, 40 bytes long.
Data: < p u0 u0 > 80 70 B9 75 30 02 00 00 D0 C3 B9 75 30 02 00 00
{72} normal block at 0x0000023075B96BD0, 16 bytes long.
Data: < P > 80 EA 00 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023075B97760, 16 bytes long.
Data: <@ P > 40 E9 00 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023075B975D0, 16 bytes long.
Data: < W O > F8 57 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023075B97440, 16 bytes long.
Data: < W O > D8 57 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023075B973F0, 16 bytes long.
Data: <P O > 50 04 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023075B96900, 16 bytes long.
Data: <0 O > 30 04 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023075B96A90, 16 bytes long.
Data: < O > E0 02 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023075B97170, 16 bytes long.
Data: < O > 10 04 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023075B97260, 16 bytes long.
Data: <p O > 70 04 FD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023075B96C70, 16 bytes long.
Data: < O > 18 C0 FB 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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