Task 38622741
| Name | hif2a_A30_A21_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND8402_0 |
| Workunit | 31573454 |
| Created | 20 Apr 2026, 22:45:16 UTC |
| Sent | 20 Apr 2026, 22:45:34 UTC |
| Report deadline | 25 Apr 2026, 22:45:34 UTC |
| Received | 21 Apr 2026, 4:30:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 3 hours 26 min 51 sec |
| CPU time | 3 hours 22 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 454.99 MB |
| Peak swap size | 6.40 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:46:50 (51840): wrapper (7.9.26016): starting
15:46:50 (51840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
15:46:51 (51840): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:46:51 (51840): 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\4\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\4\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) : {3835111} normal block at 0x000002B979F8E220, 8 bytes long.
Data: < y > 00 00 F1 79 B9 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002B979F7D8B0, 1080 bytes long.
Data: < > 0C E1 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B979F816A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:37:36 (39400): wrapper (7.9.26016): starting
20:37:36 (39400): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:29:48 (39400): C:/Windows/system32/cmd.exe exited; CPU time 3055.328125
21:29:48 (39400): 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: 52513720 bytes.
Dumping objects ->
{1545} normal block at 0x00000289294E4B10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x00000289294E4C60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x00000289294E4E20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x00000289294E5050, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x00000289294E4D40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x00000289294D0930, 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) : {1457} normal block at 0x00000289294E6690, 8 bytes long.
Data: < ) > 00 00 96 29 89 02 00 00
{305} normal block at 0x00000289294E5BF0, 8 bytes long.
Data: <pkN) > 70 6B 4E 29 89 02 00 00
{296} normal block at 0x00000289294D1FD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000289294E6280, 16 bytes long.
Data: <xjN) > 78 6A 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000289294E65F0, 16 bytes long.
Data: <PjN) > 50 6A 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000289294DF750, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000289294E6190, 16 bytes long.
Data: <(jN) > 28 6A 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000289294E5920, 16 bytes long.
Data: < jN) > 00 6A 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000289294E5AB0, 16 bytes long.
Data: < iN) > D8 69 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000289294E6500, 16 bytes long.
Data: < iN) > B0 69 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000289294E4CD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000289294E5F10, 16 bytes long.
Data: < L) > 08 F4 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000289294DF870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000289294E5880, 16 bytes long.
Data: < L) > E0 F3 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000289294E58D0, 16 bytes long.
Data: < L) > B8 F3 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000289294E5970, 16 bytes long.
Data: < L) > 90 F3 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000289294E5E70, 16 bytes long.
Data: <h L) > 68 F3 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000289294E59C0, 16 bytes long.
Data: <@ L) > 40 F3 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000289294E6140, 16 bytes long.
Data: < L) > 18 F3 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000289294DF930, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000289294E5A60, 16 bytes long.
Data: < L) > F0 F2 4C 29 89 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000289294CF2F0, 320 bytes long.
Data: <`ZN) 0 M) > 60 5A 4E 29 89 02 00 00 30 F9 4D 29 89 02 00 00
{275} normal block at 0x00000289294E5BA0, 16 bytes long.
Data: < iN) > 90 69 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000289294E65A0, 16 bytes long.
Data: <hiN) > 68 69 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000289294DFC30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000289294E6230, 16 bytes long.
Data: <@iN) > 40 69 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000289294DF9F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000289294E60F0, 16 bytes long.
Data: < hN) > 88 68 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000289294E6050, 16 bytes long.
Data: <`hN) > 60 68 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000289294E6460, 16 bytes long.
Data: <8hN) > 38 68 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000289294E64B0, 16 bytes long.
Data: < hN) > 10 68 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000289294E5C90, 16 bytes long.
Data: < gN) > E8 67 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000289294E66E0, 16 bytes long.
Data: < gN) > C0 67 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000289294E60A0, 16 bytes long.
Data: <0JN) > 30 4A 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000289294E4A30, 40 bytes long.
Data: < `N) 0 M) > A0 60 4E 29 89 02 00 00 30 09 4D 29 89 02 00 00
{261} normal block at 0x00000289294E6550, 16 bytes long.
Data: < gN) > A0 67 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000289294E61E0, 16 bytes long.
Data: <xgN) > 78 67 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000289294DFBD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000289294E5830, 16 bytes long.
Data: <PgN) > 50 67 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000289294E6750, 992 bytes long.
Data: <0XN) M) > 30 58 4E 29 89 02 00 00 D0 FB 4D 29 89 02 00 00
{93} normal block at 0x00000289294DF810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000289294DD730, 16 bytes long.
Data: < KN) > F0 4B 4E 29 89 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000289294E4BF0, 40 bytes long.
Data: <0 M) M) > 30 D7 4D 29 89 02 00 00 10 F8 4D 29 89 02 00 00
{70} normal block at 0x00000289294DD7D0, 16 bytes long.
Data: < s > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000289294DD5A0, 16 bytes long.
Data: <@ s > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000289294DDE10, 16 bytes long.
Data: < Wp > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000289294DD690, 16 bytes long.
Data: < Wp > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000289294DDD70, 16 bytes long.
Data: <P p > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000289294DDAF0, 16 bytes long.
Data: <0 p > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000289294DD280, 16 bytes long.
Data: < p > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000289294DDA50, 16 bytes long.
Data: < p > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000289294DD550, 16 bytes long.
Data: <p p > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000289294DE1D0, 16 bytes long.
Data: < n > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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