Task 38611010
| Name | hif2a_A04_A06_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND2063_1 |
| Workunit | 31563805 |
| Created | 15 Apr 2026, 15:04:09 UTC |
| Sent | 15 Apr 2026, 15:04:14 UTC |
| Report deadline | 20 Apr 2026, 15:04:14 UTC |
| Received | 16 Apr 2026, 11:47:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593262 |
| Run time | 1 hours 39 min 53 sec |
| CPU time | 1 hours 39 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 51,080.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 457.53 MB |
| Peak swap size | 9.59 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:49:31 (3584): wrapper (7.9.26016): starting
11:49:31 (3584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
11:49:32 (3584): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:49:32 (3584): 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) : {3835191} normal block at 0x000001B8660DE3E0, 8 bytes long.
Data: < df > 00 00 64 66 B8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001B8660CE560, 1080 bytes long.
Data: < W > FC 57 00 00 CD CD CD CD 10 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B8660D31D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:58:02 (31764): wrapper (7.9.26016): starting
12:58:02 (31764): 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
13:46:36 (31764): C:/Windows/system32/cmd.exe exited; CPU time 2973.156250
13:46:36 (31764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 50294257 bytes.
Dumping objects ->
{1621} normal block at 0x0000025176D31C00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1610} normal block at 0x0000025176D31A40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x0000025176D31CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1588} normal block at 0x0000025176D31DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x0000025176D31B20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1546} normal block at 0x0000025176D1CFA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x0000025176D1F350, 85 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) : {1532} normal block at 0x0000025176D37CB0, 8 bytes long.
Data: < vQ > 00 00 CB 76 51 02 00 00
{911} normal block at 0x0000025176D1CF00, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x0000025176D37BC0, 8 bytes long.
Data: < vQ > 00 85 D3 76 51 02 00 00
{301} normal block at 0x0000025176D22A40, 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 0x0000025176D37260, 16 bytes long.
Data: < vQ > 08 84 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000025176D376C0, 16 bytes long.
Data: < vQ > E0 83 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000025176D30F80, 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 0x0000025176D37210, 16 bytes long.
Data: < vQ > B8 83 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000025176D37120, 16 bytes long.
Data: < vQ > 90 83 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025176D37440, 16 bytes long.
Data: <h vQ > 68 83 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025176D38070, 16 bytes long.
Data: <@ vQ > 40 83 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025176D31810, 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 0x0000025176D37D50, 16 bytes long.
Data: < vQ > 98 15 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025176D31040, 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 0x0000025176D37B70, 16 bytes long.
Data: <p vQ > 70 15 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025176D37A30, 16 bytes long.
Data: <H vQ > 48 15 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025176D373F0, 16 bytes long.
Data: < vQ > 20 15 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025176D378A0, 16 bytes long.
Data: < vQ > F8 14 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025176D38020, 16 bytes long.
Data: < vQ > D0 14 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025176D374E0, 16 bytes long.
Data: < vQ > A8 14 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025176D31400, 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 0x0000025176D378F0, 16 bytes long.
Data: < vQ > 80 14 D2 76 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025176D21480, 320 bytes long.
Data: < x vQ vQ > F0 78 D3 76 51 02 00 00 00 14 D3 76 51 02 00 00
{280} normal block at 0x0000025176D37800, 16 bytes long.
Data: < vQ > 20 83 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025176D37620, 16 bytes long.
Data: < vQ > F8 82 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025176D30E00, 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 0x0000025176D37E40, 16 bytes long.
Data: < vQ > D0 82 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025176D30B00, 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 0x0000025176D37670, 16 bytes long.
Data: < vQ > 18 82 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025176D37B20, 16 bytes long.
Data: < vQ > F0 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025176D373A0, 16 bytes long.
Data: < vQ > C8 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025176D37300, 16 bytes long.
Data: < vQ > A0 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025176D37AD0, 16 bytes long.
Data: <x vQ > 78 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025176D37C60, 16 bytes long.
Data: <P vQ > 50 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025176D37170, 16 bytes long.
Data: < vQ > A0 1E D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025176D31EA0, 40 bytes long.
Data: <pq vQ vQ > 70 71 D3 76 51 02 00 00 A0 CF D1 76 51 02 00 00
{266} normal block at 0x0000025176D377B0, 16 bytes long.
Data: <0 vQ > 30 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025176D37FD0, 16 bytes long.
Data: < vQ > 08 81 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025176D30DA0, 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 0x0000025176D37C10, 16 bytes long.
Data: < vQ > E0 80 D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025176D380E0, 992 bytes long.
Data: < | vQ vQ > 10 7C D3 76 51 02 00 00 A0 0D D3 76 51 02 00 00
{98} normal block at 0x0000025176D314C0, 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 0x0000025176D2EBF0, 16 bytes long.
Data: <p vQ > 70 1C D3 76 51 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000025176D31C70, 40 bytes long.
Data: < vQ vQ > F0 EB D2 76 51 02 00 00 C0 14 D3 76 51 02 00 00
{75} normal block at 0x0000025176D2F0A0, 16 bytes long.
Data: < > 80 EA E6 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000025176D2EE70, 16 bytes long.
Data: <@ > 40 E9 E6 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000025176D2E8D0, 16 bytes long.
Data: < W > F8 57 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000025176D2EA10, 16 bytes long.
Data: < W > D8 57 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025176D2EB00, 16 bytes long.
Data: <P > 50 04 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025176D2F460, 16 bytes long.
Data: <0 > 30 04 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025176D2EC90, 16 bytes long.
Data: < > E0 02 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025176D2EEC0, 16 bytes long.
Data: < > 10 04 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025176D2EDD0, 16 bytes long.
Data: <p > 70 04 E3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025176D2E6A0, 16 bytes long.
Data: < > 18 C0 E1 04 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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