Task 38618519
| Name | hif2a_A20_A33_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND7179_1 |
| Workunit | 31560403 |
| Created | 18 Apr 2026, 13:18:22 UTC |
| Sent | 18 Apr 2026, 13:18:26 UTC |
| Report deadline | 23 Apr 2026, 13:18:26 UTC |
| Received | 20 Apr 2026, 11:16:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594224 |
| Run time | 5 hours 23 min 30 sec |
| CPU time | 4 hours 54 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,879.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 379.85 MB |
| Peak swap size | 1.89 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:19:20 (4056): wrapper (7.9.26016): starting
13:19:21 (4056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
13:19:24 (4056): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:19:24 (4056): 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) : {3835102} normal block at 0x0000021B931D5C20, 8 bytes long.
Data: < > 00 00 BA 94 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000021B94E4FD00, 1080 bytes long.
Data: <, ( > 2C 14 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021B931E08B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:27:56 (6048): wrapper (7.9.26016): starting
10:27:56 (6048): 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
13:15:19 (6048): C:/Windows/system32/cmd.exe exited; CPU time 9177.250000
13:15:19 (6048): 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: 99531376 bytes.
Dumping objects ->
{1541} normal block at 0x000001395AC3A140, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001395AC3A4C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001395AC3A0D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001395AC3A300, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001395AC3A370, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001395AC2AD70, 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) : {1453} normal block at 0x000001395AC421B0, 8 bytes long.
Data: < Z9 > 00 00 BF 5A 39 01 00 00
{300} normal block at 0x000001395AC42110, 8 bytes long.
Data: < - Z9 > 20 2D C4 5A 39 01 00 00
{291} normal block at 0x000001395AC25A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001395AC41A80, 16 bytes long.
Data: <(, Z9 > 28 2C C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001395AC42520, 16 bytes long.
Data: < , Z9 > 00 2C C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001395AC3D030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001395AC41EE0, 16 bytes long.
Data: < + Z9 > D8 2B C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001395AC419E0, 16 bytes long.
Data: < + Z9 > B0 2B C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001395AC41DA0, 16 bytes long.
Data: < + Z9 > 88 2B C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001395AC42480, 16 bytes long.
Data: <`+ Z9 > 60 2B C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001395AC39F10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001395AC420C0, 16 bytes long.
Data: < Y Z9 > E8 59 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001395AC3CBB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001395AC427A0, 16 bytes long.
Data: < Y Z9 > C0 59 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001395AC42160, 16 bytes long.
Data: < Y Z9 > 98 59 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001395AC41F80, 16 bytes long.
Data: <pY Z9 > 70 59 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001395AC41B20, 16 bytes long.
Data: <HY Z9 > 48 59 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001395AC42570, 16 bytes long.
Data: < Y Z9 > 20 59 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001395AC41DF0, 16 bytes long.
Data: < X Z9 > F8 58 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001395AC3CA30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001395AC41F30, 16 bytes long.
Data: < X Z9 > D0 58 C2 5A 39 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001395AC258D0, 320 bytes long.
Data: <0 Z9 0 Z9 > 30 1F C4 5A 39 01 00 00 30 CA C3 5A 39 01 00 00
{270} normal block at 0x000001395AC42750, 16 bytes long.
Data: <@+ Z9 > 40 2B C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001395AC41AD0, 16 bytes long.
Data: < + Z9 > 18 2B C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001395AC3CEB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001395AC42430, 16 bytes long.
Data: < * Z9 > F0 2A C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001395AC3C4F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001395AC41D00, 16 bytes long.
Data: <8* Z9 > 38 2A C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001395AC42390, 16 bytes long.
Data: < * Z9 > 10 2A C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001395AC42070, 16 bytes long.
Data: < ) Z9 > E8 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001395AC42340, 16 bytes long.
Data: < ) Z9 > C0 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001395AC42660, 16 bytes long.
Data: < ) Z9 > 98 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001395AC41E40, 16 bytes long.
Data: <p) Z9 > 70 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001395AC422F0, 16 bytes long.
Data: < Z9 > 20 A2 C3 5A 39 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001395AC3A220, 40 bytes long.
Data: < " Z9 p Z9 > F0 22 C4 5A 39 01 00 00 70 AD C2 5A 39 01 00 00
{256} normal block at 0x000001395AC41C60, 16 bytes long.
Data: <P) Z9 > 50 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001395AC424D0, 16 bytes long.
Data: <() Z9 > 28 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001395AC3D090, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001395AC422A0, 16 bytes long.
Data: < ) Z9 > 00 29 C4 5A 39 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001395AC42900, 992 bytes long.
Data: < " Z9 Z9 > A0 22 C4 5A 39 01 00 00 90 D0 C3 5A 39 01 00 00
{88} normal block at 0x000001395AC3C610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001395AC351D0, 16 bytes long.
Data: <` Z9 > 60 A0 C3 5A 39 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001395AC3A060, 40 bytes long.
Data: < Q Z9 Z9 > D0 51 C3 5A 39 01 00 00 10 C6 C3 5A 39 01 00 00
{65} normal block at 0x000001395AC35540, 16 bytes long.
Data: < 6 > 80 EA 1A 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001395AC35A40, 16 bytes long.
Data: <@ 6 > 40 E9 1A 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001395AC35180, 16 bytes long.
Data: < W 6 > F8 57 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001395AC358B0, 16 bytes long.
Data: < W 6 > D8 57 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001395AC35AE0, 16 bytes long.
Data: <P 6 > 50 04 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001395AC35270, 16 bytes long.
Data: <0 6 > 30 04 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001395AC35FE0, 16 bytes long.
Data: < 6 > E0 02 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001395AC35810, 16 bytes long.
Data: < 6 > 10 04 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001395AC35D10, 16 bytes long.
Data: <p 6 > 70 04 17 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001395AC35B80, 16 bytes long.
Data: < 6 > 18 C0 15 36 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra