Task 38609344
| Name | hif2a_A17_A25_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND5833_1 |
| Workunit | 31560349 |
| Created | 14 Apr 2026, 23:03:10 UTC |
| Sent | 14 Apr 2026, 23:03:13 UTC |
| Report deadline | 19 Apr 2026, 23:03:13 UTC |
| Received | 16 Apr 2026, 0:16:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640529 |
| Run time | 2 hours 52 min 40 sec |
| CPU time | 2 hours 44 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 433.80 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:12:23 (7040): wrapper (7.9.26016): starting
14:12:23 (7040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
14:12:24 (7040): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:12:24 (7040): 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 'D:\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 'D:\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) : {3835113} normal block at 0x000002F6F0F0DC30, 8 bytes long.
Data: < > 00 00 E9 F0 F6 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002F6F0F020D0, 1080 bytes long.
Data: < * > FC 2A 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002F6F0F05240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:52:02 (11736): wrapper (7.9.26016): starting
15:52:02 (11736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:15:48 (11736): C:/Windows/system32/cmd.exe exited; CPU time 5041.625000
17:15:48 (11736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 55298992 bytes.
Dumping objects ->
{1547} normal block at 0x000001AD32FD9940, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1536} normal block at 0x000001AD32FD2F00, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1525} normal block at 0x000001AD32FD33E0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1514} normal block at 0x000001AD32FD3320, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1503} normal block at 0x000001AD32FD3260, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1472} normal block at 0x000001AD32FD98D0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1459} normal block at 0x000001AD32FDA8C0, 8 bytes long.
Data: < 4 > 00 00 92 34 AD 01 00 00
{305} normal block at 0x000001AD32FDAD20, 8 bytes long.
Data: < 2 > E0 B3 FD 32 AD 01 00 00
{296} normal block at 0x000001AD32FC58A0, 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 0x000001AD32FDAEB0, 16 bytes long.
Data: < 2 > E8 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AD32FDAE10, 16 bytes long.
Data: < 2 > C0 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AD32FD2C60, 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 0x000001AD32FDABE0, 16 bytes long.
Data: < 2 > 98 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AD32FDACD0, 16 bytes long.
Data: <p 2 > 70 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AD32FDA370, 16 bytes long.
Data: <H 2 > 48 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AD32FDAB90, 16 bytes long.
Data: < 2 > 20 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AD32FD9860, 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 0x000001AD32FDAC80, 16 bytes long.
Data: <8 2 > 38 17 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AD32FD32C0, 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 0x000001AD32FDAAF0, 16 bytes long.
Data: < 2 > 10 17 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AD32FDA960, 16 bytes long.
Data: < 2 > E8 16 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AD32FDA870, 16 bytes long.
Data: < 2 > C0 16 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AD32FDA5F0, 16 bytes long.
Data: < 2 > 98 16 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AD32FDA3C0, 16 bytes long.
Data: <p 2 > 70 16 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AD32FDA910, 16 bytes long.
Data: <H 2 > 48 16 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AD32FD3680, 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 0x000001AD32FDA140, 16 bytes long.
Data: < 2 > 20 16 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AD32FC1620, 320 bytes long.
Data: <@ 2 6 2 > 40 A1 FD 32 AD 01 00 00 80 36 FD 32 AD 01 00 00
{275} normal block at 0x000001AD32FDA730, 16 bytes long.
Data: < 2 > 00 B2 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AD32FDA0F0, 16 bytes long.
Data: < 2 > D8 B1 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AD32FD38C0, 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 0x000001AD32FDAD70, 16 bytes long.
Data: < 2 > B0 B1 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AD32FD3860, 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 0x000001AD32FDA2D0, 16 bytes long.
Data: < 2 > F8 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AD32FDAE60, 16 bytes long.
Data: < 2 > D0 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AD32FDAA50, 16 bytes long.
Data: < 2 > A8 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AD32FDAA00, 16 bytes long.
Data: < 2 > 80 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AD32FDA280, 16 bytes long.
Data: <X 2 > 58 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AD32FDA820, 16 bytes long.
Data: <0 2 > 30 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AD32FDA780, 16 bytes long.
Data: < 2 > 90 9A FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AD32FD9A90, 40 bytes long.
Data: < 2 2 > 80 A7 FD 32 AD 01 00 00 D0 98 FD 32 AD 01 00 00
{261} normal block at 0x000001AD32FDADC0, 16 bytes long.
Data: < 2 > 10 B0 FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AD32FDA410, 16 bytes long.
Data: < 2 > E8 AF FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AD32FD3800, 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 0x000001AD32FDAB40, 16 bytes long.
Data: < 2 > C0 AF FD 32 AD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AD32FDAFC0, 992 bytes long.
Data: <@ 2 8 2 > 40 AB FD 32 AD 01 00 00 00 38 FD 32 AD 01 00 00
{93} normal block at 0x000001AD32FD2EA0, 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 0x000001AD32FCD5F0, 16 bytes long.
Data: < & 2 > 10 26 FC 32 AD 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AD32FC2610, 40 bytes long.
Data: < 2 . 2 > F0 D5 FC 32 AD 01 00 00 A0 2E FD 32 AD 01 00 00
{70} normal block at 0x000001AD32FCDC80, 16 bytes long.
Data: < < > 80 EA 3C DC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AD32FCD5A0, 16 bytes long.
Data: <@ < > 40 E9 3C DC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AD32FCDF00, 16 bytes long.
Data: < W9 > F8 57 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AD32FCDC30, 16 bytes long.
Data: < W9 > D8 57 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AD32FCD550, 16 bytes long.
Data: <P 9 > 50 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AD32FCD910, 16 bytes long.
Data: <0 9 > 30 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AD32FCD640, 16 bytes long.
Data: < 9 > E0 02 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AD32FCD7D0, 16 bytes long.
Data: < 9 > 10 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AD32FCDB90, 16 bytes long.
Data: <p 9 > 70 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AD32FCD190, 16 bytes long.
Data: < 7 > 18 C0 37 DC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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