Task 38614097
| Name | hif2a_A33_A12_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5410_0 |
| Workunit | 31566491 |
| Created | 17 Apr 2026, 8:26:51 UTC |
| Sent | 17 Apr 2026, 8:26:54 UTC |
| Report deadline | 22 Apr 2026, 8:26:54 UTC |
| Received | 18 Apr 2026, 2:48:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651773 |
| Run time | 9 hours 24 min 1 sec |
| CPU time | 8 hours 13 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 58,068.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 451.14 MB |
| Peak swap size | 6.65 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:29:09 (70288): wrapper (7.9.26016): starting
10:29:09 (70288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
10:29:10 (70288): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:29:10 (70288): 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\15\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\15\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) : {3835482} normal block at 0x00000250E8EA0420, 8 bytes long.
Data: < P > 00 00 E2 E8 50 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000250EAC4DAC0, 1080 bytes long.
Data: < > 80 A1 00 00 CD CD CD CD EC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000250E8E92C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:05:22 (65404): wrapper (7.9.26016): starting
14:05:22 (65404): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1823} normal block at 0x0000023F53F0BF50, 8 bytes long.
Data: < U? > 00 00 7F 55 3F 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000023F53F0C7A0, 1080 bytes long.
Data: < ; > B8 3B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:11:17 (41144): wrapper (7.9.26016): starting
23:11:17 (41144): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
04:47:08 (41144): C:/Windows/system32/cmd.exe exited; CPU time 17385.453125
04:47:08 (41144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 438107175 bytes.
Dumping objects ->
{1912} normal block at 0x00000264523F1980, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1901} normal block at 0x00000264523F2080, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1890} normal block at 0x00000264523F1BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1879} normal block at 0x00000264523F1F30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1868} normal block at 0x00000264523F1DE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1837} normal block at 0x00000264523E20B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1826} normal block at 0x00000264523E2000, 102 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) : {1823} normal block at 0x00000264523FAF90, 8 bytes long.
Data: < Sd > 00 00 E8 53 64 02 00 00
{1045} normal block at 0x00000264523E31D0, 102 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 0x00000264523FAEA0, 8 bytes long.
Data: <` ?Rd > 60 A5 3F 52 64 02 00 00
{301} normal block at 0x00000264523E36F0, 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 0x00000264523FB3A0, 16 bytes long.
Data: < H?Rd > 18 48 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000264523FB300, 16 bytes long.
Data: < G?Rd > F0 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000264523F6530, 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 0x00000264523FB440, 16 bytes long.
Data: < G?Rd > C8 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000264523FB2B0, 16 bytes long.
Data: < G?Rd > A0 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000264523FB6C0, 16 bytes long.
Data: <xG?Rd > 78 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000264523FAE50, 16 bytes long.
Data: <PG?Rd > 50 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000264523F1FA0, 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 0x00000264523FB7B0, 16 bytes long.
Data: <x >Rd > 78 0B 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000264523F6650, 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 0x00000264523FB1C0, 16 bytes long.
Data: <P >Rd > 50 0B 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000264523FBDA0, 16 bytes long.
Data: <( >Rd > 28 0B 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000264523FBB70, 16 bytes long.
Data: < >Rd > 00 0B 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000264523FB170, 16 bytes long.
Data: < >Rd > D8 0A 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000264523FB620, 16 bytes long.
Data: < >Rd > B0 0A 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000264523FB120, 16 bytes long.
Data: < >Rd > 88 0A 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000264523F6290, 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 0x00000264523FB760, 16 bytes long.
Data: <` >Rd > 60 0A 3E 52 64 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000264523E0A60, 320 bytes long.
Data: <` ?Rd b?Rd > 60 B7 3F 52 64 02 00 00 90 62 3F 52 64 02 00 00
{280} normal block at 0x00000264523FB3F0, 16 bytes long.
Data: <0G?Rd > 30 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000264523FBA30, 16 bytes long.
Data: < G?Rd > 08 47 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000264523F6050, 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 0x00000264523FBD50, 16 bytes long.
Data: < F?Rd > E0 46 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000264523F6230, 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 0x00000264523FB0D0, 16 bytes long.
Data: <(F?Rd > 28 46 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000264523FBBC0, 16 bytes long.
Data: < F?Rd > 00 46 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000264523FBD00, 16 bytes long.
Data: < E?Rd > D8 45 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000264523FB260, 16 bytes long.
Data: < E?Rd > B0 45 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000264523FB530, 16 bytes long.
Data: < E?Rd > 88 45 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000264523FB080, 16 bytes long.
Data: <`E?Rd > 60 45 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000264523FB030, 16 bytes long.
Data: <P ?Rd > 50 1E 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000264523F1E50, 40 bytes long.
Data: <0 ?Rd >Rd > 30 B0 3F 52 64 02 00 00 B0 20 3E 52 64 02 00 00
{266} normal block at 0x00000264523FBCB0, 16 bytes long.
Data: <@E?Rd > 40 45 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000264523FB990, 16 bytes long.
Data: < E?Rd > 18 45 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000264523F5DB0, 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 0x00000264523FAFE0, 16 bytes long.
Data: < D?Rd > F0 44 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000264523F44F0, 992 bytes long.
Data: < ?Rd ]?Rd > E0 AF 3F 52 64 02 00 00 B0 5D 3F 52 64 02 00 00
{98} normal block at 0x00000264523F6B90, 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 0x00000264523EF850, 16 bytes long.
Data: <@ ?Rd > 40 1B 3F 52 64 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000264523F1B40, 40 bytes long.
Data: <P >Rd k?Rd > 50 F8 3E 52 64 02 00 00 90 6B 3F 52 64 02 00 00
{75} normal block at 0x00000264523EF990, 16 bytes long.
Data: < N > 80 EA 4E FF F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000264523EFD50, 16 bytes long.
Data: <@ N > 40 E9 4E FF F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000264523F0160, 16 bytes long.
Data: < WK > F8 57 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000264523EFDF0, 16 bytes long.
Data: < WK > D8 57 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000264523F0430, 16 bytes long.
Data: <P K > 50 04 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000264523EFAD0, 16 bytes long.
Data: <0 K > 30 04 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000264523F0700, 16 bytes long.
Data: < K > E0 02 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000264523EFC10, 16 bytes long.
Data: < K > 10 04 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000264523EF940, 16 bytes long.
Data: <p K > 70 04 4B FF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000264523F05C0, 16 bytes long.
Data: < I > 18 C0 49 FF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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