Task 38620858
| Name | HIF2A_2_A41_A38_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND9046_1 |
| Workunit | 31571546 |
| Created | 19 Apr 2026, 12:57:51 UTC |
| Sent | 19 Apr 2026, 12:57:57 UTC |
| Report deadline | 24 Apr 2026, 12:57:57 UTC |
| Received | 20 Apr 2026, 9:25:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646098 |
| Run time | 3 hours 21 min 2 sec |
| CPU time | 3 hours 11 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 484.86 MB |
| Peak swap size | 8.10 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:02:06 (30688): wrapper (7.9.26016): starting
10:02:06 (30688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
10:02:07 (30688): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:02:07 (30688): 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) : {3835393} normal block at 0x0000029E9F2ED240, 8 bytes long.
Data: < } > 00 00 7D 9F 9E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000029E9F2DDAD0, 1080 bytes long.
Data: < H > E4 85 00 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029E9F2E08C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:58:20 (60028): wrapper (7.9.26016): starting
11:58:20 (60028): 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.
12:03:04 (26088): wrapper (7.9.26016): starting
12:03:04 (26088): 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
13:48:10 (26088): C:/Windows/system32/cmd.exe exited; CPU time 6057.125000
13:48:10 (26088): 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: 132045968 bytes.
Dumping objects ->
{1827} normal block at 0x0000027CF32837D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1816} normal block at 0x0000027CF32836F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x0000027CF3283AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1794} normal block at 0x0000027CF3283920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x0000027CF3283DF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1752} normal block at 0x0000027CF326F9B0, 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) : {1739} normal block at 0x0000027CF3285E80, 8 bytes long.
Data: < s | > 00 00 73 F3 7C 02 00 00
{305} normal block at 0x0000027CF32854D0, 8 bytes long.
Data: < g( | > 20 67 28 F3 7C 02 00 00
{296} normal block at 0x0000027CF3272320, 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 0x0000027CF3285F70, 16 bytes long.
Data: <(f( | > 28 66 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027CF3285890, 16 bytes long.
Data: < f( | > 00 66 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027CF32814D0, 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 0x0000027CF32856B0, 16 bytes long.
Data: < e( | > D8 65 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027CF32858E0, 16 bytes long.
Data: < e( | > B0 65 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027CF32857A0, 16 bytes long.
Data: < e( | > 88 65 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027CF3285E30, 16 bytes long.
Data: <`e( | > 60 65 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027CF3283BC0, 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 0x0000027CF3285DE0, 16 bytes long.
Data: <H & | > 48 FD 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027CF3281590, 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 0x0000027CF3285480, 16 bytes long.
Data: < & | > 20 FD 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027CF3285700, 16 bytes long.
Data: < & | > F8 FC 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027CF3285B10, 16 bytes long.
Data: < & | > D0 FC 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027CF3285D90, 16 bytes long.
Data: < & | > A8 FC 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027CF3285980, 16 bytes long.
Data: < & | > 80 FC 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027CF3285B60, 16 bytes long.
Data: <X & | > 58 FC 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027CF3280F90, 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 0x0000027CF3285840, 16 bytes long.
Data: <0 & | > 30 FC 26 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027CF326FC30, 320 bytes long.
Data: <@X( | ( | > 40 58 28 F3 7C 02 00 00 90 0F 28 F3 7C 02 00 00
{275} normal block at 0x0000027CF3285CA0, 16 bytes long.
Data: <@e( | > 40 65 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027CF3285A70, 16 bytes long.
Data: < e( | > 18 65 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027CF32815F0, 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 0x0000027CF32853E0, 16 bytes long.
Data: < d( | > F0 64 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027CF3280E10, 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 0x0000027CF32860B0, 16 bytes long.
Data: <8d( | > 38 64 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027CF32857F0, 16 bytes long.
Data: < d( | > 10 64 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027CF3285D40, 16 bytes long.
Data: < c( | > E8 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027CF3285C00, 16 bytes long.
Data: < c( | > C0 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027CF3285F20, 16 bytes long.
Data: < c( | > 98 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027CF3285750, 16 bytes long.
Data: <pc( | > 70 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027CF3285390, 16 bytes long.
Data: < <( | > A0 3C 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027CF3283CA0, 40 bytes long.
Data: < S( | & | > 90 53 28 F3 7C 02 00 00 B0 F9 26 F3 7C 02 00 00
{261} normal block at 0x0000027CF3285C50, 16 bytes long.
Data: <Pc( | > 50 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027CF3285CF0, 16 bytes long.
Data: <(c( | > 28 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027CF3281050, 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 0x0000027CF3285AC0, 16 bytes long.
Data: < c( | > 00 63 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027CF3286300, 992 bytes long.
Data: < Z( | P ( | > C0 5A 28 F3 7C 02 00 00 50 10 28 F3 7C 02 00 00
{93} normal block at 0x0000027CF3281470, 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 0x0000027CF327D800, 16 bytes long.
Data: <P;( | > 50 3B 28 F3 7C 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027CF3283B50, 40 bytes long.
Data: < ' | p ( | > 00 D8 27 F3 7C 02 00 00 70 14 28 F3 7C 02 00 00
{70} normal block at 0x0000027CF327D3F0, 16 bytes long.
Data: < s > 80 EA 1D 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027CF327D7B0, 16 bytes long.
Data: <@ s > 40 E9 1D 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027CF327D530, 16 bytes long.
Data: < W s > F8 57 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027CF327CF90, 16 bytes long.
Data: < W s > D8 57 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027CF327D3A0, 16 bytes long.
Data: <P s > 50 04 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027CF327D760, 16 bytes long.
Data: <0 s > 30 04 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027CF327D5D0, 16 bytes long.
Data: < s > E0 02 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027CF327D710, 16 bytes long.
Data: < s > 10 04 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027CF327DB70, 16 bytes long.
Data: <p s > 70 04 1A 73 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027CF327DA30, 16 bytes long.
Data: < s > 18 C0 18 73 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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