Task 38631235
| Name | PTP1B_A10_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND1746_0 |
| Workunit | 31580355 |
| Created | 25 Apr 2026, 20:46:27 UTC |
| Sent | 25 Apr 2026, 20:46:43 UTC |
| Report deadline | 30 Apr 2026, 20:46:43 UTC |
| Received | 26 Apr 2026, 9:55:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641869 |
| Run time | 8 hours 19 min 30 sec |
| CPU time | 6 hours 58 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,973.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 611.82 MB |
| Peak swap size | 6.71 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:48:52 (9276): wrapper (7.9.26016): starting
15:48:52 (9276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A19_0.pdb
QB_A10_A19_0.xml
QB_A10_A19.inpcrd
QB_A10_A19_input.yaml
QB_A10_A19.pdb
QB_A10_A19.prmtop
QB_A10_A19_sys.xml
run.bat
run.sh
15:48:54 (9276): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:54 (9276): 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\16\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\16\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) : {3835154} normal block at 0x00000254FA77E100, 8 bytes long.
Data: < T > 00 00 BE FA 54 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000254FA76DDA0, 1080 bytes long.
Data: <x > 78 05 01 00 CD CD CD CD F0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000254FA771190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:51:29 (15348): wrapper (7.9.26016): starting
01:51:29 (15348): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
04:54:57 (15348): C:/Windows/system32/cmd.exe exited; CPU time 8485.625000
04:54:57 (15348): 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: 243580659 bytes.
Dumping objects ->
{1587} normal block at 0x00000263D3C35B10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x00000263D3C35BF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x00000263D3C35DB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1554} normal block at 0x00000263D3C35AA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1543} normal block at 0x00000263D3C35E90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1512} normal block at 0x00000263D3C1F480, 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) : {1499} normal block at 0x00000263D3C373D0, 8 bytes long.
Data: < c > 00 00 F4 D3 63 02 00 00
{306} normal block at 0x00000263D3C37470, 8 bytes long.
Data: < z c > 90 7A C3 D3 63 02 00 00
{297} normal block at 0x00000263D3C21F30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000263D3C36890, 16 bytes long.
Data: < y c > 98 79 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000263D3C36E30, 16 bytes long.
Data: <py c > 70 79 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000263D3C30490, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000263D3C36700, 16 bytes long.
Data: <Hy c > 48 79 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000263D3C366B0, 16 bytes long.
Data: < y c > 20 79 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000263D3C36840, 16 bytes long.
Data: < x c > F8 78 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000263D3C36FC0, 16 bytes long.
Data: < x c > D0 78 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000263D3C35FE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000263D3C37240, 16 bytes long.
Data: <x c > 78 F8 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000263D3C30A90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000263D3C37420, 16 bytes long.
Data: <P c > 50 F8 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000263D3C36750, 16 bytes long.
Data: <( c > 28 F8 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000263D3C37290, 16 bytes long.
Data: < c > 00 F8 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000263D3C36930, 16 bytes long.
Data: < c > D8 F7 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000263D3C36AC0, 16 bytes long.
Data: < c > B0 F7 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000263D3C36F20, 16 bytes long.
Data: < c > 88 F7 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000263D3C30D30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000263D3C371F0, 16 bytes long.
Data: <` c > 60 F7 C1 D3 63 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000263D3C1F760, 320 bytes long.
Data: < q c 0 c > F0 71 C3 D3 63 02 00 00 30 0D C3 D3 63 02 00 00
{276} normal block at 0x00000263D3C37150, 16 bytes long.
Data: < x c > B0 78 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000263D3C37600, 16 bytes long.
Data: < x c > 88 78 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000263D3C30F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000263D3C370B0, 16 bytes long.
Data: <`x c > 60 78 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000263D3C308B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000263D3C36D90, 16 bytes long.
Data: < w c > A8 77 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000263D3C375B0, 16 bytes long.
Data: < w c > 80 77 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000263D3C37330, 16 bytes long.
Data: <Xw c > 58 77 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000263D3C36BB0, 16 bytes long.
Data: <0w c > 30 77 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000263D3C374C0, 16 bytes long.
Data: < w c > 08 77 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000263D3C37380, 16 bytes long.
Data: < v c > E0 76 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000263D3C367F0, 16 bytes long.
Data: < a c > A0 61 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000263D3C361A0, 40 bytes long.
Data: < g c c > F0 67 C3 D3 63 02 00 00 80 F4 C1 D3 63 02 00 00
{262} normal block at 0x00000263D3C37560, 16 bytes long.
Data: < v c > C0 76 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000263D3C36DE0, 16 bytes long.
Data: < v c > 98 76 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000263D3C306D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000263D3C367A0, 16 bytes long.
Data: <pv c > 70 76 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000263D3C37670, 992 bytes long.
Data: < g c c > A0 67 C3 D3 63 02 00 00 D0 06 C3 D3 63 02 00 00
{94} normal block at 0x00000263D3C311B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000263D3C2E480, 16 bytes long.
Data: <0a c > 30 61 C3 D3 63 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000263D3C36130, 40 bytes long.
Data: < c c > 80 E4 C2 D3 63 02 00 00 B0 11 C3 D3 63 02 00 00
{71} normal block at 0x00000263D3C2E7F0, 16 bytes long.
Data: < r& > 80 EA 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000263D3C2E840, 16 bytes long.
Data: <@ r& > 40 E9 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000263D3C2DBC0, 16 bytes long.
Data: < Wo& > F8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000263D3C2E2A0, 16 bytes long.
Data: < Wo& > D8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000263D3C2E9D0, 16 bytes long.
Data: <P o& > 50 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000263D3C2E7A0, 16 bytes long.
Data: <0 o& > 30 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000263D3C2E110, 16 bytes long.
Data: < o& > E0 02 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000263D3C2DB20, 16 bytes long.
Data: < o& > 10 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000263D3C2E3E0, 16 bytes long.
Data: <p o& > 70 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000263D3C2E070, 16 bytes long.
Data: < m& > 18 C0 6D 26 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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