Task 38601410
| Name | PTP1B_A11_A16_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND1577_1 |
| Workunit | 31554612 |
| Created | 9 Apr 2026, 13:17:30 UTC |
| Sent | 9 Apr 2026, 13:17:38 UTC |
| Report deadline | 14 Apr 2026, 13:17:38 UTC |
| Received | 11 Apr 2026, 3:49:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647827 |
| Run time | 3 hours 4 min 31 sec |
| CPU time | 2 hours 53 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 32,266.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 608.80 MB |
| Peak swap size | 9.77 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:10:58 (39180): wrapper (7.9.26016): starting
18:10:58 (39180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
18:10:59 (39180): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:10:59 (39180): 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\3\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\3\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) : {3835483} normal block at 0x000002C9886BCCB0, 8 bytes long.
Data: < > 00 00 BA 88 C9 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000002C9886AD6A0, 1080 bytes long.
Data: < > D8 B8 00 00 CD CD CD CD C0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C9886B16E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:44:12 (46812): wrapper (7.9.26016): starting
18:44:12 (46812): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:48:41 (46812): C:/Windows/system32/cmd.exe exited; CPU time 10429.781250
21:48:41 (46812): 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: 263653450 bytes.
Dumping objects ->
{1921} normal block at 0x000001FD36E738B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1910} normal block at 0x000001FD36E73A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x000001FD36E735A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1888} normal block at 0x000001FD36E73530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x000001FD36E73760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1846} normal block at 0x000001FD36E5E460, 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) : {1833} normal block at 0x000001FD36E754A0, 8 bytes long.
Data: < 6 > 00 00 E1 36 FD 01 00 00
{301} normal block at 0x000001FD36E75590, 8 bytes long.
Data: <`e 6 > 60 65 E7 36 FD 01 00 00
{292} normal block at 0x000001FD36E66D60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001FD36E75310, 16 bytes long.
Data: <hd 6 > 68 64 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FD36E75E00, 16 bytes long.
Data: <@d 6 > 40 64 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FD36E70CB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001FD36E75B80, 16 bytes long.
Data: < d 6 > 18 64 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FD36E75D60, 16 bytes long.
Data: < c 6 > F0 63 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FD36E75180, 16 bytes long.
Data: < c 6 > C8 63 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FD36E75270, 16 bytes long.
Data: < c 6 > A0 63 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FD36E737D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001FD36E757C0, 16 bytes long.
Data: < 6 > F8 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FD36E70DD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001FD36E75400, 16 bytes long.
Data: < 6 > D0 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FD36E75C70, 16 bytes long.
Data: < 6 > A8 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FD36E76030, 16 bytes long.
Data: < 6 > 80 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FD36E75220, 16 bytes long.
Data: <X 6 > 58 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FD36E75B30, 16 bytes long.
Data: <0 6 > 30 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FD36E759F0, 16 bytes long.
Data: < 6 > 08 F8 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FD36E71370, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001FD36E75D10, 16 bytes long.
Data: < 6 > E0 F7 E5 36 FD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FD36E5F7E0, 320 bytes long.
Data: < ] 6 p 6 > 10 5D E7 36 FD 01 00 00 70 13 E7 36 FD 01 00 00
{271} normal block at 0x000001FD36E75EF0, 16 bytes long.
Data: < c 6 > 80 63 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FD36E759A0, 16 bytes long.
Data: <Xc 6 > 58 63 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FD36E70B30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001FD36E760D0, 16 bytes long.
Data: <0c 6 > 30 63 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FD36E710D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001FD36E75CC0, 16 bytes long.
Data: <xb 6 > 78 62 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FD36E75450, 16 bytes long.
Data: <Pb 6 > 50 62 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FD36E75EA0, 16 bytes long.
Data: <(b 6 > 28 62 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FD36E75F90, 16 bytes long.
Data: < b 6 > 00 62 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FD36E75360, 16 bytes long.
Data: < a 6 > D8 61 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FD36E76080, 16 bytes long.
Data: < a 6 > B0 61 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FD36E75C20, 16 bytes long.
Data: < 6 6 > F0 36 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FD36E736F0, 40 bytes long.
Data: < \ 6 ` 6 > 20 5C E7 36 FD 01 00 00 60 E4 E5 36 FD 01 00 00
{257} normal block at 0x000001FD36E755E0, 16 bytes long.
Data: < a 6 > 90 61 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FD36E75900, 16 bytes long.
Data: <ha 6 > 68 61 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FD36E70770, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001FD36E75AE0, 16 bytes long.
Data: <@a 6 > 40 61 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FD36E76140, 992 bytes long.
Data: < Z 6 p 6 > E0 5A E7 36 FD 01 00 00 70 07 E7 36 FD 01 00 00
{89} normal block at 0x000001FD36E70890, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001FD36E6D3D0, 16 bytes long.
Data: < 6 6 > 10 36 E7 36 FD 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001FD36E73610, 40 bytes long.
Data: < 6 6 > D0 D3 E6 36 FD 01 00 00 90 08 E7 36 FD 01 00 00
{66} normal block at 0x000001FD36E6D380, 16 bytes long.
Data: < > 80 EA 85 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FD36E6D6F0, 16 bytes long.
Data: <@ > 40 E9 85 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FD36E6CE80, 16 bytes long.
Data: < W > F8 57 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FD36E6DA10, 16 bytes long.
Data: < W > D8 57 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FD36E6D7E0, 16 bytes long.
Data: <P > 50 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FD36E6CE30, 16 bytes long.
Data: <0 > 30 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FD36E6D100, 16 bytes long.
Data: < > E0 02 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FD36E6D0B0, 16 bytes long.
Data: < > 10 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FD36E6D5B0, 16 bytes long.
Data: <p > 70 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FD36E6D650, 16 bytes long.
Data: < > 18 C0 80 8C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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