Task 38603629
| Name | PTP1B_A10_A02_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND9108_0 |
| Workunit | 31557868 |
| Created | 10 Apr 2026, 23:12:16 UTC |
| Sent | 10 Apr 2026, 23:12:22 UTC |
| Report deadline | 15 Apr 2026, 23:12:22 UTC |
| Received | 11 Apr 2026, 8:02:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650301 |
| Run time | 5 hours 31 min 15 sec |
| CPU time | 4 hours 25 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,027.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 544.71 MB |
| Peak swap size | 3.03 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:49:36 (18748): wrapper (7.9.26016): starting
09:49:36 (18748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
09:49:39 (18748): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:49:39 (18748): 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) : {3835106} normal block at 0x00000277D23CE710, 8 bytes long.
Data: < 8 w > 00 00 38 D2 77 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000277D23BDAF0, 1080 bytes long.
Data: < > FC 1F 00 00 CD CD CD CD 08 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000277D23C1B80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:56:55 (8484): wrapper (7.9.26016): starting
14:56:55 (8484): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:57:29 (8484): C:/Windows/system32/cmd.exe exited; CPU time 10079.796875
17:57:29 (8484): 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: 127563580 bytes.
Dumping objects ->
{1544} normal block at 0x0000020E6F6F3F80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x0000020E6F6F4370, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1522} normal block at 0x0000020E6F6F4300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1511} normal block at 0x0000020E6F6F41B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1500} normal block at 0x0000020E6F6F4680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1469} normal block at 0x0000020E6F6DFEC0, 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) : {1456} normal block at 0x0000020E6F6F6B20, 8 bytes long.
Data: < go > 00 00 67 6F 0E 02 00 00
{305} normal block at 0x0000020E6F6F6710, 8 bytes long.
Data: < ooo > B0 6F 6F 6F 0E 02 00 00
{296} normal block at 0x0000020E6F6E2210, 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 0x0000020E6F6F5EA0, 16 bytes long.
Data: < noo > B8 6E 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020E6F6F6030, 16 bytes long.
Data: < noo > 90 6E 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020E6F6F1AF0, 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 0x0000020E6F6F68A0, 16 bytes long.
Data: <hnoo > 68 6E 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020E6F6F62B0, 16 bytes long.
Data: <@noo > 40 6E 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020E6F6F6260, 16 bytes long.
Data: < noo > 18 6E 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020E6F6F64E0, 16 bytes long.
Data: < moo > F0 6D 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020E6F6F4610, 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 0x0000020E6F6F60D0, 16 bytes long.
Data: < mo > F8 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020E6F6F1BB0, 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 0x0000020E6F6F61C0, 16 bytes long.
Data: < mo > D0 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020E6F6F6210, 16 bytes long.
Data: < mo > A8 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020E6F6F66C0, 16 bytes long.
Data: < mo > 80 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020E6F6F5D60, 16 bytes long.
Data: <X mo > 58 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020E6F6F6AD0, 16 bytes long.
Data: <0 mo > 30 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020E6F6F5F90, 16 bytes long.
Data: < mo > 08 C9 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020E6F6F17F0, 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 0x0000020E6F6F6800, 16 bytes long.
Data: < mo > E0 C8 6D 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020E6F6DC8E0, 320 bytes long.
Data: < hoo oo > 00 68 6F 6F 0E 02 00 00 F0 17 6F 6F 0E 02 00 00
{275} normal block at 0x0000020E6F6F67B0, 16 bytes long.
Data: < moo > D0 6D 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020E6F6F6490, 16 bytes long.
Data: < moo > A8 6D 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020E6F6F0EF0, 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 0x0000020E6F6F6170, 16 bytes long.
Data: < moo > 80 6D 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020E6F6F1730, 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 0x0000020E6F6F6440, 16 bytes long.
Data: < loo > C8 6C 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020E6F6F6120, 16 bytes long.
Data: < loo > A0 6C 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020E6F6F6350, 16 bytes long.
Data: <xloo > 78 6C 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020E6F6F5FE0, 16 bytes long.
Data: <Ploo > 50 6C 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020E6F6F6670, 16 bytes long.
Data: <(loo > 28 6C 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020E6F6F69E0, 16 bytes long.
Data: < loo > 00 6C 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020E6F6F5E00, 16 bytes long.
Data: <PDoo > 50 44 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020E6F6F4450, 40 bytes long.
Data: < ^oo mo > 00 5E 6F 6F 0E 02 00 00 C0 FE 6D 6F 0E 02 00 00
{261} normal block at 0x0000020E6F6F5F40, 16 bytes long.
Data: < koo > E0 6B 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020E6F6F5D10, 16 bytes long.
Data: < koo > B8 6B 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020E6F6F1A30, 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 0x0000020E6F6F63F0, 16 bytes long.
Data: < koo > 90 6B 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020E6F6F6B90, 992 bytes long.
Data: < coo 0 oo > F0 63 6F 6F 0E 02 00 00 30 1A 6F 6F 0E 02 00 00
{93} normal block at 0x0000020E6F6F15B0, 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 0x0000020E6F6ED7D0, 16 bytes long.
Data: < Eoo > A0 45 6F 6F 0E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000020E6F6F45A0, 40 bytes long.
Data: < no oo > D0 D7 6E 6F 0E 02 00 00 B0 15 6F 6F 0E 02 00 00
{70} normal block at 0x0000020E6F6ED5A0, 16 bytes long.
Data: < h > 80 EA C1 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020E6F6ED820, 16 bytes long.
Data: <@ h > 40 E9 C1 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020E6F6ED500, 16 bytes long.
Data: < W h > F8 57 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020E6F6ED4B0, 16 bytes long.
Data: < W h > D8 57 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020E6F6ED780, 16 bytes long.
Data: <P h > 50 04 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020E6F6EDA00, 16 bytes long.
Data: <0 h > 30 04 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020E6F6EDC80, 16 bytes long.
Data: < h > E0 02 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020E6F6EDD20, 16 bytes long.
Data: < h > 10 04 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020E6F6ED640, 16 bytes long.
Data: <p h > 70 04 BE 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020E6F6EE310, 16 bytes long.
Data: < h > 18 C0 BC 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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