Task 38625862
| Name | PTP1B_A12_A18_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND6662_0 |
| Workunit | 31575998 |
| Created | 24 Apr 2026, 3:17:21 UTC |
| Sent | 24 Apr 2026, 3:17:27 UTC |
| Report deadline | 29 Apr 2026, 3:17:27 UTC |
| Received | 24 Apr 2026, 15:43:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617538 |
| Run time | 11 hours 39 min 18 sec |
| CPU time | 11 hours 39 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 48,743.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 573.58 MB |
| Peak swap size | 12.91 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:12:05 (14352): wrapper (7.9.26016): starting
21:12:05 (14352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
run.bat
run.sh
21:12:15 (14352): Library/usr/bin/tar.exe exited; CPU time 0.171875
21:12:15 (14352): 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.
tar: run.log: file changed as we read it
08:42:45 (14352): C:/Windows/system32/cmd.exe exited; CPU time 41958.437500
08:42:45 (14352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 773122953 bytes.
Dumping objects ->
{3835510} normal block at 0x0000022BB412C240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835499} normal block at 0x0000022BB4108170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835488} normal block at 0x0000022BB4107D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835477} normal block at 0x0000022BB4108100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x0000022BB4107DF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835435} normal block at 0x0000022BB5FAE0E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835424} normal block at 0x0000022BB4160D20, 141 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) : {3835421} normal block at 0x0000022BB40FEE90, 8 bytes long.
Data: < ´+ > 00 00 0D B4 2B 02 00 00
{3834666} normal block at 0x0000022BB41609E0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000022BB40FE1C0, 8 bytes long.
Data: <  üµ+ > A0 08 FC B5 2B 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022BB40F1120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022BB40F2580, 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 0x0000022BB4109180, 16 bytes long.
Data: <h• ´+ > 68 95 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022BB4108F50, 16 bytes long.
Data: <@• ´+ > 40 95 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022BB4101E80, 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 0x0000022BB4108C30, 16 bytes long.
Data: < • ´+ > 18 95 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022BB4108500, 16 bytes long.
Data: <ð” ´+ > F0 94 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022BB4108640, 16 bytes long.
Data: <È” ´+ > C8 94 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022BB4108CD0, 16 bytes long.
Data: < ” ´+ > A0 94 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022BB4107E60, 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 0x0000022BB41085F0, 16 bytes long.
Data: < ó ´+ > 88 F3 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022BB4102660, 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 0x0000022BB4108730, 16 bytes long.
Data: <`ó ´+ > 60 F3 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022BB41083C0, 16 bytes long.
Data: <8ó ´+ > 38 F3 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022BB41088C0, 16 bytes long.
Data: < ó ´+ > 10 F3 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022BB4108E10, 16 bytes long.
Data: <èò ´+ > E8 F2 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022BB41084B0, 16 bytes long.
Data: <Àò ´+ > C0 F2 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022BB4108A00, 16 bytes long.
Data: < ò ´+ > 98 F2 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022BB4102420, 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 0x0000022BB41089B0, 16 bytes long.
Data: <pò ´+ > 70 F2 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022BB40EF270, 320 bytes long.
Data: <°‰ ´+ $ ´+ > B0 89 10 B4 2B 02 00 00 20 24 10 B4 2B 02 00 00
{276} normal block at 0x0000022BB4109130, 16 bytes long.
Data: < ” ´+ > 80 94 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022BB41090E0, 16 bytes long.
Data: <X” ´+ > 58 94 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022BB4102960, 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 0x0000022BB4108910, 16 bytes long.
Data: <0” ´+ > 30 94 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022BB4101BE0, 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 0x0000022BB4108D20, 16 bytes long.
Data: <x“ ´+ > 78 93 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022BB4108370, 16 bytes long.
Data: <P“ ´+ > 50 93 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022BB4108F00, 16 bytes long.
Data: <(“ ´+ > 28 93 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022BB4108280, 16 bytes long.
Data: < “ ´+ > 00 93 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022BB4109090, 16 bytes long.
Data: <Ø’ ´+ > D8 92 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022BB4109040, 16 bytes long.
Data: <°’ ´+ > B0 92 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022BB4108D70, 16 bytes long.
Data: <À{ ´+ > C0 7B 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022BB4107BC0, 40 bytes long.
Data: <p ´+ ààúµ+ > 70 8D 10 B4 2B 02 00 00 E0 E0 FA B5 2B 02 00 00
{262} normal block at 0x0000022BB4108410, 16 bytes long.
Data: < ’ ´+ > 90 92 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022BB41082D0, 16 bytes long.
Data: <h’ ´+ > 68 92 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022BB4102780, 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 0x0000022BB4108FA0, 16 bytes long.
Data: <@’ ´+ > 40 92 10 B4 2B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022BB4109240, 992 bytes long.
Data: <  ´+ ' ´+ > A0 8F 10 B4 2B 02 00 00 80 27 10 B4 2B 02 00 00
{94} normal block at 0x0000022BB4102840, 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 0x0000022BB40FE170, 16 bytes long.
Data: < æ ´+ > 20 E6 0E B4 2B 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000022BB40EE620, 40 bytes long.
Data: <pá ´+ @( ´+ > 70 E1 0F B4 2B 02 00 00 40 28 10 B4 2B 02 00 00
{71} normal block at 0x0000022BB40FE940, 16 bytes long.
Data: < ꦟ÷ > 80 EA A6 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022BB40FE580, 16 bytes long.
Data: <@馟÷ > 40 E9 A6 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022BB40FEB70, 16 bytes long.
Data: <øW£Ÿ÷ > F8 57 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022BB40FE3F0, 16 bytes long.
Data: <ØW£Ÿ÷ > D8 57 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022BB40FE990, 16 bytes long.
Data: <P £Ÿ÷ > 50 04 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022BB40FEC10, 16 bytes long.
Data: <0 £Ÿ÷ > 30 04 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022BB40FEE40, 16 bytes long.
Data: <à £Ÿ÷ > E0 02 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022BB40FE7B0, 16 bytes long.
Data: < £Ÿ÷ > 10 04 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022BB40FEB20, 16 bytes long.
Data: <p £Ÿ÷ > 70 04 A3 9F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022BB40FEBC0, 16 bytes long.
Data: < À¡Ÿ÷ > 18 C0 A1 9F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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