Task 38624662
| Name | PTP1B_A07_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND6100_0 |
| Workunit | 31575009 |
| Created | 23 Apr 2026, 8:24:15 UTC |
| Sent | 23 Apr 2026, 8:24:20 UTC |
| Report deadline | 28 Apr 2026, 8:24:20 UTC |
| Received | 23 Apr 2026, 15:01:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619497 |
| Run time | 6 hours 36 min 43 sec |
| CPU time | 6 hours 15 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,905.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 510.66 MB |
| Peak swap size | 2.07 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
04:26:27 (2660): wrapper (7.9.26016): starting
04:26:27 (2660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A16_0.pdb
QB_A07_A16_0.xml
QB_A07_A16.inpcrd
QB_A07_A16_input.yaml
QB_A07_A16.pdb
QB_A07_A16.prmtop
QB_A07_A16_sys.xml
run.bat
run.sh
04:26:29 (2660): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:26:29 (2660): 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
11:01:15 (2660): C:/Windows/system32/cmd.exe exited; CPU time 22543.593750
11:01:15 (2660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 301679035 bytes.
Dumping objects ->
{3835302} normal block at 0x0000024A2C571110, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x0000024A2C570AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x0000024A2C571500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x0000024A2C570A80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000024A2C5711F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x0000024A2C662A00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000024A2C67DA70, 102 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) : {3835213} normal block at 0x0000024A2AA67680, 8 bytes long.
Data: < ¤*J > 00 00 A4 2A 4A 02 00 00
{3834564} normal block at 0x0000024A2C67D0D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000024A2AA67B80, 8 bytes long.
Data: <Ðâ^,J > D0 E2 5E 2C 4A 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024A2AA712B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024A2AA561D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000024A2AA72570, 16 bytes long.
Data: < 6§*J > 98 36 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024A2AA72FC0, 16 bytes long.
Data: <p6§*J > 70 36 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024A2AA6C1B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000024A2AA72E30, 16 bytes long.
Data: <H6§*J > 48 36 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024A2AA72DE0, 16 bytes long.
Data: < 6§*J > 20 36 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024A2AA72520, 16 bytes long.
Data: <ø5§*J > F8 35 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024A2AA72F70, 16 bytes long.
Data: <Ð5§*J > D0 35 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024A2AA6E050, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000024A2AA72CF0, 16 bytes long.
Data: <ha¥*J > 68 61 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024A2AA6C930, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000024A2AA72C00, 16 bytes long.
Data: <@a¥*J > 40 61 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024A2AA73010, 16 bytes long.
Data: < a¥*J > 18 61 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024A2AA72D90, 16 bytes long.
Data: <ð`¥*J > F0 60 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024A2AA72430, 16 bytes long.
Data: <È`¥*J > C8 60 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024A2AA72BB0, 16 bytes long.
Data: < `¥*J > A0 60 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024A2AA72F20, 16 bytes long.
Data: <x`¥*J > 78 60 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024A2AA6BF70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000024A2AA723E0, 16 bytes long.
Data: <P`¥*J > 50 60 A5 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024A2AA56050, 320 bytes long.
Data: <à#§*J p¿¦*J > E0 23 A7 2A 4A 02 00 00 70 BF A6 2A 4A 02 00 00
{272} normal block at 0x0000024A2AA72660, 16 bytes long.
Data: <°5§*J > B0 35 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024A2AA72B60, 16 bytes long.
Data: < 5§*J > 88 35 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024A2AA6C510, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000024A2AA72A70, 16 bytes long.
Data: <`5§*J > 60 35 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024A2AA6C3F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000024A2AA724D0, 16 bytes long.
Data: <¨4§*J > A8 34 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024A2AA72A20, 16 bytes long.
Data: < 4§*J > 80 34 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024A2AA72890, 16 bytes long.
Data: <X4§*J > 58 34 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024A2AA729D0, 16 bytes long.
Data: <04§*J > 30 34 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024A2AA72340, 16 bytes long.
Data: < 4§*J > 08 34 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024A2AA72B10, 16 bytes long.
Data: <à3§*J > E0 33 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024A2AA72840, 16 bytes long.
Data: < Û¦*J > 80 DB A6 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024A2AA6DB80, 40 bytes long.
Data: <@(§*J *f,J > 40 28 A7 2A 4A 02 00 00 00 2A 66 2C 4A 02 00 00
{258} normal block at 0x0000024A2AA72CA0, 16 bytes long.
Data: <À3§*J > C0 33 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024A2AA727A0, 16 bytes long.
Data: < 3§*J > 98 33 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024A2AA6CBD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000024A2AA72250, 16 bytes long.
Data: <p3§*J > 70 33 A7 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024A2AA73370, 992 bytes long.
Data: <P"§*J Ð˦*J > 50 22 A7 2A 4A 02 00 00 D0 CB A6 2A 4A 02 00 00
{90} normal block at 0x0000024A2AA6C150, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000024A2AA67630, 16 bytes long.
Data: < â¦*J > 10 E2 A6 2A 4A 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000024A2AA6E210, 40 bytes long.
Data: <0v¦*J PÁ¦*J > 30 76 A6 2A 4A 02 00 00 50 C1 A6 2A 4A 02 00 00
{67} normal block at 0x0000024A2AA67540, 16 bytes long.
Data: < ê– ÷ > 80 EA 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024A2AA67F40, 16 bytes long.
Data: <@é– ÷ > 40 E9 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024A2AA674F0, 16 bytes long.
Data: <øW“ ÷ > F8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024A2AA67BD0, 16 bytes long.
Data: <ØW“ ÷ > D8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024A2AA674A0, 16 bytes long.
Data: <P “ ÷ > 50 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024A2AA67310, 16 bytes long.
Data: <0 “ ÷ > 30 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024A2AA679F0, 16 bytes long.
Data: <à “ ÷ > E0 02 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024A2AA67400, 16 bytes long.
Data: < “ ÷ > 10 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024A2AA67770, 16 bytes long.
Data: <p “ ÷ > 70 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024A2AA675E0, 16 bytes long.
Data: < À‘ ÷ > 18 C0 91 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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