Task 38607452
| Name | PTP1B_A20_A18_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4603_0 |
| Workunit | 31560942 |
| Created | 14 Apr 2026, 10:47:35 UTC |
| Sent | 14 Apr 2026, 10:47:40 UTC |
| Report deadline | 19 Apr 2026, 10:47:40 UTC |
| Received | 16 Apr 2026, 14:04:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643553 |
| Run time | 11 hours 46 min 55 sec |
| CPU time | 10 hours 34 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,041.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.60 MB |
| Peak swap size | 1.49 GB |
| Peak disk usage | 3.54 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:53:11 (10068): wrapper (7.9.26016): starting
12:53:11 (10068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
12:53:17 (10068): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:53:17 (10068): 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) : {3835088} normal block at 0x0000013CF5FD82B0, 8 bytes long.
Data: < < > 00 00 9B F7 3C 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000013CF79ABDC0, 1080 bytes long.
Data: < > 0C 1D 00 00 CD CD CD CD CC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000013CF5FDA3C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:08:56 (9800): wrapper (7.9.26016): starting
10:08:56 (9800): 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
16:03:34 (9800): C:/Windows/system32/cmd.exe exited; CPU time 19053.515625
16:03:34 (9800): 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: 207547502 bytes.
Dumping objects ->
{1528} normal block at 0x00000255B606D800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x00000255B606D9C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x00000255B606DC60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1495} normal block at 0x00000255B606DE20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1484} normal block at 0x00000255B606D870, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1453} normal block at 0x00000255B605C1E0, 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) : {1440} normal block at 0x00000255B606EEC0, 8 bytes long.
Data: < U > 00 00 A1 B7 55 02 00 00
{299} normal block at 0x00000255B606F370, 8 bytes long.
Data: <` U > 60 F6 06 B6 55 02 00 00
{290} normal block at 0x00000255B6068130, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000255B606E830, 16 bytes long.
Data: <X U > 58 E5 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000255B606F050, 16 bytes long.
Data: <0 U > 30 E5 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000255B6069D50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000255B606F000, 16 bytes long.
Data: < U > 08 E5 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000255B606E970, 16 bytes long.
Data: < U > E0 E4 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000255B606E920, 16 bytes long.
Data: < U > B8 E4 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000255B606F500, 16 bytes long.
Data: < U > 90 E4 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000255B606DDB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000255B606E8D0, 16 bytes long.
Data: < U > C8 80 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000255B6069C90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000255B606E6A0, 16 bytes long.
Data: < U > A0 80 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000255B606F320, 16 bytes long.
Data: <x U > 78 80 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000255B606F5F0, 16 bytes long.
Data: <P U > 50 80 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000255B606ECE0, 16 bytes long.
Data: <( U > 28 80 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000255B606EE20, 16 bytes long.
Data: < U > 00 80 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000255B606F5A0, 16 bytes long.
Data: < U > D8 7F 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000255B6069F30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000255B606EA10, 16 bytes long.
Data: < U > B0 7F 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000255B6067FB0, 320 bytes long.
Data: < U 0 U > 10 EA 06 B6 55 02 00 00 30 9F 06 B6 55 02 00 00
{269} normal block at 0x00000255B606F3C0, 16 bytes long.
Data: <p U > 70 E4 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000255B606E7E0, 16 bytes long.
Data: <H U > 48 E4 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000255B6069990, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000255B606F550, 16 bytes long.
Data: < U > 20 E4 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000255B6069B70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000255B606F280, 16 bytes long.
Data: <h U > 68 E3 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000255B606F410, 16 bytes long.
Data: <@ U > 40 E3 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000255B606E790, 16 bytes long.
Data: < U > 18 E3 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000255B6068260, 16 bytes long.
Data: < U > F0 E2 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000255B6068F80, 16 bytes long.
Data: < U > C8 E2 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000255B6068670, 16 bytes long.
Data: < U > A0 E2 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000255B6068F30, 16 bytes long.
Data: < U > 10 DB 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000255B606DB10, 40 bytes long.
Data: <0 U U > 30 8F 06 B6 55 02 00 00 E0 C1 05 B6 55 02 00 00
{255} normal block at 0x00000255B6068EE0, 16 bytes long.
Data: < U > 80 E2 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000255B6068530, 16 bytes long.
Data: <X U > 58 E2 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000255B6069C30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000255B6069110, 16 bytes long.
Data: <0 U > 30 E2 06 B6 55 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000255B606E230, 992 bytes long.
Data: < U 0 U > 10 91 06 B6 55 02 00 00 30 9C 06 B6 55 02 00 00
{87} normal block at 0x00000255B60699F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000255B6068990, 16 bytes long.
Data: < U > 10 98 05 B6 55 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000255B6059810, 40 bytes long.
Data: < U U > 90 89 06 B6 55 02 00 00 F0 99 06 B6 55 02 00 00
{64} normal block at 0x00000255B60690C0, 16 bytes long.
Data: < > 80 EA C9 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000255B6068A80, 16 bytes long.
Data: <@ > 40 E9 C9 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000255B6069070, 16 bytes long.
Data: < W > F8 57 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000255B60685D0, 16 bytes long.
Data: < W > D8 57 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000255B60688A0, 16 bytes long.
Data: <P > 50 04 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000255B60688F0, 16 bytes long.
Data: <0 > 30 04 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000255B6068FD0, 16 bytes long.
Data: < > E0 02 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000255B6068850, 16 bytes long.
Data: < > 10 04 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000255B6068DA0, 16 bytes long.
Data: <p > 70 04 C6 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000255B6068BC0, 16 bytes long.
Data: < > 18 C0 C4 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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