Task 38599193
| Name | PTP1B_A17_A03_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND1139_1 |
| Workunit | 31554147 |
| Created | 8 Apr 2026, 15:37:28 UTC |
| Sent | 8 Apr 2026, 15:37:32 UTC |
| Report deadline | 13 Apr 2026, 15:37:32 UTC |
| Received | 9 Apr 2026, 14:34:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642285 |
| Run time | 18 hours 41 min 46 sec |
| CPU time | 18 hours 18 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,911.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 577.67 MB |
| Peak swap size | 6.58 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:39:27 (11456): wrapper (7.9.26016): starting
10:39:27 (11456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A03_0.pdb
QB_A17_A03_0.xml
QB_A17_A03.inpcrd
QB_A17_A03_input.yaml
QB_A17_A03.pdb
QB_A17_A03.prmtop
QB_A17_A03_sys.xml
run.bat
run.sh
10:39:28 (11456): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:39:28 (11456): 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\19\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\19\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) : {3835317} normal block at 0x000001A98C6BF830, 8 bytes long.
Data: < > 00 00 CE 8C A9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A98E425E50, 1080 bytes long.
Data: <`R h > 60 52 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A98C6B31A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:38:05 (7648): wrapper (7.9.26016): starting
14:38:05 (7648): 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\19\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
09:32:59 (7648): C:/Windows/system32/cmd.exe exited; CPU time 65912.453125
09:32:59 (7648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1018897445 bytes.
Dumping objects ->
{1725} normal block at 0x00000211B8805000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1714} normal block at 0x00000211B8804CF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x00000211B8804C80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1692} normal block at 0x00000211B8804E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1681} normal block at 0x00000211B8804C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1650} normal block at 0x00000211B87EC600, 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) : {1637} normal block at 0x00000211B8805680, 8 bytes long.
Data: < } > 00 00 7D B8 11 02 00 00
{305} normal block at 0x00000211B8805A90, 8 bytes long.
Data: <pj > 70 6A 80 B8 11 02 00 00
{296} normal block at 0x00000211B87EEDE0, 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 0x00000211B8805C20, 16 bytes long.
Data: <xi > 78 69 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000211B88054A0, 16 bytes long.
Data: <Pi > 50 69 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000211B88014C0, 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 0x00000211B8805A40, 16 bytes long.
Data: <(i > 28 69 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000211B88059F0, 16 bytes long.
Data: < i > 00 69 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000211B8805590, 16 bytes long.
Data: < h > D8 68 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000211B8806120, 16 bytes long.
Data: < h > B0 68 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000211B8804BA0, 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 0x00000211B88059A0, 16 bytes long.
Data: <( ~ > 28 B4 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000211B8800C80, 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 0x00000211B8805900, 16 bytes long.
Data: < ~ > 00 B4 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000211B88060D0, 16 bytes long.
Data: < ~ > D8 B3 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000211B8806260, 16 bytes long.
Data: < ~ > B0 B3 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000211B8805B80, 16 bytes long.
Data: < ~ > 88 B3 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000211B8805EA0, 16 bytes long.
Data: <` ~ > 60 B3 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000211B8806080, 16 bytes long.
Data: <8 ~ > 38 B3 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000211B8800C20, 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 0x00000211B8805DB0, 16 bytes long.
Data: < ~ > 10 B3 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000211B87EB310, 320 bytes long.
Data: < ] > B0 5D 80 B8 11 02 00 00 20 0C 80 B8 11 02 00 00
{275} normal block at 0x00000211B8805450, 16 bytes long.
Data: < h > 90 68 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000211B88058B0, 16 bytes long.
Data: <hh > 68 68 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000211B8801520, 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 0x00000211B8805770, 16 bytes long.
Data: <@h > 40 68 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000211B8800B00, 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 0x00000211B8805D60, 16 bytes long.
Data: < g > 88 67 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000211B88057C0, 16 bytes long.
Data: <`g > 60 67 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000211B8805CC0, 16 bytes long.
Data: <8g > 38 67 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000211B8805FE0, 16 bytes long.
Data: < g > 10 67 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000211B8806030, 16 bytes long.
Data: < f > E8 66 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000211B88053B0, 16 bytes long.
Data: < f > C0 66 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000211B8805E00, 16 bytes long.
Data: < R > A0 52 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000211B88052A0, 40 bytes long.
Data: < ^ ~ > 00 5E 80 B8 11 02 00 00 00 C6 7E B8 11 02 00 00
{261} normal block at 0x00000211B8805950, 16 bytes long.
Data: < f > A0 66 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000211B8805860, 16 bytes long.
Data: <xf > 78 66 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000211B8800F20, 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 0x00000211B8805F90, 16 bytes long.
Data: <Pf > 50 66 80 B8 11 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000211B8806650, 992 bytes long.
Data: < _ > 90 5F 80 B8 11 02 00 00 20 0F 80 B8 11 02 00 00
{93} normal block at 0x00000211B88015E0, 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 0x00000211B87FD870, 16 bytes long.
Data: < ~ > 90 C5 7E B8 11 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000211B87EC590, 40 bytes long.
Data: <p > 70 D8 7F B8 11 02 00 00 E0 15 80 B8 11 02 00 00
{70} normal block at 0x00000211B87FD5A0, 16 bytes long.
Data: < D6 > 80 EA 44 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000211B87FDFF0, 16 bytes long.
Data: <@ D6 > 40 E9 44 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000211B87FDF00, 16 bytes long.
Data: < WA6 > F8 57 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000211B87FDC80, 16 bytes long.
Data: < WA6 > D8 57 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000211B87FD820, 16 bytes long.
Data: <P A6 > 50 04 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000211B87FDD70, 16 bytes long.
Data: <0 A6 > 30 04 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000211B87FDDC0, 16 bytes long.
Data: < A6 > E0 02 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000211B87FE310, 16 bytes long.
Data: < A6 > 10 04 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000211B87FE0E0, 16 bytes long.
Data: <p A6 > 70 04 41 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000211B87FDCD0, 16 bytes long.
Data: < ?6 > 18 C0 3F 36 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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