Task 38601189
| Name | p38_A04_A03_r0_1-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND6825_2 |
| Workunit | 31555791 |
| Created | 9 Apr 2026, 11:21:45 UTC |
| Sent | 9 Apr 2026, 11:22:14 UTC |
| Report deadline | 14 Apr 2026, 11:22:14 UTC |
| Received | 10 Apr 2026, 2:19:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648025 |
| Run time | 2 hours 38 min 28 sec |
| CPU time | 2 hours 38 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 726.11 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:29:54 (6168): wrapper (7.9.26016): starting
07:29:54 (6168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
07:29:55 (6168): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:29:55 (6168): 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) : {3835174} normal block at 0x000001E00822FD00, 8 bytes long.
Data: < > 00 00 8F 08 E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001E00A1661E0, 1080 bytes long.
Data: < ; ` > F4 3B 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E008223720, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:00:00 (17936): wrapper (7.9.26016): starting
21:00:00 (17936): 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
22:17:55 (17936): C:/Windows/system32/cmd.exe exited; CPU time 4759.375000
22:17:55 (17936): 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: 73564124 bytes.
Dumping objects ->
{1612} normal block at 0x0000020BEC1157F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1601} normal block at 0x0000020BEC115C50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x0000020BEC115A20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1579} normal block at 0x0000020BEC115860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1568} normal block at 0x0000020BEC115780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1537} normal block at 0x0000020BEC0FFC20, 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) : {1524} normal block at 0x0000020BEC116B10, 8 bytes long.
Data: < a > 00 00 61 EC 0B 02 00 00
{301} normal block at 0x0000020BEC115EE0, 8 bytes long.
Data: < r > 20 72 11 EC 0B 02 00 00
{292} normal block at 0x0000020BEC102320, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000020BEC116570, 16 bytes long.
Data: <(q > 28 71 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020BEC116D40, 16 bytes long.
Data: < q > 00 71 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020BEC111290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000020BEC116AC0, 16 bytes long.
Data: < p > D8 70 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020BEC1163E0, 16 bytes long.
Data: < p > B0 70 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020BEC116A70, 16 bytes long.
Data: < p > 88 70 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020BEC116A20, 16 bytes long.
Data: <`p > 60 70 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020BEC115BE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000020BEC116CF0, 16 bytes long.
Data: < > C8 10 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020BEC111A70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000020BEC1169D0, 16 bytes long.
Data: < > A0 10 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020BEC116200, 16 bytes long.
Data: <x > 78 10 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020BEC116480, 16 bytes long.
Data: <P > 50 10 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020BEC116980, 16 bytes long.
Data: <( > 28 10 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020BEC116C00, 16 bytes long.
Data: < > 00 10 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020BEC116390, 16 bytes long.
Data: < > D8 0F 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020BEC111A10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000020BEC116520, 16 bytes long.
Data: < > B0 0F 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020BEC110FB0, 320 bytes long.
Data: < e > 20 65 11 EC 0B 02 00 00 10 1A 11 EC 0B 02 00 00
{271} normal block at 0x0000020BEC116890, 16 bytes long.
Data: <@p > 40 70 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020BEC1161B0, 16 bytes long.
Data: < p > 18 70 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020BEC1113B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000020BEC116110, 16 bytes long.
Data: < o > F0 6F 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020BEC1120D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000020BEC116BB0, 16 bytes long.
Data: <8o > 38 6F 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020BEC116B60, 16 bytes long.
Data: < o > 10 6F 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020BEC1168E0, 16 bytes long.
Data: < n > E8 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020BEC115F80, 16 bytes long.
Data: < n > C0 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020BEC1160C0, 16 bytes long.
Data: < n > 98 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020BEC116CA0, 16 bytes long.
Data: <pn > 70 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020BEC1164D0, 16 bytes long.
Data: < Y > B0 59 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020BEC1159B0, 40 bytes long.
Data: < d > D0 64 11 EC 0B 02 00 00 20 FC 0F EC 0B 02 00 00
{257} normal block at 0x0000020BEC1162F0, 16 bytes long.
Data: <Pn > 50 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020BEC116930, 16 bytes long.
Data: <(n > 28 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020BEC111FB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000020BEC115F30, 16 bytes long.
Data: < n > 00 6E 11 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000020BEC116E00, 992 bytes long.
Data: <0_ > 30 5F 11 EC 0B 02 00 00 B0 1F 11 EC 0B 02 00 00
{89} normal block at 0x0000020BEC111E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000020BEC10E7D0, 16 bytes long.
Data: < > 00 0D 10 EC 0B 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000020BEC100D00, 40 bytes long.
Data: < > D0 E7 10 EC 0B 02 00 00 90 1E 11 EC 0B 02 00 00
{66} normal block at 0x0000020BEC10E5F0, 16 bytes long.
Data: < > 80 EA DB B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020BEC10DCE0, 16 bytes long.
Data: <@ > 40 E9 DB B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020BEC10DA10, 16 bytes long.
Data: < W > F8 57 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020BEC10E5A0, 16 bytes long.
Data: < W > D8 57 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020BEC10DA60, 16 bytes long.
Data: <P > 50 04 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020BEC10E500, 16 bytes long.
Data: <0 > 30 04 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020BEC10E780, 16 bytes long.
Data: < > E0 02 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020BEC10E6E0, 16 bytes long.
Data: < > 10 04 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020BEC10DE20, 16 bytes long.
Data: <p > 70 04 D8 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000020BEC10E1E0, 16 bytes long.
Data: < > 18 C0 D6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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