Task 38604818
| Name | p38_A07_A23_r0_3-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND3021_0 |
| Workunit | 31558888 |
| Created | 13 Apr 2026, 1:00:49 UTC |
| Sent | 13 Apr 2026, 1:00:54 UTC |
| Report deadline | 18 Apr 2026, 1:00:54 UTC |
| Received | 15 Apr 2026, 10:19:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650214 |
| Run time | 7 hours 4 min 28 sec |
| CPU time | 7 hours 4 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,772.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.38 MB |
| Peak swap size | 11.49 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:32:41 (13976): wrapper (7.9.26016): starting
15:32:41 (13976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
15:32:44 (13976): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:32:44 (13976): 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\33\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\33\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) : {3835208} normal block at 0x00000209159168B0, 8 bytes long.
Data: < 7 > 00 00 37 17 09 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000020917661E20, 1080 bytes long.
Data: < t > B8 0B 00 00 CD CD CD CD 74 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000209159210F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:28:56 (16876): wrapper (7.9.26016): starting
17:28:56 (16876): 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\33\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1560} normal block at 0x000002369E9F2630, 8 bytes long.
Data: < 6 > 00 00 94 9E 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002369E9F3820, 1080 bytes long.
Data: < H > C0 19 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
05:29:21 (4208): wrapper (7.9.26016): starting
05:29:21 (4208): 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\33\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
12:19:11 (4208): C:/Windows/system32/cmd.exe exited; CPU time 25467.328125
12:19:11 (4208): 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: 416175739 bytes.
Dumping objects ->
{1649} normal block at 0x000001D23C46B530, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1638} normal block at 0x000001D23C46B220, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1627} normal block at 0x000001D23C46B680, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1616} normal block at 0x000001D23C46B760, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1605} normal block at 0x000001D23C46B6F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1574} normal block at 0x000001D23C46C4B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000001D23C46C400, 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) : {1560} normal block at 0x000001D23C4726D0, 8 bytes long.
Data: < = > 00 00 DC 3D D2 01 00 00
{922} normal block at 0x000001D23C46C350, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x000001D23C472D60, 8 bytes long.
Data: < 8G< > 20 38 47 3C D2 01 00 00
{290} normal block at 0x000001D23C45ADD0, 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 0x000001D23C472770, 16 bytes long.
Data: <(7G< > 28 37 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D23C472270, 16 bytes long.
Data: < 7G< > 00 37 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D23C46D360, 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 0x000001D23C472C20, 16 bytes long.
Data: < 6G< > D8 36 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D23C472630, 16 bytes long.
Data: < 6G< > B0 36 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D23C472720, 16 bytes long.
Data: < 6G< > 88 36 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D23C472A90, 16 bytes long.
Data: <`6G< > 60 36 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D23C46B5A0, 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 0x000001D23C4721D0, 16 bytes long.
Data: < F< > E8 C2 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D23C46C5E0, 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 0x000001D23C472180, 16 bytes long.
Data: < F< > C0 C2 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D23C4720E0, 16 bytes long.
Data: < F< > 98 C2 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D23C472BD0, 16 bytes long.
Data: <p F< > 70 C2 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D23C472860, 16 bytes long.
Data: <H F< > 48 C2 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D23C4725E0, 16 bytes long.
Data: < F< > 20 C2 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D23C4722C0, 16 bytes long.
Data: < F< > F8 C1 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D23C46C640, 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 0x000001D23C472EA0, 16 bytes long.
Data: < F< > D0 C1 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D23C46C1D0, 320 bytes long.
Data: < .G< @ F< > A0 2E 47 3C D2 01 00 00 40 C6 46 3C D2 01 00 00
{269} normal block at 0x000001D23C4724A0, 16 bytes long.
Data: <@6G< > 40 36 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D23C472450, 16 bytes long.
Data: < 6G< > 18 36 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D23C46D4E0, 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 0x000001D23C472B80, 16 bytes long.
Data: < 5G< > F0 35 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D23C46CDC0, 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 0x000001D23C4727C0, 16 bytes long.
Data: <85G< > 38 35 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D23C472810, 16 bytes long.
Data: < 5G< > 10 35 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D23C472AE0, 16 bytes long.
Data: < 4G< > E8 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D23C472A40, 16 bytes long.
Data: < 4G< > C0 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D23C472590, 16 bytes long.
Data: < 4G< > 98 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D23C472540, 16 bytes long.
Data: <p4G< > 70 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D23C472D10, 16 bytes long.
Data: < F< > B0 B1 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D23C46B1B0, 40 bytes long.
Data: < -G< F< > 10 2D 47 3C D2 01 00 00 B0 C4 46 3C D2 01 00 00
{255} normal block at 0x000001D23C472CC0, 16 bytes long.
Data: <P4G< > 50 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D23C4724F0, 16 bytes long.
Data: <(4G< > 28 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001D23C46D3C0, 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 0x000001D23C472090, 16 bytes long.
Data: < 4G< > 00 34 47 3C D2 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001D23C473400, 992 bytes long.
Data: < G< F< > 90 20 47 3C D2 01 00 00 C0 D3 46 3C D2 01 00 00
{87} normal block at 0x000001D23C46CB80, 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 0x000001D23C466DB0, 16 bytes long.
Data: <` F< > 60 B0 46 3C D2 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001D23C46B060, 40 bytes long.
Data: < mF< F< > B0 6D 46 3C D2 01 00 00 80 CB 46 3C D2 01 00 00
{64} normal block at 0x000001D23C466C20, 16 bytes long.
Data: < j > 80 EA 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D23C4665E0, 16 bytes long.
Data: <@ j > 40 E9 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D23C466590, 16 bytes long.
Data: < W j > F8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D23C4666D0, 16 bytes long.
Data: < W j > D8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D23C4669A0, 16 bytes long.
Data: <P j > 50 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D23C466B80, 16 bytes long.
Data: <0 j > 30 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D23C466310, 16 bytes long.
Data: < j > E0 02 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D23C466FE0, 16 bytes long.
Data: < j > 10 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001D23C467120, 16 bytes long.
Data: <p j > 70 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001D23C4662C0, 16 bytes long.
Data: < j > 18 C0 90 6A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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