Task 38605841
| Name | p38_A27_A18_r0_1-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND5177_0 |
| Workunit | 31559661 |
| Created | 14 Apr 2026, 5:01:44 UTC |
| Sent | 14 Apr 2026, 5:01:47 UTC |
| Report deadline | 19 Apr 2026, 5:01:47 UTC |
| Received | 15 Apr 2026, 8:48:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 550955 |
| Run time | 5 hours 35 min 15 sec |
| CPU time | 5 hours 2 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,247.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 662.52 MB |
| Peak swap size | 9.89 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:44:14 (3852): wrapper (7.9.26016): starting
22:44:14 (3852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
22:44:21 (3852): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:44:21 (3852): 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\1\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\1\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.
06:12:51 (15816): wrapper (7.9.26016): starting
06:12:51 (15816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
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
10:46:56 (15816): C:/Windows/system32/cmd.exe exited; CPU time 13320.187500
10:46:56 (15816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 153728392 bytes.
Dumping objects ->
{1598} normal block at 0x0000012285950390, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1587} normal block at 0x0000012285950320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x0000012285950A20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1565} normal block at 0x0000012285950940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x00000122859508D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1523} normal block at 0x000001228593FF10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x00000122859403D0, 235 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) : {1509} normal block at 0x00000122859554B0, 8 bytes long.
Data: < " > 00 00 F0 85 22 01 00 00
{907} normal block at 0x0000012285954C80, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x0000012285955DC0, 8 bytes long.
Data: < h " > 90 68 95 85 22 01 00 00
{294} normal block at 0x00000122859419C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000012285956310, 16 bytes long.
Data: < g " > 98 67 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000012285955EB0, 16 bytes long.
Data: <pg " > 70 67 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000012285951940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000012285956220, 16 bytes long.
Data: <Hg " > 48 67 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000012285955B90, 16 bytes long.
Data: < g " > 20 67 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000012285955820, 16 bytes long.
Data: < f " > F8 66 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000012285955FF0, 16 bytes long.
Data: < f " > D0 66 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000122859504E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000012285955550, 16 bytes long.
Data: < " > 08 F3 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000122859518E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000012285955C30, 16 bytes long.
Data: < " > E0 F2 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000012285955AA0, 16 bytes long.
Data: < " > B8 F2 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000012285955960, 16 bytes long.
Data: < " > 90 F2 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000122859563B0, 16 bytes long.
Data: <h " > 68 F2 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000122859557D0, 16 bytes long.
Data: <@ " > 40 F2 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000012285956040, 16 bytes long.
Data: < " > 18 F2 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000012285951280, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000122859558C0, 16 bytes long.
Data: < " > F0 F1 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001228593F1F0, 320 bytes long.
Data: < X " " > C0 58 95 85 22 01 00 00 80 12 95 85 22 01 00 00
{273} normal block at 0x0000012285955D20, 16 bytes long.
Data: < f " > B0 66 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000122859555A0, 16 bytes long.
Data: < f " > 88 66 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000012285950F80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000012285955F00, 16 bytes long.
Data: <`f " > 60 66 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000012285950C20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000012285955780, 16 bytes long.
Data: < e " > A8 65 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000012285955CD0, 16 bytes long.
Data: < e " > 80 65 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000012285955D70, 16 bytes long.
Data: <Xe " > 58 65 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000012285955A00, 16 bytes long.
Data: <0e " > 30 65 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000012285955B40, 16 bytes long.
Data: < e " > 08 65 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000012285955A50, 16 bytes long.
Data: < d " > E0 64 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000122859555F0, 16 bytes long.
Data: < " > B0 09 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000122859509B0, 40 bytes long.
Data: < U " " > F0 55 95 85 22 01 00 00 10 FF 93 85 22 01 00 00
{259} normal block at 0x0000012285956180, 16 bytes long.
Data: < d " > C0 64 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000012285956360, 16 bytes long.
Data: < d " > 98 64 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000012285950C80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000012285955E60, 16 bytes long.
Data: <pd " > 70 64 95 85 22 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000012285956470, 992 bytes long.
Data: <`^ " " > 60 5E 95 85 22 01 00 00 80 0C 95 85 22 01 00 00
{91} normal block at 0x0000012285950BC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001228594D740, 16 bytes long.
Data: < " > F0 EE 93 85 22 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001228593EEF0, 40 bytes long.
Data: <@ " " > 40 D7 94 85 22 01 00 00 C0 0B 95 85 22 01 00 00
{68} normal block at 0x000001228594D7E0, 16 bytes long.
Data: < > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001228594D6F0, 16 bytes long.
Data: <@ > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001228594DF10, 16 bytes long.
Data: < W > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001228594D1A0, 16 bytes long.
Data: < W > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001228594DA60, 16 bytes long.
Data: <P > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001228594D790, 16 bytes long.
Data: <0 > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001228594DC40, 16 bytes long.
Data: < > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001228594D970, 16 bytes long.
Data: < > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001228594D2E0, 16 bytes long.
Data: <p > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001228594D6A0, 16 bytes long.
Data: < > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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