Task 38598379
| Name | PTP1B_A19_A07_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND4169_5 |
| Workunit | 31553630 |
| Created | 8 Apr 2026, 9:36:54 UTC |
| Sent | 8 Apr 2026, 9:37:57 UTC |
| Report deadline | 13 Apr 2026, 9:37:57 UTC |
| Received | 8 Apr 2026, 16:10:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651839 |
| Run time | 4 hours 31 min 16 sec |
| CPU time | 4 hours 29 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 521.32 MB |
| Peak swap size | 12.54 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:40:38 (7316): wrapper (7.9.26016): starting
11:40:38 (7316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
11:40:39 (7316): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:39 (7316): 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\4\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\4\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.
13:40:20 (10636): wrapper (7.9.26016): starting
13:40:20 (10636): 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\4\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
18:11:34 (10636): C:/Windows/system32/cmd.exe exited; CPU time 16150.875000
18:11:34 (10636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 206821740 bytes.
Dumping objects ->
{1585} normal block at 0x0000024DB64434B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x0000024DB6442F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x0000024DB6443210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x0000024DB6442F70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x0000024DB6443440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x0000024DB6431F90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1499} normal block at 0x0000024DB6432FC0, 140 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) : {1496} normal block at 0x0000024DB6449470, 8 bytes long.
Data: < A M > 00 00 41 B6 4D 02 00 00
{894} normal block at 0x0000024DB642E890, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x0000024DB6449100, 8 bytes long.
Data: < D M > C0 A1 44 B6 4D 02 00 00
{293} normal block at 0x0000024DB6434C10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000024DB6448F20, 16 bytes long.
Data: < D M > C8 A0 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024DB6449D30, 16 bytes long.
Data: < D M > A0 A0 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024DB6445060, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000024DB6448E80, 16 bytes long.
Data: <x D M > 78 A0 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024DB6449CE0, 16 bytes long.
Data: <P D M > 50 A0 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024DB6449060, 16 bytes long.
Data: <( D M > 28 A0 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024DB6448DE0, 16 bytes long.
Data: < D M > 00 A0 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024DB64431A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000024DB6449240, 16 bytes long.
Data: <( B M > 28 E8 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024DB64447C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000024DB64491A0, 16 bytes long.
Data: < B M > 00 E8 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024DB6449C90, 16 bytes long.
Data: < B M > D8 E7 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024DB6449BF0, 16 bytes long.
Data: < B M > B0 E7 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024DB6449970, 16 bytes long.
Data: < B M > 88 E7 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024DB6449920, 16 bytes long.
Data: <` B M > 60 E7 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024DB64497E0, 16 bytes long.
Data: <8 B M > 38 E7 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024DB64445E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000024DB6449790, 16 bytes long.
Data: < B M > 10 E7 42 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024DB642E710, 320 bytes long.
Data: < D M ED M > 90 97 44 B6 4D 02 00 00 E0 45 44 B6 4D 02 00 00
{272} normal block at 0x0000024DB6449C40, 16 bytes long.
Data: < D M > E0 9F 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024DB6449B00, 16 bytes long.
Data: < D M > B8 9F 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024DB6444D00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000024DB6449010, 16 bytes long.
Data: < D M > 90 9F 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024DB64449A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000024DB6449A10, 16 bytes long.
Data: < D M > D8 9E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024DB64490B0, 16 bytes long.
Data: < D M > B0 9E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024DB6449BA0, 16 bytes long.
Data: < D M > 88 9E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024DB64492E0, 16 bytes long.
Data: <` D M > 60 9E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024DB6449740, 16 bytes long.
Data: <8 D M > 38 9E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024DB64495B0, 16 bytes long.
Data: < D M > 10 9E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024DB64496F0, 16 bytes long.
Data: < .D M > 90 2E 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024DB6442E90, 40 bytes long.
Data: < D M C M > F0 96 44 B6 4D 02 00 00 90 1F 43 B6 4D 02 00 00
{258} normal block at 0x0000024DB6448FC0, 16 bytes long.
Data: < D M > F0 9D 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024DB6448ED0, 16 bytes long.
Data: < D M > C8 9D 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024DB6444E80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000024DB64496A0, 16 bytes long.
Data: < D M > A0 9D 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024DB6449DA0, 992 bytes long.
Data: < D M ND M > A0 96 44 B6 4D 02 00 00 80 4E 44 B6 4D 02 00 00
{90} normal block at 0x0000024DB6444FA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000024DB6441530, 16 bytes long.
Data: <01D M > 30 31 44 B6 4D 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000024DB6443130, 40 bytes long.
Data: <0 D M OD M > 30 15 44 B6 4D 02 00 00 A0 4F 44 B6 4D 02 00 00
{67} normal block at 0x0000024DB64418A0, 16 bytes long.
Data: < > 80 EA E1 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024DB6441620, 16 bytes long.
Data: <@ > 40 E9 E1 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024DB6440C20, 16 bytes long.
Data: < W > F8 57 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024DB64418F0, 16 bytes long.
Data: < W > D8 57 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024DB6441350, 16 bytes long.
Data: <P > 50 04 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024DB6441260, 16 bytes long.
Data: <0 > 30 04 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024DB6441850, 16 bytes long.
Data: < > E0 02 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024DB6441A30, 16 bytes long.
Data: < > 10 04 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024DB64413A0, 16 bytes long.
Data: <p > 70 04 DE 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024DB6441A80, 16 bytes long.
Data: < > 18 C0 DC 97 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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