Task 38608586
| Name | PTP1B_A12_A05_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND3669_0 |
| Workunit | 31561851 |
| Created | 14 Apr 2026, 17:05:26 UTC |
| Sent | 14 Apr 2026, 17:05:36 UTC |
| Report deadline | 19 Apr 2026, 17:05:36 UTC |
| Received | 15 Apr 2026, 14:22:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 3 hours 29 min 33 sec |
| CPU time | 3 hours 29 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.59 MB |
| Peak swap size | 9.79 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:01:47 (15280): wrapper (7.9.26016): starting
03:01:47 (15280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
03:01:48 (15280): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:01:48 (15280): 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.
14:38:46 (24124): wrapper (7.9.26016): starting
14:38:46 (24124): 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\0\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
16:22:32 (24124): C:/Windows/system32/cmd.exe exited; CPU time 6333.765625
16:22:32 (24124): 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: 94329064 bytes.
Dumping objects ->
{1873} normal block at 0x000001B665FB7560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1862} normal block at 0x000001B665FB7480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x000001B665FB7410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1840} normal block at 0x000001B665FB7790, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x000001B665FB73A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1798} normal block at 0x000001B665F9C210, 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) : {1785} normal block at 0x000001B665FB81F0, 8 bytes long.
Data: < 9f > 00 00 39 66 B6 01 00 00
{309} normal block at 0x000001B665FB88D0, 8 bytes long.
Data: <p e > 70 92 FB 65 B6 01 00 00
{300} normal block at 0x000001B665FA2330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001B665FB8470, 16 bytes long.
Data: <x e > 78 91 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B665FB86F0, 16 bytes long.
Data: <P e > 50 91 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B665FB2230, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001B665FB81A0, 16 bytes long.
Data: <( e > 28 91 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B665FB86A0, 16 bytes long.
Data: < e > 00 91 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B665FB7C50, 16 bytes long.
Data: < e > D8 90 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B665FB8150, 16 bytes long.
Data: < e > B0 90 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B665FB7AA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001B665FB8560, 16 bytes long.
Data: <H e > 48 11 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B665FB2290, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001B665FB8100, 16 bytes long.
Data: < e > 20 11 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B665FB7F20, 16 bytes long.
Data: < e > F8 10 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B665FB89C0, 16 bytes long.
Data: < e > D0 10 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B665FB7ED0, 16 bytes long.
Data: < e > A8 10 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B665FB8790, 16 bytes long.
Data: < e > 80 10 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B665FB7FC0, 16 bytes long.
Data: <X e > 58 10 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B665FB1750, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001B665FB7F70, 16 bytes long.
Data: <0 e > 30 10 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B665FB1030, 320 bytes long.
Data: <p e P e > 70 7F FB 65 B6 01 00 00 50 17 FB 65 B6 01 00 00
{279} normal block at 0x000001B665FB80B0, 16 bytes long.
Data: < e > 90 90 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B665FB7E80, 16 bytes long.
Data: <h e > 68 90 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B665FB1E10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001B665FB85B0, 16 bytes long.
Data: <@ e > 40 90 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B665FB21D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001B665FB7C00, 16 bytes long.
Data: < e > 88 8F FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B665FB8380, 16 bytes long.
Data: <` e > 60 8F FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B665FB8010, 16 bytes long.
Data: <8 e > 38 8F FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B665FB84C0, 16 bytes long.
Data: < e > 10 8F FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B665FB7BB0, 16 bytes long.
Data: < e > E8 8E FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B665FB7CF0, 16 bytes long.
Data: < e > C0 8E FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B665FB8060, 16 bytes long.
Data: < x e > E0 78 FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B665FB78E0, 40 bytes long.
Data: <` e e > 60 80 FB 65 B6 01 00 00 10 C2 F9 65 B6 01 00 00
{265} normal block at 0x000001B665FB82E0, 16 bytes long.
Data: < e > A0 8E FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B665FB8B00, 16 bytes long.
Data: <x e > 78 8E FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B665FB1A50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001B665FB7E30, 16 bytes long.
Data: <P e > 50 8E FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B665FB8E50, 992 bytes long.
Data: <0~ e P e > 30 7E FB 65 B6 01 00 00 50 1A FB 65 B6 01 00 00
{97} normal block at 0x000001B665FB1990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001B665FAE490, 16 bytes long.
Data: <0z e > 30 7A FB 65 B6 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001B665FB7A30, 40 bytes long.
Data: < e e > 90 E4 FA 65 B6 01 00 00 90 19 FB 65 B6 01 00 00
{74} normal block at 0x000001B665FAD950, 16 bytes long.
Data: < `C > 80 EA 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B665FAE620, 16 bytes long.
Data: <@ `C > 40 E9 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B665FAE1C0, 16 bytes long.
Data: < W]C > F8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B665FADD60, 16 bytes long.
Data: < W]C > D8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B665FAE2B0, 16 bytes long.
Data: <P ]C > 50 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B665FAE5D0, 16 bytes long.
Data: <0 ]C > 30 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B665FAE800, 16 bytes long.
Data: < ]C > E0 02 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B665FAE7B0, 16 bytes long.
Data: < ]C > 10 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B665FAE3A0, 16 bytes long.
Data: <p ]C > 70 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B665FAE260, 16 bytes long.
Data: < [C > 18 C0 5B 43 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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