Task 38607212
| Name | tnks2_A12_A06_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND7468_1 |
| Workunit | 31560684 |
| Created | 14 Apr 2026, 8:49:39 UTC |
| Sent | 14 Apr 2026, 9:00:59 UTC |
| Report deadline | 19 Apr 2026, 9:00:59 UTC |
| Received | 15 Apr 2026, 7:54:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651090 |
| Run time | 3 hours 26 min 49 sec |
| CPU time | 3 hours 26 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,343.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 581.63 MB |
| Peak swap size | 24.63 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:58:52 (29108): wrapper (7.9.26016): starting
19:58:52 (29108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A06_0.pdb
QB_A12_A06_0.xml
QB_A12_A06.inpcrd
QB_A12_A06_input.yaml
QB_A12_A06.pdb
QB_A12_A06.prmtop
QB_A12_A06_sys.xml
run.bat
run.sh
19:58:53 (29108): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:58:53 (29108): 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\2\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\2\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.
07:27:14 (27076): wrapper (7.9.26016): starting
07:27:14 (27076): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:52:30 (27076): C:/Windows/system32/cmd.exe exited; CPU time 9281.328125
09:52:30 (27076): 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: 177392456 bytes.
Dumping objects ->
{1575} normal block at 0x000001A213F44C40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001A213F44A80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x000001A213F44A10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x000001A213F44B60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001A213F450A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x000001A213F2F500, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x000001A213F2E750, 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) : {1486} normal block at 0x000001A213F45E90, 8 bytes long.
Data: < O > 00 00 4F 14 A2 01 00 00
{889} normal block at 0x000001A213F2D4C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001A213F46020, 8 bytes long.
Data: <0l > 30 6C F4 13 A2 01 00 00
{302} normal block at 0x000001A213F32980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001A213F45FD0, 16 bytes long.
Data: <8k > 38 6B F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A213F45DF0, 16 bytes long.
Data: < k > 10 6B F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A213F40400, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001A213F45AD0, 16 bytes long.
Data: < j > E8 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A213F45C10, 16 bytes long.
Data: < j > C0 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A213F463E0, 16 bytes long.
Data: < j > 98 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A213F45D50, 16 bytes long.
Data: <pj > 70 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A213F45110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001A213F45A80, 16 bytes long.
Data: <x > 78 00 F3 13 A2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A213F3F920, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001A213F45990, 16 bytes long.
Data: <P > 50 00 F3 13 A2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A213F46520, 16 bytes long.
Data: <( > 28 00 F3 13 A2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A213F45F80, 16 bytes long.
Data: < > 00 00 F3 13 A2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A213F46250, 16 bytes long.
Data: < > D8 FF F2 13 A2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A213F45EE0, 16 bytes long.
Data: < > B0 FF F2 13 A2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A213F464D0, 16 bytes long.
Data: < > 88 FF F2 13 A2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A213F402E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001A213F459E0, 16 bytes long.
Data: <` > 60 FF F2 13 A2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A213F2FF60, 320 bytes long.
Data: < Y > E0 59 F4 13 A2 01 00 00 E0 02 F4 13 A2 01 00 00
{281} normal block at 0x000001A213F45940, 16 bytes long.
Data: <Pj > 50 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A213F46480, 16 bytes long.
Data: <(j > 28 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A213F3FBC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001A213F45B70, 16 bytes long.
Data: < j > 00 6A F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A213F3FC80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001A213F46200, 16 bytes long.
Data: <Hi > 48 69 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A213F46430, 16 bytes long.
Data: < i > 20 69 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A213F46390, 16 bytes long.
Data: < h > F8 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A213F45F30, 16 bytes long.
Data: < h > D0 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A213F461B0, 16 bytes long.
Data: < h > A8 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A213F46610, 16 bytes long.
Data: < h > 80 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A213F45E40, 16 bytes long.
Data: <0P > 30 50 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A213F45030, 40 bytes long.
Data: <@^ > 40 5E F4 13 A2 01 00 00 00 F5 F2 13 A2 01 00 00
{267} normal block at 0x000001A213F462F0, 16 bytes long.
Data: <`h > 60 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A213F462A0, 16 bytes long.
Data: <8h > 38 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A213F3FA40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001A213F46340, 16 bytes long.
Data: < h > 10 68 F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A213F46810, 992 bytes long.
Data: <@c @ > 40 63 F4 13 A2 01 00 00 40 FA F3 13 A2 01 00 00
{99} normal block at 0x000001A213F3F680, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001A213F3D9B0, 16 bytes long.
Data: <pN > 70 4E F4 13 A2 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001A213F44E70, 40 bytes long.
Data: < > B0 D9 F3 13 A2 01 00 00 80 F6 F3 13 A2 01 00 00
{76} normal block at 0x000001A213F3D500, 16 bytes long.
Data: < d > 80 EA 64 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A213F3D870, 16 bytes long.
Data: <@ d > 40 E9 64 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A213F3D320, 16 bytes long.
Data: < Wa > F8 57 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A213F3D820, 16 bytes long.
Data: < Wa > D8 57 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A213F3DAF0, 16 bytes long.
Data: <P a > 50 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A213F3D960, 16 bytes long.
Data: <0 a > 30 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A213F3DE10, 16 bytes long.
Data: < a > E0 02 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A213F3DEB0, 16 bytes long.
Data: < a > 10 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A213F3D460, 16 bytes long.
Data: <p a > 70 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A213F3E130, 16 bytes long.
Data: < _ > 18 C0 5F B0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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