Task 38619625
| Name | tnks2_A11_A24_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND9673_0 |
| Workunit | 31570961 |
| Created | 19 Apr 2026, 0:03:02 UTC |
| Sent | 19 Apr 2026, 0:03:03 UTC |
| Report deadline | 24 Apr 2026, 0:03:03 UTC |
| Received | 20 Apr 2026, 11:25:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 6 hours 5 min 36 sec |
| CPU time | 5 hours 49 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 576.58 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:41:56 (26296): wrapper (7.9.26016): starting
00:41:56 (26296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A24_0.pdb
QB_A11_A24_0.xml
QB_A11_A24.inpcrd
QB_A11_A24_input.yaml
QB_A11_A24.pdb
QB_A11_A24.prmtop
QB_A11_A24_sys.xml
run.bat
run.sh
00:41:57 (26296): Library/usr/bin/tar.exe exited; CPU time 0.046875
00:41:57 (26296): 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\5\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\5\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.
tar: run.log: file changed as we read it
06:46:41 (26296): C:/Windows/system32/cmd.exe exited; CPU time 20947.812500
06:46:41 (26296): 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: 388374091 bytes.
Dumping objects ->
{3835723} normal block at 0x0000021398637830, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835712} normal block at 0x0000021398637C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835701} normal block at 0x0000021398637D70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835690} normal block at 0x00000213986378A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835679} normal block at 0x0000021398637910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835648} normal block at 0x0000021398643E40, 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) : {3835635} normal block at 0x00000213964DDA80, 8 bytes long.
Data: < I > 00 00 49 96 13 02 00 00
{3834081} normal block at 0x00000213964DD8F0, 8 bytes long.
Data: < L > 10 D9 4C 96 13 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000213964D0D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000213964D2480, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x00000213964E5FA0, 16 bytes long.
Data: <xiN > 78 69 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000213964E5910, 16 bytes long.
Data: <PiN > 50 69 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000213964E0290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x00000213964E5BE0, 16 bytes long.
Data: <(iN > 28 69 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000213964E62C0, 16 bytes long.
Data: < iN > 00 69 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000213964E58C0, 16 bytes long.
Data: < hN > D8 68 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000213964E5820, 16 bytes long.
Data: < hN > B0 68 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000213964E3A40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x00000213964E5AA0, 16 bytes long.
Data: < L > A8 B6 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000213964DF9F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x00000213964E5FF0, 16 bytes long.
Data: < L > 80 B6 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000213964E6270, 16 bytes long.
Data: <X L > 58 B6 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000213964E5EB0, 16 bytes long.
Data: <0 L > 30 B6 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000213964E57D0, 16 bytes long.
Data: < L > 08 B6 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000213964E5780, 16 bytes long.
Data: < L > E0 B5 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000213964E5CD0, 16 bytes long.
Data: < L > B8 B5 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000213964DFF90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x00000213964E64A0, 16 bytes long.
Data: < L > 90 B5 4C 96 13 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000213964CB590, 320 bytes long.
Data: < dN M > A0 64 4E 96 13 02 00 00 90 FF 4D 96 13 02 00 00
{282} normal block at 0x00000213964E6220, 16 bytes long.
Data: < hN > 90 68 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000213964E56E0, 16 bytes long.
Data: <hhN > 68 68 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000213964E0410, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x00000213964E5730, 16 bytes long.
Data: <@hN > 40 68 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000213964DFE10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x00000213964E61D0, 16 bytes long.
Data: < gN > 88 67 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000213964E5690, 16 bytes long.
Data: <`gN > 60 67 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000213964E5C80, 16 bytes long.
Data: <8gN > 38 67 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000213964E5F50, 16 bytes long.
Data: < gN > 10 67 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000213964E5A00, 16 bytes long.
Data: < fN > E8 66 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000213964E6450, 16 bytes long.
Data: < fN > C0 66 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000213964E6180, 16 bytes long.
Data: < >N > A0 3E 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000213964E3EA0, 40 bytes long.
Data: < aN @>d > 80 61 4E 96 13 02 00 00 40 3E 64 98 13 02 00 00
{268} normal block at 0x00000213964E5A50, 16 bytes long.
Data: < fN > A0 66 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000213964E5E60, 16 bytes long.
Data: <xfN > 78 66 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000213964E00B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x00000213964E5B90, 16 bytes long.
Data: <PfN > 50 66 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000213964E6650, 992 bytes long.
Data: < [N N > 90 5B 4E 96 13 02 00 00 B0 00 4E 96 13 02 00 00
{100} normal block at 0x00000213964DF810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x00000213964DD7B0, 16 bytes long.
Data: < ?N > 10 3F 4E 96 13 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x00000213964E3F10, 40 bytes long.
Data: < M M > B0 D7 4D 96 13 02 00 00 10 F8 4D 96 13 02 00 00
{75} normal block at 0x00000213964DE200, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000213964DE2F0, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000213964DE2A0, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000213964DDA30, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000213964DD530, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000213964DDC60, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000213964DD620, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000213964DDAD0, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000213964DD440, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000213964DDC10, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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