Task 38613208
| Name | MCL1_A19_A23_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND4306_0 |
| Workunit | 31565727 |
| Created | 16 Apr 2026, 17:06:38 UTC |
| Sent | 16 Apr 2026, 17:06:43 UTC |
| Report deadline | 21 Apr 2026, 17:06:43 UTC |
| Received | 17 Apr 2026, 3:38:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 410651 |
| Run time | 7 hours 31 min 56 sec |
| CPU time | 6 hours 54 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,933.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 426.73 MB |
| Peak swap size | 2.62 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:23:34 (5836): wrapper (7.9.26016): starting
03:23:34 (5836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
03:23:36 (5836): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:23:36 (5836): 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 'E:\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 'E:\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.
07:01:57 (12724): wrapper (7.9.26016): starting
07:01:57 (12724): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ E:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
12:38:13 (12724): C:/Windows/system32/cmd.exe exited; CPU time 18817.781250
12:38:13 (12724): 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: 307894414 bytes.
Dumping objects ->
{1538} normal block at 0x000001EE4A7B07F0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x000001EE4A7B04E0, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x000001EE4A7B0860, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1505} normal block at 0x000001EE4A7B0550, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1494} normal block at 0x000001EE4A7B0B70, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1463} normal block at 0x000001EE4A7968E0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1450} normal block at 0x000001EE4A7B6B90, 8 bytes long.
Data: < L > 00 00 07 4C EE 01 00 00
{309} normal block at 0x000001EE4A7B6AF0, 8 bytes long.
Data: <0v{J > 30 76 7B 4A EE 01 00 00
{300} normal block at 0x000001EE4A7B0070, 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 0x000001EE4A7B6EB0, 16 bytes long.
Data: <8u{J > 38 75 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EE4A7B6370, 16 bytes long.
Data: < u{J > 10 75 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EE4A7ADED0, 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 0x000001EE4A7B6E60, 16 bytes long.
Data: < t{J > E8 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EE4A7B6DC0, 16 bytes long.
Data: < t{J > C0 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EE4A7B6A00, 16 bytes long.
Data: < t{J > 98 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EE4A7B6D70, 16 bytes long.
Data: <pt{J > 70 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EE4A7B09B0, 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 0x000001EE4A7B6FF0, 16 bytes long.
Data: < {J > 08 00 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EE4A7ADDB0, 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 0x000001EE4A7B6B40, 16 bytes long.
Data: < zJ > E0 FF 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EE4A7B69B0, 16 bytes long.
Data: < zJ > B8 FF 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EE4A7B6CD0, 16 bytes long.
Data: < zJ > 90 FF 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EE4A7B6960, 16 bytes long.
Data: <h zJ > 68 FF 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EE4A7B6A50, 16 bytes long.
Data: <@ zJ > 40 FF 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EE4A7B6D20, 16 bytes long.
Data: < zJ > 18 FF 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EE4A7ADD50, 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 0x000001EE4A7B6230, 16 bytes long.
Data: < zJ > F0 FE 7A 4A EE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EE4A7AFEF0, 320 bytes long.
Data: <0b{J P zJ > 30 62 7B 4A EE 01 00 00 50 DD 7A 4A EE 01 00 00
{279} normal block at 0x000001EE4A7B6FA0, 16 bytes long.
Data: <Pt{J > 50 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EE4A7B6640, 16 bytes long.
Data: <(t{J > 28 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EE4A7ADC90, 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 0x000001EE4A7B6C80, 16 bytes long.
Data: < t{J > 00 74 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EE4A7ADF90, 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 0x000001EE4A7B6AA0, 16 bytes long.
Data: <Hs{J > 48 73 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EE4A7B60A0, 16 bytes long.
Data: < s{J > 20 73 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EE4A7B6910, 16 bytes long.
Data: < r{J > F8 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EE4A7B6C30, 16 bytes long.
Data: < r{J > D0 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EE4A7B6190, 16 bytes long.
Data: < r{J > A8 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EE4A7B68C0, 16 bytes long.
Data: < r{J > 80 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EE4A7B65F0, 16 bytes long.
Data: <p {J > 70 04 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EE4A7B0470, 40 bytes long.
Data: < e{J hyJ > F0 65 7B 4A EE 01 00 00 E0 68 79 4A EE 01 00 00
{265} normal block at 0x000001EE4A7B6F50, 16 bytes long.
Data: <`r{J > 60 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EE4A7B6870, 16 bytes long.
Data: <8r{J > 38 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EE4A7AE890, 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 0x000001EE4A7B6BE0, 16 bytes long.
Data: < r{J > 10 72 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EE4A7B7210, 992 bytes long.
Data: < k{J zJ > E0 6B 7B 4A EE 01 00 00 90 E8 7A 4A EE 01 00 00
{97} normal block at 0x000001EE4A7ADCF0, 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 0x000001EE4A7A9CD0, 16 bytes long.
Data: < {J > A0 06 7B 4A EE 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001EE4A7B06A0, 40 bytes long.
Data: < zJ zJ > D0 9C 7A 4A EE 01 00 00 F0 DC 7A 4A EE 01 00 00
{72} normal block at 0x000001EE4A7A8F10, 16 bytes long.
Data: < W > 80 EA 57 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EE4A7A98C0, 16 bytes long.
Data: <@ W > 40 E9 57 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EE4A7A9140, 16 bytes long.
Data: < WT > F8 57 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EE4A7A9A00, 16 bytes long.
Data: < WT > D8 57 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EE4A7A9960, 16 bytes long.
Data: <P T > 50 04 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EE4A7A9820, 16 bytes long.
Data: <0 T > 30 04 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EE4A7A9B90, 16 bytes long.
Data: < T > E0 02 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EE4A7A90F0, 16 bytes long.
Data: < T > 10 04 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EE4A7A8DD0, 16 bytes long.
Data: <p T > 70 04 54 0E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EE4A7A8D80, 16 bytes long.
Data: < R > 18 C0 52 0E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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