Task 38611238
| Name | BACE_A18_A34_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND7619_0 |
| Workunit | 31564006 |
| Created | 15 Apr 2026, 17:32:20 UTC |
| Sent | 15 Apr 2026, 17:32:23 UTC |
| Report deadline | 20 Apr 2026, 17:32:23 UTC |
| Received | 16 Apr 2026, 12:21:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605003 |
| Run time | 4 hours 58 min 55 sec |
| CPU time | 4 hours 58 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,489.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 680.96 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:51:40 (32996): wrapper (7.9.26016): starting
08:51:40 (32996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A34_0.pdb
QB_A18_A34_0.xml
QB_A18_A34.inpcrd
QB_A18_A34_input.yaml
QB_A18_A34.pdb
QB_A18_A34.prmtop
QB_A18_A34_sys.xml
run.bat
run.sh
08:51:41 (32996): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:51:41 (32996): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:20:28 (32996): C:/Windows/system32/cmd.exe exited; CPU time 17935.906250
14:20:28 (32996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 598268601 bytes.
Dumping objects ->
{3835647} normal block at 0x0000024CE2E44A20, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835636} normal block at 0x0000024CE4C26C70, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835625} normal block at 0x0000024CE4C26B50, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835614} normal block at 0x0000024CE4C26C10, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835603} normal block at 0x0000024CE4C26D90, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835572} normal block at 0x0000024CE2E44780, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835561} normal block at 0x0000024CE2EA9710, 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) : {3835558} normal block at 0x0000024CE2E3DB60, 8 bytes long.
Data: < ÏäL > 00 00 CF E4 4C 02 00 00
{3834731} normal block at 0x0000024CE2EAA0D0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x0000024CE2E3DC50, 8 bytes long.
Data: <p×ââL > 70 D7 E2 E2 4C 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024CE2E311A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000024CE2E32310, 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 0x0000024CE2E45B60, 16 bytes long.
Data: <xfäâL > 78 66 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000024CE2E45B10, 16 bytes long.
Data: <PfäâL > 50 66 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024CE2E40980, 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 0x0000024CE2E454D0, 16 bytes long.
Data: <(fäâL > 28 66 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024CE2E45C50, 16 bytes long.
Data: < fäâL > 00 66 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024CE2E45660, 16 bytes long.
Data: <ØeäâL > D8 65 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024CE2E45430, 16 bytes long.
Data: <°eäâL > B0 65 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024CE2E44A90, 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 0x0000024CE2E45F20, 16 bytes long.
Data: <ÈòââL > C8 F2 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024CE2E415E0, 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 0x0000024CE2E45570, 16 bytes long.
Data: < òââL > A0 F2 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024CE2E45390, 16 bytes long.
Data: <xòââL > 78 F2 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024CE2E461F0, 16 bytes long.
Data: <PòââL > 50 F2 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024CE2E462E0, 16 bytes long.
Data: <(òââL > 28 F2 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024CE2E456B0, 16 bytes long.
Data: < òââL > 00 F2 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024CE2E45980, 16 bytes long.
Data: <ØñââL > D8 F1 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024CE2E40AA0, 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 0x0000024CE2E453E0, 16 bytes long.
Data: <°ñââL > B0 F1 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024CE2E2F1B0, 320 bytes long.
Data: <àSäâL   äâL > E0 53 E4 E2 4C 02 00 00 A0 0A E4 E2 4C 02 00 00
{279} normal block at 0x0000024CE2E457A0, 16 bytes long.
Data: < eäâL > 90 65 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024CE2E45A70, 16 bytes long.
Data: <heäâL > 68 65 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024CE2E413A0, 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 0x0000024CE2E46290, 16 bytes long.
Data: <@eäâL > 40 65 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024CE2E40F20, 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 0x0000024CE2E45C00, 16 bytes long.
Data: < däâL > 88 64 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024CE2E45D90, 16 bytes long.
Data: <`däâL > 60 64 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024CE2E45840, 16 bytes long.
Data: <8däâL > 38 64 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024CE2E45ED0, 16 bytes long.
Data: < däâL > 10 64 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024CE2E45D40, 16 bytes long.
Data: <ècäâL > E8 63 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024CE2E45AC0, 16 bytes long.
Data: <ÀcäâL > C0 63 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024CE2E45520, 16 bytes long.
Data: <pKäâL > 70 4B E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024CE2E44B70, 40 bytes long.
Data: < UäâL GäâL > 20 55 E4 E2 4C 02 00 00 80 47 E4 E2 4C 02 00 00
{265} normal block at 0x0000024CE2E46150, 16 bytes long.
Data: < cäâL > A0 63 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024CE2E459D0, 16 bytes long.
Data: <xcäâL > 78 63 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024CE2E410A0, 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 0x0000024CE2E45480, 16 bytes long.
Data: <PcäâL > 50 63 E4 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024CE2E46350, 992 bytes long.
Data: < TäâL   äâL > 80 54 E4 E2 4C 02 00 00 A0 10 E4 E2 4C 02 00 00
{97} normal block at 0x0000024CE2E40B00, 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 0x0000024CE2E3D390, 16 bytes long.
Data: < ÁââL > 80 C1 E2 E2 4C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000024CE2E2C180, 40 bytes long.
Data: < ÓãâL äâL > 90 D3 E3 E2 4C 02 00 00 00 0B E4 E2 4C 02 00 00
{74} normal block at 0x0000024CE2E3D7F0, 16 bytes long.
Data: < êÞ=÷ > 80 EA DE 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000024CE2E3D3E0, 16 bytes long.
Data: <@éÞ=÷ > 40 E9 DE 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000024CE2E3CFD0, 16 bytes long.
Data: <øWÛ=÷ > F8 57 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024CE2E3DA70, 16 bytes long.
Data: <ØWÛ=÷ > D8 57 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024CE2E3D660, 16 bytes long.
Data: <P Û=÷ > 50 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024CE2E3D930, 16 bytes long.
Data: <0 Û=÷ > 30 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024CE2E3CF80, 16 bytes long.
Data: <à Û=÷ > E0 02 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024CE2E3D2A0, 16 bytes long.
Data: < Û=÷ > 10 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024CE2E3D160, 16 bytes long.
Data: <p Û=÷ > 70 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024CE2E3D200, 16 bytes long.
Data: < ÀÙ=÷ > 18 C0 D9 3D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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