Task 38611536
| Name | CDK2_A05_A14_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND2549_0 |
| Workunit | 31564259 |
| Created | 15 Apr 2026, 20:40:33 UTC |
| Sent | 15 Apr 2026, 20:40:36 UTC |
| Report deadline | 20 Apr 2026, 20:40:36 UTC |
| Received | 17 Apr 2026, 16:36:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649326 |
| Run time | 3 hours 5 min 34 sec |
| CPU time | 2 hours 49 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,986.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 820.39 MB |
| Peak swap size | 4.32 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:43:49 (29756): wrapper (7.9.26016): starting
21:43:49 (29756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
21:43:50 (29756): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:43:50 (29756): 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.
18:09:11 (12844): wrapper (7.9.26016): starting
18:09:11 (12844): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
16:52:54 (23440): wrapper (7.9.26016): starting
16:52:54 (23440): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
17:35:56 (23440): C:/Windows/system32/cmd.exe exited; CPU time 2322.390625
17:35:56 (23440): 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: 49386164 bytes.
Dumping objects ->
{1870} normal block at 0x000002E8CEEC17D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1859} normal block at 0x000002E8CEEC1990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1848} normal block at 0x000002E8CEEC1BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1837} normal block at 0x000002E8CEEC1920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1826} normal block at 0x000002E8CEEC1D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1795} normal block at 0x000002E8CEEAF5C0, 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) : {1782} normal block at 0x000002E8CEEC6180, 8 bytes long.
Data: < : > 00 00 3A CF E8 02 00 00
{307} normal block at 0x000002E8CEEC6630, 8 bytes long.
Data: <Pq > 50 71 EC CE E8 02 00 00
{298} normal block at 0x000002E8CEEB2020, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002E8CEEC6130, 16 bytes long.
Data: <Xp > 58 70 EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002E8CEEC64A0, 16 bytes long.
Data: <0p > 30 70 EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002E8CEEBFE60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002E8CEEC6950, 16 bytes long.
Data: < p > 08 70 EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002E8CEEC67C0, 16 bytes long.
Data: < o > E0 6F EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002E8CEEC5DC0, 16 bytes long.
Data: < o > B8 6F EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002E8CEEC6AE0, 16 bytes long.
Data: < o > 90 6F EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002E8CEEC1B50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002E8CEEC66D0, 16 bytes long.
Data: <X > 58 0A EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002E8CEEC0520, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002E8CEEC5E60, 16 bytes long.
Data: <0 > 30 0A EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002E8CEEC60E0, 16 bytes long.
Data: < > 08 0A EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E8CEEC5EB0, 16 bytes long.
Data: < > E0 09 EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E8CEEC69F0, 16 bytes long.
Data: < > B8 09 EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E8CEEC5FF0, 16 bytes long.
Data: < > 90 09 EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E8CEEC6A90, 16 bytes long.
Data: <h > 68 09 EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E8CEEBFF80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002E8CEEC6270, 16 bytes long.
Data: <@ > 40 09 EB CE E8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002E8CEEB0940, 320 bytes long.
Data: <pb > 70 62 EC CE E8 02 00 00 80 FF EB CE E8 02 00 00
{277} normal block at 0x000002E8CEEC5FA0, 16 bytes long.
Data: <po > 70 6F EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E8CEEC6360, 16 bytes long.
Data: <Ho > 48 6F EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002E8CEEC02E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002E8CEEC6900, 16 bytes long.
Data: < o > 20 6F EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002E8CEEBF920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002E8CEEC6450, 16 bytes long.
Data: <hn > 68 6E EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E8CEEC6090, 16 bytes long.
Data: <@n > 40 6E EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002E8CEEC6A40, 16 bytes long.
Data: < n > 18 6E EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E8CEEC6400, 16 bytes long.
Data: < m > F0 6D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002E8CEEC6220, 16 bytes long.
Data: < m > C8 6D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E8CEEC6BD0, 16 bytes long.
Data: < m > A0 6D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E8CEEC63B0, 16 bytes long.
Data: <@ > 40 18 EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002E8CEEC1840, 40 bytes long.
Data: < c > B0 63 EC CE E8 02 00 00 C0 F5 EA CE E8 02 00 00
{263} normal block at 0x000002E8CEEC62C0, 16 bytes long.
Data: < m > 80 6D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E8CEEC6310, 16 bytes long.
Data: <Xm > 58 6D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002E8CEEBFEC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002E8CEEC6040, 16 bytes long.
Data: <0m > 30 6D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002E8CEEC6D30, 992 bytes long.
Data: <@` > 40 60 EC CE E8 02 00 00 C0 FE EB CE E8 02 00 00
{95} normal block at 0x000002E8CEEBFD40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002E8CEEBE0D0, 16 bytes long.
Data: < > 10 1D EC CE E8 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002E8CEEC1D10, 40 bytes long.
Data: < @ > D0 E0 EB CE E8 02 00 00 40 FD EB CE E8 02 00 00
{72} normal block at 0x000002E8CEEBE2B0, 16 bytes long.
Data: < ; > 80 EA 3B 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002E8CEEBE350, 16 bytes long.
Data: <@ ; > 40 E9 3B 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002E8CEEBD9F0, 16 bytes long.
Data: < W8 > F8 57 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002E8CEEBDEF0, 16 bytes long.
Data: < W8 > D8 57 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002E8CEEBD9A0, 16 bytes long.
Data: <P 8 > 50 04 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002E8CEEBE260, 16 bytes long.
Data: <0 8 > 30 04 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002E8CEEBE030, 16 bytes long.
Data: < 8 > E0 02 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002E8CEEBD720, 16 bytes long.
Data: < 8 > 10 04 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002E8CEEBE210, 16 bytes long.
Data: <p 8 > 70 04 38 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002E8CEEBDA40, 16 bytes long.
Data: < 6 > 18 C0 36 1C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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