Task 38608133
| Name | p38_A23_A08_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND5337_0 |
| Workunit | 31561551 |
| Created | 14 Apr 2026, 15:09:19 UTC |
| Sent | 14 Apr 2026, 15:31:35 UTC |
| Report deadline | 19 Apr 2026, 15:31:35 UTC |
| Received | 18 Apr 2026, 10:37:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643562 |
| Run time | 10 hours 51 min 5 sec |
| CPU time | 10 hours 44 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,951.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.23 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:40:40 (12064): wrapper (7.9.26016): starting
17:40:40 (12064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
17:40:41 (12064): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:40:41 (12064): 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.
09:46:55 (2840): wrapper (7.9.26016): starting
09:46:55 (2840): 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
12:36:57 (2840): C:/Windows/system32/cmd.exe exited; CPU time 10081.906250
12:36:57 (2840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 138432818 bytes.
Dumping objects ->
{1603} normal block at 0x0000020BC66E4A40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1592} normal block at 0x0000020BC66E4C70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x0000020BC66E5060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1570} normal block at 0x0000020BC66E4B90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x0000020BC66E4EA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1528} normal block at 0x0000020BC66CF480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x0000020BC66CB6C0, 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) : {1514} normal block at 0x0000020BC66E56F0, 8 bytes long.
Data: < > 00 00 AD C6 0B 02 00 00
{907} normal block at 0x0000020BC66CD440, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x0000020BC66E5E20, 8 bytes long.
Data: <0jn > 30 6A 6E C6 0B 02 00 00
{301} normal block at 0x0000020BC66D21B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000020BC66E5FB0, 16 bytes long.
Data: <8in > 38 69 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020BC66E5880, 16 bytes long.
Data: < in > 10 69 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020BC66DF910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000020BC66E5BF0, 16 bytes long.
Data: < hn > E8 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020BC66E57E0, 16 bytes long.
Data: < hn > C0 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020BC66E6050, 16 bytes long.
Data: < hn > 98 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020BC66E5DD0, 16 bytes long.
Data: <phn > 70 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020BC66E4F80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000020BC66E62D0, 16 bytes long.
Data: < m > 18 09 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020BC66DF670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000020BC66E5A60, 16 bytes long.
Data: < m > F0 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020BC66E5D80, 16 bytes long.
Data: < m > C8 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020BC66E5F60, 16 bytes long.
Data: < m > A0 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020BC66E5C90, 16 bytes long.
Data: <x m > 78 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020BC66E5D30, 16 bytes long.
Data: <P m > 50 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020BC66E6550, 16 bytes long.
Data: <( m > 28 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020BC66DF8B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000020BC66E5740, 16 bytes long.
Data: < m > 00 08 6D C6 0B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020BC66D0800, 320 bytes long.
Data: <@Wn m > 40 57 6E C6 0B 02 00 00 B0 F8 6D C6 0B 02 00 00
{280} normal block at 0x0000020BC66E5BA0, 16 bytes long.
Data: <Phn > 50 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020BC66E5C40, 16 bytes long.
Data: <(hn > 28 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020BC66E0450, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000020BC66E6280, 16 bytes long.
Data: < hn > 00 68 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020BC66E0330, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000020BC66E6370, 16 bytes long.
Data: <Hgn > 48 67 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020BC66E56A0, 16 bytes long.
Data: < gn > 20 67 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020BC66E5F10, 16 bytes long.
Data: < fn > F8 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020BC66E5830, 16 bytes long.
Data: < fn > D0 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020BC66E6500, 16 bytes long.
Data: < fn > A8 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020BC66E5650, 16 bytes long.
Data: < fn > 80 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020BC66E5A10, 16 bytes long.
Data: < On > F0 4F 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020BC66E4FF0, 40 bytes long.
Data: < Zn l > 10 5A 6E C6 0B 02 00 00 80 F4 6C C6 0B 02 00 00
{266} normal block at 0x0000020BC66E5B50, 16 bytes long.
Data: <`fn > 60 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020BC66E5EC0, 16 bytes long.
Data: <8fn > 38 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020BC66E0270, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000020BC66E6460, 16 bytes long.
Data: < fn > 10 66 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020BC66E6610, 992 bytes long.
Data: <`dn p n > 60 64 6E C6 0B 02 00 00 70 02 6E C6 0B 02 00 00
{98} normal block at 0x0000020BC66DFD90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000020BC66DDD60, 16 bytes long.
Data: < On > 10 4F 6E C6 0B 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000020BC66E4F10, 40 bytes long.
Data: <` m m > 60 DD 6D C6 0B 02 00 00 90 FD 6D C6 0B 02 00 00
{75} normal block at 0x0000020BC66DD2C0, 16 bytes long.
Data: < ` > 80 EA B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020BC66DDEF0, 16 bytes long.
Data: <@ ` > 40 E9 B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020BC66DD630, 16 bytes long.
Data: < W ` > F8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020BC66DDC70, 16 bytes long.
Data: < W ` > D8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020BC66DD860, 16 bytes long.
Data: <P ` > 50 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020BC66DDB30, 16 bytes long.
Data: <0 ` > 30 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020BC66DDF40, 16 bytes long.
Data: < ` > E0 02 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020BC66DE0D0, 16 bytes long.
Data: < ` > 10 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020BC66DDCC0, 16 bytes long.
Data: <p ` > 70 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020BC66DD450, 16 bytes long.
Data: < ` > 18 C0 AC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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