Task 38622824
| Name | p38_2_A29_A01_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND3362_0 |
| Workunit | 31573532 |
| Created | 20 Apr 2026, 23:58:45 UTC |
| Sent | 20 Apr 2026, 23:58:50 UTC |
| Report deadline | 25 Apr 2026, 23:58:50 UTC |
| Received | 21 Apr 2026, 11:45:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652087 |
| Run time | 7 hours 54 min 38 sec |
| CPU time | 7 hours 43 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,950.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 669.72 MB |
| Peak swap size | 3.87 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:51:12 (12700): wrapper (7.9.26016): starting
04:51:12 (12700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
04:51:13 (12700): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:51:13 (12700): 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\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:\ProgramData\BOINC\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
12:44:50 (12700): C:/Windows/system32/cmd.exe exited; CPU time 27830.453125
12:44:50 (12700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 362002117 bytes.
Dumping objects ->
{3835446} normal block at 0x000001BCFB7B6200, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835435} normal block at 0x000001BCFB7B63C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835424} normal block at 0x000001BCFB7B64A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835413} normal block at 0x000001BCFB7B6120, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835402} normal block at 0x000001BCFB7B5EF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835371} normal block at 0x000001BCFD31AE80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835360} normal block at 0x000001BCFD32ED60, 102 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) : {3835357} normal block at 0x000001BCFB7AE850, 8 bytes long.
Data: < ý¼ > 00 00 1D FD BC 01 00 00
{3834642} normal block at 0x000001BCFD32F0D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001BCFB7AE170, 8 bytes long.
Data: <ÀÕyû¼ > C0 D5 79 FB BC 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001BCFB7A14F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BCFB7A1980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001BCFB7B7290, 16 bytes long.
Data: <x {û¼ > 78 11 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BCFB7B6CA0, 16 bytes long.
Data: <P {û¼ > 50 11 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BCFB7B1BE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001BCFB7B7470, 16 bytes long.
Data: <( {û¼ > 28 11 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BCFB7B7420, 16 bytes long.
Data: < {û¼ > 00 11 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BCFB7B7060, 16 bytes long.
Data: <Ø {û¼ > D8 10 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BCFB7B6C50, 16 bytes long.
Data: <° {û¼ > B0 10 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BCFB7B6580, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001BCFB7B67F0, 16 bytes long.
Data: < {û¼ > 88 13 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BCFB7B2360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001BCFB7B6F70, 16 bytes long.
Data: <` {û¼ > 60 13 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BCFB7B7380, 16 bytes long.
Data: <8 {û¼ > 38 13 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BCFB7B6ED0, 16 bytes long.
Data: < {û¼ > 10 13 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BCFB7B69D0, 16 bytes long.
Data: <è {û¼ > E8 12 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BCFB7B6930, 16 bytes long.
Data: <À {û¼ > C0 12 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BCFB7B75B0, 16 bytes long.
Data: < {û¼ > 98 12 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BCFB7B1880, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001BCFB7B7510, 16 bytes long.
Data: <p {û¼ > 70 12 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BCFB7B1270, 320 bytes long.
Data: < u{û¼ {û¼ > 10 75 7B FB BC 01 00 00 80 18 7B FB BC 01 00 00
{272} normal block at 0x000001BCFB7B6A70, 16 bytes long.
Data: < {û¼ > 90 10 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BCFB7B6F20, 16 bytes long.
Data: <h {û¼ > 68 10 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BCFB7B23C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001BCFB7B6980, 16 bytes long.
Data: <@ {û¼ > 40 10 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BCFB7B1940, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001BCFB7B6A20, 16 bytes long.
Data: < {û¼ > 88 0F 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BCFB7B74C0, 16 bytes long.
Data: <` {û¼ > 60 0F 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BCFB7B6C00, 16 bytes long.
Data: <8 {û¼ > 38 0F 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BCFB7B7560, 16 bytes long.
Data: < {û¼ > 10 0F 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BCFB7B73D0, 16 bytes long.
Data: <è {û¼ > E8 0E 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BCFB7B6B60, 16 bytes long.
Data: <À {û¼ > C0 0E 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BCFB7B70B0, 16 bytes long.
Data: <@`{û¼ > 40 60 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BCFB7B6040, 40 bytes long.
Data: <°p{û¼ ®1ý¼ > B0 70 7B FB BC 01 00 00 80 AE 31 FD BC 01 00 00
{258} normal block at 0x000001BCFB7B6E80, 16 bytes long.
Data: <  {û¼ > A0 0E 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BCFB7B7010, 16 bytes long.
Data: <x {û¼ > 78 0E 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BCFB7B1DC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001BCFB7B6B10, 16 bytes long.
Data: <P {û¼ > 50 0E 7B FB BC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BCFB7B0E50, 992 bytes long.
Data: < k{û¼ À {û¼ > 10 6B 7B FB BC 01 00 00 C0 1D 7B FB BC 01 00 00
{90} normal block at 0x000001BCFB7B1A00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001BCFB7AE760, 16 bytes long.
Data: <ðÚyû¼ > F0 DA 79 FB BC 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001BCFB79DAF0, 40 bytes long.
Data: <`çzû¼ {û¼ > 60 E7 7A FB BC 01 00 00 00 1A 7B FB BC 01 00 00
{67} normal block at 0x000001BCFB7AE530, 16 bytes long.
Data: < ê” ö > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BCFB7AE080, 16 bytes long.
Data: <@é” ö > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BCFB7AE4E0, 16 bytes long.
Data: <øW‘ ö > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BCFB7ADFE0, 16 bytes long.
Data: <ØW‘ ö > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BCFB7AECB0, 16 bytes long.
Data: <P ‘ ö > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BCFB7AE440, 16 bytes long.
Data: <0 ‘ ö > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BCFB7AE030, 16 bytes long.
Data: <à ‘ ö > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BCFB7AEB20, 16 bytes long.
Data: < ‘ ö > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BCFB7ADF40, 16 bytes long.
Data: <p ‘ ö > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BCFB7AE580, 16 bytes long.
Data: < À ö > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra