Task 38642056
| Name | p38_3_A27_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND9032_2 |
| Workunit | 31584926 |
| Created | 4 May 2026, 13:22:36 UTC |
| Sent | 4 May 2026, 13:22:46 UTC |
| Report deadline | 9 May 2026, 13:22:46 UTC |
| Received | 6 May 2026, 16:28:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648712 |
| Run time | 8 hours 23 min 1 sec |
| CPU time | 8 hours 9 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,713.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 608.34 MB |
| Peak swap size | 6.71 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:24:57 (20812): wrapper (7.9.26016): starting
21:24:57 (20812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
21:25:00 (20812): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:25:00 (20812): 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\16\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\16\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
05:46:47 (20812): C:/Windows/system32/cmd.exe exited; CPU time 29347.390625
05:46:47 (20812): 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: 472080901 bytes.
Dumping objects ->
{3835259} normal block at 0x000001ED2E761410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000001ED2E7613A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x000001ED2E761480, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x000001ED2E761090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001ED2E761330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x000001ED2E8731A0, 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) : {3835171} normal block at 0x000001ED2B0F87D0, 8 bytes long.
Data: < , > 00 00 C7 2C ED 01 00 00
{3834029} normal block at 0x000001ED2B0F7FB0, 8 bytes long.
Data: < p + > 20 70 13 2B ED 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001ED2B0F66A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ED2B0F75E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001ED2B0F7C90, 16 bytes long.
Data: < y + > B8 79 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ED2B0F8910, 16 bytes long.
Data: < y + > 90 79 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ED2B0F1C00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001ED2B0F80A0, 16 bytes long.
Data: <hy + > 68 79 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ED2B0F7BF0, 16 bytes long.
Data: <@y + > 40 79 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ED2B0F8370, 16 bytes long.
Data: < y + > 18 79 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ED2B0F7B00, 16 bytes long.
Data: < x + > F0 78 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ED2B0F0B00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001ED2B0F37C0, 16 bytes long.
Data: <xu + > 78 75 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ED2B0F1E40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001ED2B0F3770, 16 bytes long.
Data: <Pu + > 50 75 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ED2B0F36D0, 16 bytes long.
Data: <(u + > 28 75 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ED2B0F4490, 16 bytes long.
Data: < u + > 00 75 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ED2B0F4440, 16 bytes long.
Data: < t + > D8 74 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ED2B0F4170, 16 bytes long.
Data: < t + > B0 74 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ED2B0F4120, 16 bytes long.
Data: < t + > 88 74 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ED2B0F1AE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001ED2B0F43A0, 16 bytes long.
Data: <`t + > 60 74 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ED2B0F7460, 320 bytes long.
Data: < C + + > A0 43 0F 2B ED 01 00 00 E0 1A 0F 2B ED 01 00 00
{269} normal block at 0x000001ED2B0F3B80, 16 bytes long.
Data: < x + > D0 78 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ED2B0F3630, 16 bytes long.
Data: < x + > A8 78 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ED2B0F16C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001ED2B0F3F90, 16 bytes long.
Data: < x + > 80 78 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ED2B0F1A20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001ED2B0F4350, 16 bytes long.
Data: < w + > C8 77 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ED2B0F40D0, 16 bytes long.
Data: < w + > A0 77 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ED2B0F4080, 16 bytes long.
Data: <xw + > 78 77 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ED2B0F3C20, 16 bytes long.
Data: <Pw + > 50 77 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ED2B0F4210, 16 bytes long.
Data: <(w + > 28 77 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ED2B0F3BD0, 16 bytes long.
Data: < w + > 00 77 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ED2B0F3F40, 16 bytes long.
Data: < + > A0 06 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ED2B0F06A0, 40 bytes long.
Data: <@? + 1 . > 40 3F 0F 2B ED 01 00 00 A0 31 87 2E ED 01 00 00
{255} normal block at 0x000001ED2B0F3DB0, 16 bytes long.
Data: < v + > E0 76 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001ED2B0F3A90, 16 bytes long.
Data: < v + > B8 76 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001ED2B0F2320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001ED2B0F4300, 16 bytes long.
Data: < v + > 90 76 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001ED2B0F7690, 992 bytes long.
Data: < C + # + > 00 43 0F 2B ED 01 00 00 20 23 0F 2B ED 01 00 00
{87} normal block at 0x000001ED2B0F1D20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001ED2B0F3A40, 16 bytes long.
Data: <P + > 50 05 0F 2B ED 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001ED2B0F0550, 40 bytes long.
Data: <@: + + > 40 3A 0F 2B ED 01 00 00 20 1D 0F 2B ED 01 00 00
{62} normal block at 0x000001ED2B0F3D60, 16 bytes long.
Data: < > 80 EA F9 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ED2B0F43F0, 16 bytes long.
Data: <@ > 40 E9 F9 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ED2B0F35E0, 16 bytes long.
Data: < W > F8 57 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001ED2B0F38B0, 16 bytes long.
Data: < W > D8 57 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001ED2B0F3900, 16 bytes long.
Data: <P > 50 04 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001ED2B0F39A0, 16 bytes long.
Data: <0 > 30 04 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001ED2B0F3720, 16 bytes long.
Data: < > E0 02 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001ED2B0F3680, 16 bytes long.
Data: < > 10 04 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001ED2B0F42B0, 16 bytes long.
Data: <p > 70 04 F6 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001ED2B0E5BC0, 16 bytes long.
Data: < > 18 C0 F4 CA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra