Task 38614429
| Name | hif2a_2_A02_A08_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND7635_0 |
| Workunit | 31566793 |
| Created | 17 Apr 2026, 13:36:56 UTC |
| Sent | 17 Apr 2026, 13:37:03 UTC |
| Report deadline | 22 Apr 2026, 13:37:03 UTC |
| Received | 18 Apr 2026, 5:13:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650421 |
| Run time | 3 hours 42 min 32 sec |
| CPU time | 3 hours 15 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 448.57 MB |
| Peak swap size | 4.95 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:31:26 (40968): wrapper (7.9.26016): starting
10:31:26 (40968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
10:31:27 (40968): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:31:27 (40968): 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.
tar: run.log: file changed as we read it
14:13:02 (40968): C:/Windows/system32/cmd.exe exited; CPU time 11721.718750
14:13:02 (40968): 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: 269738513 bytes.
Dumping objects ->
{3835269} normal block at 0x0000012A97AA4B30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000012A97AA4BA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x0000012A97AA4A50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x0000012A97AA49E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000012A97AA4F90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x0000012A99B23700, 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) : {3835181} normal block at 0x0000012A97A9D7A0, 8 bytes long.
Data: < * > 00 00 F2 97 2A 01 00 00
{3834033} normal block at 0x0000012A97A9D0C0, 8 bytes long.
Data: < * > C0 D5 A8 97 2A 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000012A97A912D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000012A97A91D40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000012A97AA5730, 16 bytes long.
Data: < h * > D8 68 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000012A97AA5BE0, 16 bytes long.
Data: < h * > B0 68 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000012A97AA0760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000012A97AA61D0, 16 bytes long.
Data: < h * > 88 68 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000012A97AA59B0, 16 bytes long.
Data: <`h * > 60 68 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000012A97AA56E0, 16 bytes long.
Data: <8h * > 38 68 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000012A97AA55F0, 16 bytes long.
Data: < h * > 10 68 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000012A97AA5070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000012A97AA6040, 16 bytes long.
Data: <X * > 58 B3 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000012A97AA0A60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000012A97AA64A0, 16 bytes long.
Data: <0 * > 30 B3 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000012A97AA5FA0, 16 bytes long.
Data: < * > 08 B3 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000012A97AA5C80, 16 bytes long.
Data: < * > E0 B2 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000012A97AA5A00, 16 bytes long.
Data: < * > B8 B2 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000012A97AA6130, 16 bytes long.
Data: < * > 90 B2 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000012A97AA5640, 16 bytes long.
Data: <h * > 68 B2 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000012A97AA0880, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000012A97AA5870, 16 bytes long.
Data: <@ * > 40 B2 A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000012A97A8B240, 320 bytes long.
Data: <pX * * > 70 58 AA 97 2A 01 00 00 80 08 AA 97 2A 01 00 00
{270} normal block at 0x0000012A97AA6450, 16 bytes long.
Data: < g * > F0 67 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000012A97AA5960, 16 bytes long.
Data: < g * > C8 67 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000012A97AA0700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000012A97AA5E10, 16 bytes long.
Data: < g * > A0 67 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000012A97AA1120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000012A97AA5D20, 16 bytes long.
Data: < f * > E8 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000012A97AA5FF0, 16 bytes long.
Data: < f * > C0 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000012A97AA6180, 16 bytes long.
Data: < f * > 98 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000012A97AA6540, 16 bytes long.
Data: <pf * > 70 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000012A97AA5D70, 16 bytes long.
Data: <Hf * > 48 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000012A97AA5F50, 16 bytes long.
Data: < f * > 20 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000012A97AA60E0, 16 bytes long.
Data: < L * > 80 4C AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000012A97AA4C80, 40 bytes long.
Data: < ` * 7 * > E0 60 AA 97 2A 01 00 00 00 37 B2 99 2A 01 00 00
{256} normal block at 0x0000012A97AA62C0, 16 bytes long.
Data: < f * > 00 66 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000012A97AA5B90, 16 bytes long.
Data: < e * > D8 65 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000012A97AA1060, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000012A97AA5910, 16 bytes long.
Data: < e * > B0 65 AA 97 2A 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000012A97AA65B0, 992 bytes long.
Data: < Y * ` * > 10 59 AA 97 2A 01 00 00 60 10 AA 97 2A 01 00 00
{88} normal block at 0x0000012A97AA0EE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000012A97A9D2F0, 16 bytes long.
Data: < * > 90 EC A8 97 2A 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000012A97A8EC90, 40 bytes long.
Data: < * * > F0 D2 A9 97 2A 01 00 00 E0 0E AA 97 2A 01 00 00
{63} normal block at 0x0000012A97A9D070, 16 bytes long.
Data: < > 80 EA ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000012A97A9DB10, 16 bytes long.
Data: <@ > 40 E9 ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000012A97A9D2A0, 16 bytes long.
Data: < W > F8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000012A97A9DAC0, 16 bytes long.
Data: < W > D8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000012A97A9D890, 16 bytes long.
Data: <P > 50 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000012A97A9D750, 16 bytes long.
Data: <0 > 30 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000012A97A9D340, 16 bytes long.
Data: < > E0 02 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000012A97A9D840, 16 bytes long.
Data: < > 10 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000012A97A9DCF0, 16 bytes long.
Data: <p > 70 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000012A97A9DA70, 16 bytes long.
Data: < > 18 C0 E8 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra