Task 38617595
| Name | hif2a_2_A33_A12_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND9815_1 |
| Workunit | 31569213 |
| Created | 18 Apr 2026, 5:42:55 UTC |
| Sent | 18 Apr 2026, 5:43:16 UTC |
| Report deadline | 23 Apr 2026, 5:43:16 UTC |
| Received | 18 Apr 2026, 9:32:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 535175 |
| Run time | 3 hours 46 min 48 sec |
| CPU time | 3 hours 30 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,344.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 410.59 MB |
| Peak swap size | 6.49 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
23:45:49 (13616): wrapper (7.9.26016): starting
23:45:49 (13616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
23:45:51 (13616): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:45:51 (13616): 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\2\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\2\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
03:30:42 (13616): C:/Windows/system32/cmd.exe exited; CPU time 12615.890625
03:30:42 (13616): 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: 9190461 bytes.
Dumping objects ->
{3835397} normal block at 0x00000247AACC8500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x00000247AACC89D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x00000247AACC81F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835364} normal block at 0x00000247AACC7EE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x00000247AACC80A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835322} normal block at 0x00000247AAC2BBC0, 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) : {3835309} normal block at 0x00000247A8FE6BC0, 8 bytes long.
Data: < ü¨G > 00 00 FC A8 47 02 00 00
{3833945} normal block at 0x00000247A8FE6A80, 8 bytes long.
Data: <pŒÌªG > 70 8C CC AA 47 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000247A8FEFF50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000247A8FD5BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000247A8FF1710, 16 bytes long.
Data: <Ø6ÿ¨G > D8 36 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000247A8FF1E40, 16 bytes long.
Data: <°6ÿ¨G > B0 36 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000247A8FED170, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000247A8FF1530, 16 bytes long.
Data: < 6ÿ¨G > 88 36 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000247A8FF16C0, 16 bytes long.
Data: <`6ÿ¨G > 60 36 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000247A8FF14E0, 16 bytes long.
Data: <86ÿ¨G > 38 36 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000247A8FF1DF0, 16 bytes long.
Data: < 6ÿ¨G > 10 36 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000247A8FEB690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000247A8FF1A30, 16 bytes long.
Data: <h[ý¨G > 68 5B FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000247A8FECC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000247A8FF17B0, 16 bytes long.
Data: <@[ý¨G > 40 5B FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000247A8FF1080, 16 bytes long.
Data: < [ý¨G > 18 5B FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000247A8FF1DA0, 16 bytes long.
Data: <ðZý¨G > F0 5A FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000247A8FF19E0, 16 bytes long.
Data: <ÈZý¨G > C8 5A FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000247A8FF1CB0, 16 bytes long.
Data: < Zý¨G > A0 5A FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000247A8FF1D50, 16 bytes long.
Data: <xZý¨G > 78 5A FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000247A8FECC30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000247A8FF1490, 16 bytes long.
Data: <PZý¨G > 50 5A FD A8 47 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000247A8FD5A50, 320 bytes long.
Data: < ÿ¨G 0Ìþ¨G > 90 14 FF A8 47 02 00 00 30 CC FE A8 47 02 00 00
{268} normal block at 0x00000247A8FF1A80, 16 bytes long.
Data: <ð5ÿ¨G > F0 35 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000247A8FF13A0, 16 bytes long.
Data: <È5ÿ¨G > C8 35 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000247A8FED4D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000247A8FF1C60, 16 bytes long.
Data: < 5ÿ¨G > A0 35 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000247A8FED050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000247A8FF1D00, 16 bytes long.
Data: <è4ÿ¨G > E8 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000247A8FF1C10, 16 bytes long.
Data: <À4ÿ¨G > C0 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000247A8FF1350, 16 bytes long.
Data: < 4ÿ¨G > 98 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000247A8FF1440, 16 bytes long.
Data: <p4ÿ¨G > 70 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000247A8FF1990, 16 bytes long.
Data: <H4ÿ¨G > 48 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000247A8FF1940, 16 bytes long.
Data: < 4ÿ¨G > 20 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000247A8FF1BC0, 16 bytes long.
Data: <`´þ¨G > 60 B4 FE A8 47 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000247A8FEB460, 40 bytes long.
Data: <À ÿ¨G À»ÂªG > C0 1B FF A8 47 02 00 00 C0 BB C2 AA 47 02 00 00
{254} normal block at 0x00000247A8FF1300, 16 bytes long.
Data: < 4ÿ¨G > 00 34 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000247A8FF0FE0, 16 bytes long.
Data: <Ø3ÿ¨G > D8 33 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000247A8FED470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000247A8FF1210, 16 bytes long.
Data: <°3ÿ¨G > B0 33 FF A8 47 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000247A8FF33B0, 992 bytes long.
Data: < ÿ¨G pÔþ¨G > 10 12 FF A8 47 02 00 00 70 D4 FE A8 47 02 00 00
{86} normal block at 0x00000247A8FED410, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000247A8FE6C60, 16 bytes long.
Data: < ²þ¨G > A0 B2 FE A8 47 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000247A8FEB2A0, 40 bytes long.
Data: <`lþ¨G Ôþ¨G > 60 6C FE A8 47 02 00 00 10 D4 FE A8 47 02 00 00
{63} normal block at 0x00000247A8FE67B0, 16 bytes long.
Data: < ꌧ÷ > 80 EA 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000247A8FE6620, 16 bytes long.
Data: <@錧÷ > 40 E9 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000247A8FE6530, 16 bytes long.
Data: <øW‰§÷ > F8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000247A8FE68A0, 16 bytes long.
Data: <ØW‰§÷ > D8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000247A8FE64E0, 16 bytes long.
Data: <P ‰§÷ > 50 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000247A8FE7250, 16 bytes long.
Data: <0 ‰§÷ > 30 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000247A8FE6DF0, 16 bytes long.
Data: <à ‰§÷ > E0 02 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000247A8FE6800, 16 bytes long.
Data: < ‰§÷ > 10 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000247A8FE65D0, 16 bytes long.
Data: <p ‰§÷ > 70 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000247A8FE6A30, 16 bytes long.
Data: < À‡§÷ > 18 C0 87 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra