Task 38598989
| Name | MCL1_A35_A06_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND0440_0 |
| Workunit | 31553998 |
| Created | 8 Apr 2026, 13:53:58 UTC |
| Sent | 8 Apr 2026, 13:54:00 UTC |
| Report deadline | 13 Apr 2026, 13:54:00 UTC |
| Received | 8 Apr 2026, 16:05:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651735 |
| Run time | 2 hours 5 min 33 sec |
| CPU time | 1 hours 58 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,780.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 507.23 MB |
| Peak swap size | 6.69 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:00:14 (19784): wrapper (7.9.26016): starting
10:00:14 (19784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
10:00:15 (19784): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:00:15 (19784): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:04:55 (19784): C:/Windows/system32/cmd.exe exited; CPU time 7104.515625
12:04:55 (19784): 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: 92956515 bytes.
Dumping objects ->
{3835587} normal block at 0x0000027F25C80920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835576} normal block at 0x0000027F25C80AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835565} normal block at 0x0000027F25C80D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835554} normal block at 0x0000027F25C80A00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x0000027F25C81170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835512} normal block at 0x0000027F23EEF8F0, 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) : {3835499} normal block at 0x0000027F23EDFFC0, 8 bytes long.
Data: < ;$ > 00 00 3B 24 7F 02 00 00
{3833963} normal block at 0x0000027F23EE0650, 8 bytes long.
Data: <0Iñ# > 30 49 F1 23 7F 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027F23EC0660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027F23EC8110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000027F23EDFC00, 16 bytes long.
Data: <øËí# > F8 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027F23EDFE30, 16 bytes long.
Data: <ÐËí# > D0 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027F23EEF520, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000027F23EDFF20, 16 bytes long.
Data: <¨Ëí# > A8 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027F23EDFDE0, 16 bytes long.
Data: < Ëí# > 80 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027F23EDF930, 16 bytes long.
Data: <XËí# > 58 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027F23EE0790, 16 bytes long.
Data: <0Ëí# > 30 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027F23EE38C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000027F23EDF8E0, 16 bytes long.
Data: < Îí# > 08 CE ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027F23EEEC80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000027F23EE0380, 16 bytes long.
Data: <àÍí# > E0 CD ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027F23EE0330, 16 bytes long.
Data: <¸Íí# > B8 CD ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027F23EE0600, 16 bytes long.
Data: < Íí# > 90 CD ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027F23EE06F0, 16 bytes long.
Data: <hÍí# > 68 CD ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027F23EDFF70, 16 bytes long.
Data: <@Íí# > 40 CD ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027F23EDFD90, 16 bytes long.
Data: < Íí# > 18 CD ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027F23EEEF80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000027F23EDFAC0, 16 bytes long.
Data: <ðÌí# > F0 CC ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027F23EDCCF0, 320 bytes long.
Data: <Àúí# ïî# > C0 FA ED 23 7F 02 00 00 80 EF EE 23 7F 02 00 00
{277} normal block at 0x0000027F23EE01A0, 16 bytes long.
Data: < Ëí# > 10 CB ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027F23EE0100, 16 bytes long.
Data: <èÊí# > E8 CA ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027F23EEF700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000027F23EDFA70, 16 bytes long.
Data: <ÀÊí# > C0 CA ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027F23EEEC20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000027F23EDFC50, 16 bytes long.
Data: < Êí# > 08 CA ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027F23EDFB60, 16 bytes long.
Data: <àÉí# > E0 C9 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027F23EDFBB0, 16 bytes long.
Data: <¸Éí# > B8 C9 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027F23EDFA20, 16 bytes long.
Data: < Éí# > 90 C9 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027F23EE00B0, 16 bytes long.
Data: <hÉí# > 68 C9 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027F23EDFCA0, 16 bytes long.
Data: <@Éí# > 40 C9 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027F23EE0290, 16 bytes long.
Data: <à7î# > E0 37 EE 23 7F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027F23EE37E0, 40 bytes long.
Data: < î# ðøî# > 90 02 EE 23 7F 02 00 00 F0 F8 EE 23 7F 02 00 00
{263} normal block at 0x0000027F23EDF9D0, 16 bytes long.
Data: < Éí# > 20 C9 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027F23EDFED0, 16 bytes long.
Data: <øÈí# > F8 C8 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027F23EEE860, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000027F23EDFCF0, 16 bytes long.
Data: <ÐÈí# > D0 C8 ED 23 7F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027F23EDC8D0, 992 bytes long.
Data: <ðüí# `èî# > F0 FC ED 23 7F 02 00 00 60 E8 EE 23 7F 02 00 00
{95} normal block at 0x0000027F23ED3660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000027F23EE02E0, 16 bytes long.
Data: <P8î# > 50 38 EE 23 7F 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000027F23EE3850, 40 bytes long.
Data: <à î# `6í# > E0 02 EE 23 7F 02 00 00 60 36 ED 23 7F 02 00 00
{72} normal block at 0x0000027F23EE0740, 16 bytes long.
Data: < êê¹÷ > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027F23ED91F0, 16 bytes long.
Data: <@éê¹÷ > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027F23ED9150, 16 bytes long.
Data: <øWç¹÷ > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027F23ED8FC0, 16 bytes long.
Data: <ØWç¹÷ > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027F23ED8F20, 16 bytes long.
Data: <P ç¹÷ > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027F23ED8ED0, 16 bytes long.
Data: <0 ç¹÷ > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027F23ED8C50, 16 bytes long.
Data: <à ç¹÷ > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027F23ED87A0, 16 bytes long.
Data: < ç¹÷ > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027F23ED8C00, 16 bytes long.
Data: <p ç¹÷ > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027F23ED9010, 16 bytes long.
Data: < Àå¹÷ > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra