Task 38600842
| Name | BACE_A18_A34_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND7369_0 |
| Workunit | 31555498 |
| Created | 9 Apr 2026, 7:51:55 UTC |
| Sent | 9 Apr 2026, 7:52:00 UTC |
| Report deadline | 14 Apr 2026, 7:52:00 UTC |
| Received | 9 Apr 2026, 23:23:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609799 |
| Run time | 3 hours 52 min 38 sec |
| CPU time | 3 hours 52 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,428.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 687.70 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:39:00 (6576): wrapper (7.9.26016): starting
21:39:00 (6576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A34_0.pdb
QB_A18_A34_0.xml
QB_A18_A34.inpcrd
QB_A18_A34_input.yaml
QB_A18_A34.pdb
QB_A18_A34.prmtop
QB_A18_A34_sys.xml
run.bat
run.sh
21:39:01 (6576): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:39:01 (6576): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:22:40 (6576): C:/Windows/system32/cmd.exe exited; CPU time 13958.812500
01:22:40 (6576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 201123879 bytes.
Dumping objects ->
{3835240} normal block at 0x0000024DB2541B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x0000024DB25415E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x0000024DB24F5100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835207} normal block at 0x0000024DB24F5560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x0000024DB24F54F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835165} normal block at 0x0000024DB4105540, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835154} normal block at 0x0000024DB25403F0, 140 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) : {3835151} normal block at 0x0000024DB24ED770, 8 bytes long.
Data: < F²M > 00 00 46 B2 4D 02 00 00
{3834550} normal block at 0x0000024DB25408D0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000024DB24EE3F0, 8 bytes long.
Data: < ÚM²M > 20 DA 4D B2 4D 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024DB24E0E10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000024DB24E1DE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000024DB24F6880, 16 bytes long.
Data: < oO²M > 88 6F 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024DB24F6830, 16 bytes long.
Data: <`oO²M > 60 6F 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024DB24EF830, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000024DB24F6A60, 16 bytes long.
Data: <8oO²M > 38 6F 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024DB24F6970, 16 bytes long.
Data: < oO²M > 10 6F 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024DB24F6790, 16 bytes long.
Data: <ènO²M > E8 6E 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024DB24F6BF0, 16 bytes long.
Data: <ÀnO²M > C0 6E 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024DB24F53A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000024DB24F66A0, 16 bytes long.
Data: <xõM²M > 78 F5 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024DB24EFE30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000024DB24F6920, 16 bytes long.
Data: <PõM²M > 50 F5 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024DB24F5E30, 16 bytes long.
Data: <(õM²M > 28 F5 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024DB24F6650, 16 bytes long.
Data: < õM²M > 00 F5 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024DB24F6330, 16 bytes long.
Data: <ØôM²M > D8 F4 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024DB24F62E0, 16 bytes long.
Data: <°ôM²M > B0 F4 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024DB24F67E0, 16 bytes long.
Data: < ôM²M > 88 F4 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024DB24EFD70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000024DB24F6240, 16 bytes long.
Data: <`ôM²M > 60 F4 4D B2 4D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024DB24DF460, 320 bytes long.
Data: <@bO²M pýN²M > 40 62 4F B2 4D 02 00 00 70 FD 4E B2 4D 02 00 00
{278} normal block at 0x0000024DB24F61A0, 16 bytes long.
Data: < nO²M > A0 6E 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024DB24F6600, 16 bytes long.
Data: <xnO²M > 78 6E 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024DB24F0610, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000024DB24F6100, 16 bytes long.
Data: <PnO²M > 50 6E 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024DB24EFF50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000024DB24F60B0, 16 bytes long.
Data: < mO²M > 98 6D 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024DB24F66F0, 16 bytes long.
Data: <pmO²M > 70 6D 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024DB24F5CF0, 16 bytes long.
Data: <HmO²M > 48 6D 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024DB24F6A10, 16 bytes long.
Data: < mO²M > 20 6D 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024DB24F6060, 16 bytes long.
Data: <ølO²M > F8 6C 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024DB24F6B50, 16 bytes long.
Data: <ÐlO²M > D0 6C 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024DB24F6290, 16 bytes long.
Data: < WO²M > 90 57 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024DB24F5790, 40 bytes long.
Data: < bO²M @U ´M > 90 62 4F B2 4D 02 00 00 40 55 10 B4 4D 02 00 00
{264} normal block at 0x0000024DB24F5FC0, 16 bytes long.
Data: <°lO²M > B0 6C 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024DB24F63D0, 16 bytes long.
Data: < lO²M > 88 6C 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024DB24F05B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000024DB24F6740, 16 bytes long.
Data: <`lO²M > 60 6C 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024DB24F6C60, 992 bytes long.
Data: <@gO²M ° O²M > 40 67 4F B2 4D 02 00 00 B0 05 4F B2 4D 02 00 00
{96} normal block at 0x0000024DB24EFDD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000024DB24ED7C0, 16 bytes long.
Data: <P O²M > 50 11 4F B2 4D 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000024DB24F1150, 40 bytes long.
Data: <À×N²M ÐýN²M > C0 D7 4E B2 4D 02 00 00 D0 FD 4E B2 4D 02 00 00
{73} normal block at 0x0000024DB24ED630, 16 bytes long.
Data: < êÑ ÷ > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000024DB24EDE50, 16 bytes long.
Data: <@éÑ ÷ > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024DB24EE120, 16 bytes long.
Data: <øWÎ ÷ > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024DB24ED720, 16 bytes long.
Data: <ØWÎ ÷ > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024DB24EDEA0, 16 bytes long.
Data: <P Î ÷ > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024DB24EDB30, 16 bytes long.
Data: <0 Î ÷ > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024DB24EE490, 16 bytes long.
Data: <à Î ÷ > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024DB24ED6D0, 16 bytes long.
Data: < Î ÷ > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024DB24ED5E0, 16 bytes long.
Data: <p Î ÷ > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024DB24ED9A0, 16 bytes long.
Data: < ÀÌ ÷ > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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