Task 38616717
| Name | CDK2_A03_A02_r0_3-QUICO_ATM_OpenFF_CDK2-4-6-RND6317_1 |
| Workunit | 31568474 |
| Created | 17 Apr 2026, 22:18:13 UTC |
| Sent | 17 Apr 2026, 22:18:28 UTC |
| Report deadline | 22 Apr 2026, 22:18:28 UTC |
| Received | 18 Apr 2026, 13:34:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652086 |
| Run time | 6 hours 35 min 23 sec |
| CPU time | 5 hours 29 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,856.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 756.85 MB |
| Peak swap size | 5.52 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
08:57:11 (1976): wrapper (7.9.26016): starting
08:57:11 (1976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
08:57:13 (1976): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:57:13 (1976): 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\13\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\13\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
15:30:54 (1976): C:/Windows/system32/cmd.exe exited; CPU time 19752.109375
15:30:54 (1976): 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: 251841583 bytes.
Dumping objects ->
{3835261} normal block at 0x0000023D6E4265E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x0000023D6E4262D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x0000023D6E426030, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835228} normal block at 0x0000023D6E426500, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x0000023D6E426B90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835186} normal block at 0x0000023D700C1850, 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) : {3835173} normal block at 0x0000023D6E3F6EE0, 8 bytes long.
Data: < åo= > 00 00 E5 6F 3D 02 00 00
{3833947} normal block at 0x0000023D6E3F6850, 8 bytes long.
Data: <` p= > 60 1B 15 70 3D 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023D6E401850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023D6E3EB0F0, 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 0x0000023D6E403790, 16 bytes long.
Data: <È;@n= > C8 3B 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023D6E403830, 16 bytes long.
Data: < ;@n= > A0 3B 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023D6E3FD2F0, 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 0x0000023D6E4037E0, 16 bytes long.
Data: <x;@n= > 78 3B 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023D6E403740, 16 bytes long.
Data: <P;@n= > 50 3B 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023D6E4036F0, 16 bytes long.
Data: <(;@n= > 28 3B 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023D6E4036A0, 16 bytes long.
Data: < ;@n= > 00 3B 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023D6E3FAEB0, 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 0x0000023D6E402FC0, 16 bytes long.
Data: <x[>n= > 78 5B 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023D6E3FDE30, 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 0x0000023D6E402DE0, 16 bytes long.
Data: <P[>n= > 50 5B 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023D6E403560, 16 bytes long.
Data: <([>n= > 28 5B 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023D6E4033D0, 16 bytes long.
Data: < [>n= > 00 5B 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023D6E402F70, 16 bytes long.
Data: <ØZ>n= > D8 5A 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023D6E403650, 16 bytes long.
Data: <°Z>n= > B0 5A 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023D6E402A70, 16 bytes long.
Data: < Z>n= > 88 5A 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023D6E3FDC50, 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 0x0000023D6E403600, 16 bytes long.
Data: <`Z>n= > 60 5A 3E 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023D6E3E5A60, 320 bytes long.
Data: < 6@n= PÜ?n= > 00 36 40 6E 3D 02 00 00 50 DC 3F 6E 3D 02 00 00
{269} normal block at 0x0000023D6E4034C0, 16 bytes long.
Data: <à:@n= > E0 3A 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023D6E402E80, 16 bytes long.
Data: <¸:@n= > B8 3A 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023D6E3FDD10, 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 0x0000023D6E4032E0, 16 bytes long.
Data: < :@n= > 90 3A 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023D6E3FD710, 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 0x0000023D6E4031F0, 16 bytes long.
Data: <Ø9@n= > D8 39 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023D6E403380, 16 bytes long.
Data: <°9@n= > B0 39 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023D6E402E30, 16 bytes long.
Data: < 9@n= > 88 39 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023D6E403330, 16 bytes long.
Data: <`9@n= > 60 39 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023D6E403470, 16 bytes long.
Data: <89@n= > 38 39 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023D6E403240, 16 bytes long.
Data: < 9@n= > 10 39 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023D6E402C50, 16 bytes long.
Data: < ¯?n= > 20 AF 3F 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023D6E3FAF20, 40 bytes long.
Data: <P,@n= P p= > 50 2C 40 6E 3D 02 00 00 50 18 0C 70 3D 02 00 00
{255} normal block at 0x0000023D6E4030B0, 16 bytes long.
Data: <ð8@n= > F0 38 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023D6E403060, 16 bytes long.
Data: <È8@n= > C8 38 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023D6E3FD410, 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 0x0000023D6E403150, 16 bytes long.
Data: < 8@n= > A0 38 40 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000023D6E4038A0, 992 bytes long.
Data: <P1@n= Ô?n= > 50 31 40 6E 3D 02 00 00 10 D4 3F 6E 3D 02 00 00
{87} normal block at 0x0000023D6E3FD830, 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 0x0000023D6E3F6800, 16 bytes long.
Data: <Э?n= > D0 AD 3F 6E 3D 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000023D6E3FADD0, 40 bytes long.
Data: < h?n= 0Ø?n= > 00 68 3F 6E 3D 02 00 00 30 D8 3F 6E 3D 02 00 00
{64} normal block at 0x0000023D6E3F67B0, 16 bytes long.
Data: < ê #ö > 80 EA 7F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023D6E3F6CB0, 16 bytes long.
Data: <@é #ö > 40 E9 7F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023D6E3F6E90, 16 bytes long.
Data: <øW|#ö > F8 57 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023D6E3F60D0, 16 bytes long.
Data: <ØW|#ö > D8 57 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023D6E3F6940, 16 bytes long.
Data: <P |#ö > 50 04 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023D6E3F6710, 16 bytes long.
Data: <0 |#ö > 30 04 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023D6E3F6E40, 16 bytes long.
Data: <à |#ö > E0 02 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023D6E3F68A0, 16 bytes long.
Data: < |#ö > 10 04 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023D6E3F6490, 16 bytes long.
Data: <p |#ö > 70 04 7C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023D6E3F6B70, 16 bytes long.
Data: < Àz#ö > 18 C0 7A 23 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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