Task 38612848
| Name | MCL1_A20_A04_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND6430_0 |
| Workunit | 31565410 |
| Created | 16 Apr 2026, 12:40:29 UTC |
| Sent | 16 Apr 2026, 12:40:33 UTC |
| Report deadline | 21 Apr 2026, 12:40:33 UTC |
| Received | 16 Apr 2026, 15:04:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 2 hours 21 min 54 sec |
| CPU time | 2 hours 10 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,321.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 478.82 MB |
| Peak swap size | 8.07 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:34:32 (10360): wrapper (7.9.26016): starting
14:34:32 (10360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
14:34:33 (10360): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:34:33 (10360): 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.
tar: r0/checkpoint.xml: time stamp 2026-04-16 14:38:04 is 205.1775475 s in the future
tar: r1/checkpoint.xml: time stamp 2026-04-16 14:38:05 is 206.0493457 s in the future
tar: r10/checkpoint.xml: time stamp 2026-04-16 14:38:08 is 208.9246565 s in the future
tar: r11/checkpoint.xml: time stamp 2026-04-16 14:38:08 is 208.8010863 s in the future
tar: r12/checkpoint.xml: time stamp 2026-04-16 14:38:08 is 208.6728465 s in the future
tar: r13/checkpoint.xml: time stamp 2026-04-16 14:38:09 is 209.5428397 s in the future
tar: r14/checkpoint.xml: time stamp 2026-04-16 14:38:09 is 209.3978907 s in the future
tar: r15/checkpoint.xml: time stamp 2026-04-16 14:38:09 is 209.2653585 s in the future
tar: r16/checkpoint.xml: time stamp 2026-04-16 14:38:10 is 210.1231513 s in the future
tar: r17/checkpoint.xml: time stamp 2026-04-16 14:38:10 is 209.9988488 s in the future
tar: r18/checkpoint.xml: time stamp 2026-04-16 14:38:10 is 209.8732532 s in the future
tar: r19/checkpoint.xml: time stamp 2026-04-16 14:38:10 is 209.7363117 s in the future
tar: r2/checkpoint.xml: time stamp 2026-04-16 14:38:05 is 204.6122399 s in the future
tar: r20/checkpoint.xml: time stamp 2026-04-16 14:38:11 is 210.4684974 s in the future
tar: r21/checkpoint.xml: time stamp 2026-04-16 14:38:11 is 210.3329898 s in the future
tar: r3/checkpoint.xml: time stamp 2026-04-16 14:38:05 is 204.1955726 s in the future
tar: r4/checkpoint.xml: time stamp 2026-04-16 14:38:06 is 205.0668005 s in the future
tar: r5/checkpoint.xml: time stamp 2026-04-16 14:38:06 is 204.9404193 s in the future
tar: r6/checkpoint.xml: time stamp 2026-04-16 14:38:06 is 204.8134204 s in the future
tar: r7/checkpoint.xml: time stamp 2026-04-16 14:38:07 is 205.6856514 s in the future
tar: r8/checkpoint.xml: time stamp 2026-04-16 14:38:07 is 205.5403561 s in the future
tar: r9/checkpoint.xml: time stamp 2026-04-16 14:38:07 is 205.4231548 s in the future
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:55:51 (10360): C:/Windows/system32/cmd.exe exited; CPU time 7817.953125
16:55:51 (10360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 92068285 bytes.
Dumping objects ->
{3835225} normal block at 0x00000221789D4130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x00000221789D4210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x00000221789D40C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835192} normal block at 0x00000221789D41A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x00000221789D4050, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835150} normal block at 0x000002217A5C5F10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835139} normal block at 0x0000022178A1EC90, 141 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) : {3835136} normal block at 0x00000221789D04F0, 8 bytes long.
Data: < )z! > 00 00 29 7A 21 02 00 00
{3834539} normal block at 0x0000022178A1FF40, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000221789D04A0, 8 bytes long.
Data: < Ù›x! > 80 D9 9B 78 21 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000221789C0D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000221789C26E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000221789D4980, 16 bytes long.
Data: <x_ x! > 78 5F 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000221789D56F0, 16 bytes long.
Data: <P_ x! > 50 5F 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000221789D1810, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000221789D4F70, 16 bytes long.
Data: <(_ x! > 28 5F 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000221789D56A0, 16 bytes long.
Data: < _ x! > 00 5F 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000221789D4F20, 16 bytes long.
Data: <Ø^ x! > D8 5E 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000221789D4BB0, 16 bytes long.
Data: <°^ x! > B0 5E 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000221789BF100, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000221789D5240, 16 bytes long.
Data: < ð›x! > 98 F0 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000221789D09D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000221789D5600, 16 bytes long.
Data: <pð›x! > 70 F0 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000221789D51F0, 16 bytes long.
Data: <Hð›x! > 48 F0 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000221789D53D0, 16 bytes long.
Data: < ð›x! > 20 F0 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000221789D4E80, 16 bytes long.
Data: <øï›x! > F8 EF 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000221789D4A70, 16 bytes long.
Data: <Ðï›x! > D0 EF 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000221789D4DE0, 16 bytes long.
Data: <¨ï›x! > A8 EF 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000221789D1270, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000221789D55B0, 16 bytes long.
Data: < ï›x! > 80 EF 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000221789BEF80, 320 bytes long.
Data: <°U x! p x! > B0 55 9D 78 21 02 00 00 70 12 9D 78 21 02 00 00
{274} normal block at 0x00000221789D4ED0, 16 bytes long.
Data: < ^ x! > 90 5E 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000221789D5380, 16 bytes long.
Data: <h^ x! > 68 5E 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000221789D0E50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000221789D4D40, 16 bytes long.
Data: <@^ x! > 40 5E 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000221789D0F10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000221789D52E0, 16 bytes long.
Data: < ] x! > 88 5D 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000221789D4E30, 16 bytes long.
Data: <`] x! > 60 5D 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000221789D50B0, 16 bytes long.
Data: <8] x! > 38 5D 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221789D5420, 16 bytes long.
Data: < ] x! > 10 5D 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000221789D4930, 16 bytes long.
Data: <è\ x! > E8 5C 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000221789D48E0, 16 bytes long.
Data: <À\ x! > C0 5C 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000221789D4CF0, 16 bytes long.
Data: <0țx! > 30 C8 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000221789BC830, 40 bytes long.
Data: <ðL x! _\z! > F0 4C 9D 78 21 02 00 00 10 5F 5C 7A 21 02 00 00
{260} normal block at 0x00000221789D4AC0, 16 bytes long.
Data: < \ x! > A0 5C 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000221789D5650, 16 bytes long.
Data: <x\ x! > 78 5C 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000221789D15D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000221789D4C50, 16 bytes long.
Data: <P\ x! > 50 5C 9D 78 21 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000221789D5C50, 992 bytes long.
Data: <PL x! Ð x! > 50 4C 9D 78 21 02 00 00 D0 15 9D 78 21 02 00 00
{92} normal block at 0x00000221789D1870, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000221789D0130, 16 bytes long.
Data: <ð¾›x! > F0 BE 9B 78 21 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000221789BBEF0, 40 bytes long.
Data: <0 x! p x! > 30 01 9D 78 21 02 00 00 70 18 9D 78 21 02 00 00
{69} normal block at 0x00000221789CFAF0, 16 bytes long.
Data: < ê áö > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000221789D0220, 16 bytes long.
Data: <@é áö > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000221789CFD70, 16 bytes long.
Data: <øW}áö > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000221789CFD20, 16 bytes long.
Data: <ØW}áö > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000221789D0860, 16 bytes long.
Data: <P }áö > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000221789D0720, 16 bytes long.
Data: <0 }áö > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000221789D0540, 16 bytes long.
Data: <à }áö > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000221789CFE10, 16 bytes long.
Data: < }áö > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000221789CFC30, 16 bytes long.
Data: <p }áö > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000221789CFB90, 16 bytes long.
Data: < À{áö > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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