Task 38612564
| Name | MCL1_A24_A32_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND7805_0 |
| Workunit | 31565158 |
| Created | 16 Apr 2026, 8:50:27 UTC |
| Sent | 16 Apr 2026, 8:50:32 UTC |
| Report deadline | 21 Apr 2026, 8:50:32 UTC |
| Received | 16 Apr 2026, 11:33:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 2 hours 42 min 30 sec |
| CPU time | 2 hours 37 min 28 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 | 483.32 MB |
| Peak swap size | 8.07 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:43:28 (4580): wrapper (7.9.26016): starting
10:43:28 (4580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
10:43:29 (4580): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:43:29 (4580): 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 10:49:26 is 351.2823914 s in the future
tar: r1/checkpoint.xml: time stamp 2026-04-16 10:49:26 is 351.1499317 s in the future
tar: r10/checkpoint.xml: time stamp 2026-04-16 10:49:29 is 354.0213221 s in the future
tar: r11/checkpoint.xml: time stamp 2026-04-16 10:49:29 is 353.8902102 s in the future
tar: r12/checkpoint.xml: time stamp 2026-04-16 10:49:29 is 353.7492172 s in the future
tar: r13/checkpoint.xml: time stamp 2026-04-16 10:49:30 is 354.6225719 s in the future
tar: r14/checkpoint.xml: time stamp 2026-04-16 10:49:30 is 354.4939846 s in the future
tar: r15/checkpoint.xml: time stamp 2026-04-16 10:49:30 is 354.3673278 s in the future
tar: r16/checkpoint.xml: time stamp 2026-04-16 10:49:31 is 355.2413992 s in the future
tar: r17/checkpoint.xml: time stamp 2026-04-16 10:49:31 is 355.0972946 s in the future
tar: r18/checkpoint.xml: time stamp 2026-04-16 10:49:31 is 354.9664677 s in the future
tar: r19/checkpoint.xml: time stamp 2026-04-16 10:49:31 is 354.8394066 s in the future
tar: r2/checkpoint.xml: time stamp 2026-04-16 10:49:27 is 350.7079843 s in the future
tar: r20/checkpoint.xml: time stamp 2026-04-16 10:49:32 is 355.5775621 s in the future
tar: r21/checkpoint.xml: time stamp 2026-04-16 10:49:32 is 355.4345579 s in the future
tar: r3/checkpoint.xml: time stamp 2026-04-16 10:49:27 is 350.30575 s in the future
tar: r4/checkpoint.xml: time stamp 2026-04-16 10:49:27 is 350.1777322 s in the future
tar: r5/checkpoint.xml: time stamp 2026-04-16 10:49:27 is 350.0504838 s in the future
tar: r6/checkpoint.xml: time stamp 2026-04-16 10:49:28 is 350.9212496 s in the future
tar: r7/checkpoint.xml: time stamp 2026-04-16 10:49:28 is 350.7753177 s in the future
tar: r8/checkpoint.xml: time stamp 2026-04-16 10:49:28 is 350.6483121 s in the future
tar: r9/checkpoint.xml: time stamp 2026-04-16 10:49:29 is 351.530596 s in the future
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:25:24 (4580): C:/Windows/system32/cmd.exe exited; CPU time 9448.203125
13:25:24 (4580): 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: 101061455 bytes.
Dumping objects ->
{3835225} normal block at 0x000001C909116FF0, 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 0x000001C909117290, 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 0x000001C909116F80, 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 0x000001C9091171B0, 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 0x000001C909116D50, 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 0x000001C90ADC94D0, 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 0x000001C90917B8A0, 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 0x000001C9091116F0, 8 bytes long.
Data: < § É > 00 00 A7 0A C9 01 00 00
{3834539} normal block at 0x000001C90917BA40, 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 0x000001C9091116A0, 8 bytes long.
Data: < Hâ É > 20 48 E2 0A C9 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C909100650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C909102530, 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 0x000001C909116610, 16 bytes long.
Data: <Èw É > C8 77 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C909116390, 16 bytes long.
Data: < w É > A0 77 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C909112520, 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 0x000001C909116200, 16 bytes long.
Data: <xw É > 78 77 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C909115CB0, 16 bytes long.
Data: <Pw É > 50 77 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C909115F80, 16 bytes long.
Data: <(w É > 28 77 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C909115C60, 16 bytes long.
Data: < w É > 00 77 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C909116DC0, 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 0x000001C909115C10, 16 bytes long.
Data: <è¶ É > E8 B6 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C9091124C0, 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 0x000001C909115B20, 16 bytes long.
Data: <À¶ É > C0 B6 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C909115F30, 16 bytes long.
Data: < ¶ É > 98 B6 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C909115D00, 16 bytes long.
Data: <p¶ É > 70 B6 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C909116700, 16 bytes long.
Data: <H¶ É > 48 B6 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C909115DF0, 16 bytes long.
Data: < ¶ É > 20 B6 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C9091162A0, 16 bytes long.
Data: <øµ É > F8 B5 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C909111980, 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 0x000001C909115BC0, 16 bytes long.
Data: <е É > D0 B5 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C9090FB5D0, 320 bytes long.
Data: <À[ É É > C0 5B 11 09 C9 01 00 00 80 19 11 09 C9 01 00 00
{274} normal block at 0x000001C909116A20, 16 bytes long.
Data: <àv É > E0 76 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C9091169D0, 16 bytes long.
Data: <¸v É > B8 76 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C909111800, 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 0x000001C909116430, 16 bytes long.
Data: < v É > 90 76 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C9091122E0, 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 0x000001C909115EE0, 16 bytes long.
Data: <Øu É > D8 75 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C909116A70, 16 bytes long.
Data: <°u É > B0 75 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C909116160, 16 bytes long.
Data: < u É > 88 75 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C9091167A0, 16 bytes long.
Data: <`u É > 60 75 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C909116980, 16 bytes long.
Data: <8u É > 38 75 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C909115D50, 16 bytes long.
Data: < u É > 10 75 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C909116750, 16 bytes long.
Data: < n É > A0 6E 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C909116EA0, 40 bytes long.
Data: <Pg É Ð”Ü É > 50 67 11 09 C9 01 00 00 D0 94 DC 0A C9 01 00 00
{260} normal block at 0x000001C909116930, 16 bytes long.
Data: <ðt É > F0 74 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C9091162F0, 16 bytes long.
Data: <Èt É > C8 74 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C909111920, 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 0x000001C909116660, 16 bytes long.
Data: < t É > A0 74 11 09 C9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C9091174A0, 992 bytes long.
Data: <`f É É > 60 66 11 09 C9 01 00 00 20 19 11 09 C9 01 00 00
{92} normal block at 0x000001C9091119E0, 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 0x000001C909110980, 16 bytes long.
Data: <°Ë É > B0 CB 0F 09 C9 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C9090FCBB0, 40 bytes long.
Data: < É à É > 80 09 11 09 C9 01 00 00 E0 19 11 09 C9 01 00 00
{69} normal block at 0x000001C909111470, 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 0x000001C909111740, 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 0x000001C909110C50, 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 0x000001C909110B60, 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 0x000001C9091109D0, 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 0x000001C909111420, 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 0x000001C909110AC0, 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 0x000001C909110F70, 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 0x000001C909110930, 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 0x000001C909110890, 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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