Task 38610514
| Name | MCL1_A26_A08_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND0889_1 |
| Workunit | 31563390 |
| Created | 15 Apr 2026, 10:39:46 UTC |
| Sent | 15 Apr 2026, 10:40:06 UTC |
| Report deadline | 20 Apr 2026, 10:40:06 UTC |
| Received | 15 Apr 2026, 14:05:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649549 |
| Run time | 2 hours 39 min 17 sec |
| CPU time | 2 hours 39 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,660.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 516.81 MB |
| Peak swap size | 9.64 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:55:24 (8028): wrapper (7.9.26016): starting
03:55:24 (8028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
03:55:25 (8028): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:55:25 (8028): 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\15\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\15\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
06:37:47 (8028): C:/Windows/system32/cmd.exe exited; CPU time 9557.734375
06:37:47 (8028): 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: 145063407 bytes.
Dumping objects ->
{3835503} normal block at 0x00000275855B5170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835492} normal block at 0x00000275855B51E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x00000275855B5790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835470} normal block at 0x00000275855B56B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x00000275855B5100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835428} normal block at 0x0000027587356960, 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) : {3835415} normal block at 0x00000275855ADD60, 8 bytes long.
Data: < U…u > 00 00 55 85 75 02 00 00
{3833953} normal block at 0x00000275855ADEF0, 8 bytes long.
Data: <På ‡u > 50 E5 16 87 75 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000275855A0A90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000275855A1CC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000275855B65C0, 16 bytes long.
Data: < k[…u > 88 6B 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000275855B63E0, 16 bytes long.
Data: <`k[…u > 60 6B 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000275855B13E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000275855B6200, 16 bytes long.
Data: <8k[…u > 38 6B 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000275855B6390, 16 bytes long.
Data: < k[…u > 10 6B 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000275855B5FD0, 16 bytes long.
Data: <èj[…u > E8 6A 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000275855B5F80, 16 bytes long.
Data: <Àj[…u > C0 6A 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000275855B5640, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000275855B62F0, 16 bytes long.
Data: <8óY…u > 38 F3 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000275855B12C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000275855B5F30, 16 bytes long.
Data: < óY…u > 10 F3 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000275855B61B0, 16 bytes long.
Data: <èòY…u > E8 F2 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000275855B5D00, 16 bytes long.
Data: <ÀòY…u > C0 F2 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000275855B5EE0, 16 bytes long.
Data: < òY…u > 98 F2 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000275855B5E40, 16 bytes long.
Data: <pòY…u > 70 F2 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000275855B6750, 16 bytes long.
Data: <HòY…u > 48 F2 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000275855B14A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000275855B6110, 16 bytes long.
Data: < òY…u > 20 F2 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002758559F220, 320 bytes long.
Data: < a[…u   […u > 10 61 5B 85 75 02 00 00 A0 14 5B 85 75 02 00 00
{272} normal block at 0x00000275855B5DA0, 16 bytes long.
Data: < j[…u > A0 6A 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000275855B6070, 16 bytes long.
Data: <xj[…u > 78 6A 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000275855B11A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000275855B5C10, 16 bytes long.
Data: <Pj[…u > 50 6A 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000275855B0F00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000275855B6660, 16 bytes long.
Data: < i[…u > 98 69 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000275855B6520, 16 bytes long.
Data: <pi[…u > 70 69 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000275855B6020, 16 bytes long.
Data: <Hi[…u > 48 69 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000275855B5DF0, 16 bytes long.
Data: < i[…u > 20 69 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000275855B6700, 16 bytes long.
Data: <øh[…u > F8 68 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000275855B5940, 16 bytes long.
Data: <Ðh[…u > D0 68 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000275855B6160, 16 bytes long.
Data: <PR[…u > 50 52 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000275855B5250, 40 bytes long.
Data: <`a[…u `i5‡u > 60 61 5B 85 75 02 00 00 60 69 35 87 75 02 00 00
{258} normal block at 0x00000275855B5B70, 16 bytes long.
Data: <°h[…u > B0 68 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000275855B60C0, 16 bytes long.
Data: < h[…u > 88 68 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000275855B0D80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000275855B5CB0, 16 bytes long.
Data: <`h[…u > 60 68 5B 85 75 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000275855B6860, 992 bytes long.
Data: <°\[…u […u > B0 5C 5B 85 75 02 00 00 80 0D 5B 85 75 02 00 00
{90} normal block at 0x00000275855B1800, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000275855AD680, 16 bytes long.
Data: < ïY…u > 20 EF 59 85 75 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002758559EF20, 40 bytes long.
Data: < ÖZ…u […u > 80 D6 5A 85 75 02 00 00 00 18 5B 85 75 02 00 00
{67} normal block at 0x00000275855AD7C0, 16 bytes long.
Data: < êG«ö > 80 EA 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000275855AD4A0, 16 bytes long.
Data: <@éG«ö > 40 E9 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000275855ADB80, 16 bytes long.
Data: <øWD«ö > F8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000275855AD220, 16 bytes long.
Data: <ØWD«ö > D8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000275855AD540, 16 bytes long.
Data: <P D«ö > 50 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000275855AE030, 16 bytes long.
Data: <0 D«ö > 30 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000275855ADEA0, 16 bytes long.
Data: <à D«ö > E0 02 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000275855AD180, 16 bytes long.
Data: < D«ö > 10 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000275855AD810, 16 bytes long.
Data: <p D«ö > 70 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000275855ADE50, 16 bytes long.
Data: < ÀB«ö > 18 C0 42 AB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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