Task 38610393
| Name | MCL1_A06_A34_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND5593_2 |
| Workunit | 31563015 |
| Created | 15 Apr 2026, 9:29:36 UTC |
| Sent | 15 Apr 2026, 9:29:42 UTC |
| Report deadline | 20 Apr 2026, 9:29:42 UTC |
| Received | 15 Apr 2026, 11:27:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 1 hours 51 min 21 sec |
| CPU time | 1 hours 51 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,585.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 509.86 MB |
| Peak swap size | 12.84 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:31:53 (15064): wrapper (7.9.26016): starting
04:31:53 (15064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A34_0.pdb
QB_A06_A34_0.xml
QB_A06_A34.inpcrd
QB_A06_A34_input.yaml
QB_A06_A34.pdb
QB_A06_A34.prmtop
QB_A06_A34_sys.xml
run.bat
run.sh
04:31:54 (15064): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:31:54 (15064): 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 'M:\BOINC\slots\30\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 'M:\BOINC\slots\30\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
06:25:18 (15064): C:/Windows/system32/cmd.exe exited; CPU time 6681.015625
06:25:18 (15064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 100251253 bytes.
Dumping objects ->
{3835623} normal block at 0x000002676F845330, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835612} normal block at 0x00000267716D0450, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835601} normal block at 0x00000267716D09F0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835590} normal block at 0x00000267716D06F0, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835579} normal block at 0x00000267716D0870, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835548} normal block at 0x000002676F844CA0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835537} normal block at 0x000002676F8AA7F0, 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) : {3835534} normal block at 0x000002676F83D4C0, 8 bytes long.
Data: < og > 00 00 81 6F 67 02 00 00
{3834734} normal block at 0x000002676F8A9F00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002676F83E0A0, 8 bytes long.
Data: <ÀØ‚og > C0 D8 82 6F 67 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002676F831300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002676F831A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002676F845930, 16 bytes long.
Data: <(k„og > 28 6B 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002676F845F70, 16 bytes long.
Data: < k„og > 00 6B 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002676F83FF80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002676F846240, 16 bytes long.
Data: <Øj„og > D8 6A 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002676F845E30, 16 bytes long.
Data: <°j„og > B0 6A 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002676F845B60, 16 bytes long.
Data: < j„og > 88 6A 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002676F845F20, 16 bytes long.
Data: <`j„og > 60 6A 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002676F844FB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002676F8462E0, 16 bytes long.
Data: <(ô‚og > 28 F4 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002676F83FC80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002676F846060, 16 bytes long.
Data: < ô‚og > 00 F4 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002676F8461F0, 16 bytes long.
Data: <Øó‚og > D8 F3 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002676F846150, 16 bytes long.
Data: <°ó‚og > B0 F3 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002676F8466F0, 16 bytes long.
Data: < ó‚og > 88 F3 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002676F8466A0, 16 bytes long.
Data: <`ó‚og > 60 F3 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002676F846420, 16 bytes long.
Data: <8ó‚og > 38 F3 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002676F840220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002676F846100, 16 bytes long.
Data: < ó‚og > 10 F3 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002676F82F310, 320 bytes long.
Data: < a„og „og > 00 61 84 6F 67 02 00 00 20 02 84 6F 67 02 00 00
{277} normal block at 0x000002676F845D90, 16 bytes long.
Data: <@j„og > 40 6A 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002676F846560, 16 bytes long.
Data: < j„og > 18 6A 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002676F83F800, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002676F846010, 16 bytes long.
Data: <ði„og > F0 69 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002676F840340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002676F845E80, 16 bytes long.
Data: <8i„og > 38 69 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002676F845CA0, 16 bytes long.
Data: < i„og > 10 69 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002676F846600, 16 bytes long.
Data: <èh„og > E8 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002676F845CF0, 16 bytes long.
Data: <Àh„og > C0 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002676F846790, 16 bytes long.
Data: < h„og > 98 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002676F845FC0, 16 bytes long.
Data: <ph„og > 70 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002676F846510, 16 bytes long.
Data: <àQ„og > E0 51 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002676F8451E0, 40 bytes long.
Data: < e„og  L„og > 10 65 84 6F 67 02 00 00 A0 4C 84 6F 67 02 00 00
{263} normal block at 0x000002676F8460B0, 16 bytes long.
Data: <Ph„og > 50 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002676F8465B0, 16 bytes long.
Data: <(h„og > 28 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002676F83FE00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002676F846330, 16 bytes long.
Data: < h„og > 00 68 84 6F 67 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002676F846800, 992 bytes long.
Data: <0c„og þƒog > 30 63 84 6F 67 02 00 00 00 FE 83 6F 67 02 00 00
{95} normal block at 0x000002676F83F8C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002676F83D470, 16 bytes long.
Data: <0ð‚og > 30 F0 82 6F 67 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002676F82F030, 40 bytes long.
Data: <pÔƒog Àøƒog > 70 D4 83 6F 67 02 00 00 C0 F8 83 6F 67 02 00 00
{72} normal block at 0x000002676F83DBF0, 16 bytes long.
Data: < êž×÷ > 80 EA 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002676F83E140, 16 bytes long.
Data: <@éž×÷ > 40 E9 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002676F83DE20, 16 bytes long.
Data: <øW›×÷ > F8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002676F83E230, 16 bytes long.
Data: <ØW›×÷ > D8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002676F83D650, 16 bytes long.
Data: <P ›×÷ > 50 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002676F83D380, 16 bytes long.
Data: <0 ›×÷ > 30 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002676F83DCE0, 16 bytes long.
Data: <à ›×÷ > E0 02 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002676F83D8D0, 16 bytes long.
Data: < ›×÷ > 10 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002676F83D880, 16 bytes long.
Data: <p ›×÷ > 70 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002676F83D830, 16 bytes long.
Data: < À ×÷ > 18 C0 99 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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