Task 38600817
| Name | MCL1_A38_A24_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND0797_1 |
| Workunit | 31554454 |
| Created | 9 Apr 2026, 7:35:34 UTC |
| Sent | 9 Apr 2026, 7:35:39 UTC |
| Report deadline | 14 Apr 2026, 7:35:39 UTC |
| Received | 9 Apr 2026, 18:13:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648946 |
| Run time | 2 hours 16 min 18 sec |
| CPU time | 2 hours 12 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,877.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 495.52 MB |
| Peak swap size | 5.07 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:45:12 (12476): wrapper (7.9.26016): starting
09:45:12 (12476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
09:45:13 (12476): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:45:13 (12476): 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\10\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\10\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:00:30 (12476): C:/Windows/system32/cmd.exe exited; CPU time 7929.906250
12:00:30 (12476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 170678121 bytes.
Dumping objects ->
{3835311} normal block at 0x0000020887A954E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x0000020887A95080, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x0000020887A95550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x0000020887A95160, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x0000020887A95630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x00000208896BB180, 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) : {3835223} normal block at 0x0000020887A8DDB0, 8 bytes long.
Data: < ç‡ > 00 00 E7 87 08 02 00 00
{3833959} normal block at 0x0000020887A8D6D0, 8 bytes long.
Data: <Àا‡ > C0 D8 A7 87 08 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020887A81560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020887A82690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000020887A962C0, 16 bytes long.
Data: <(n©‡ > 28 6E A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020887A96040, 16 bytes long.
Data: < n©‡ > 00 6E A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020887A912B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000020887A969F0, 16 bytes long.
Data: <Øm©‡ > D8 6D A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020887A96720, 16 bytes long.
Data: <°m©‡ > B0 6D A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020887A95F50, 16 bytes long.
Data: < m©‡ > 88 6D A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020887A95F00, 16 bytes long.
Data: <`m©‡ > 60 6D A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020887A95240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000020887A96400, 16 bytes long.
Data: < +¨‡ > 08 2B A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020887A91B50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000020887A96680, 16 bytes long.
Data: <à*¨‡ > E0 2A A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020887A96630, 16 bytes long.
Data: <¸*¨‡ > B8 2A A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020887A963B0, 16 bytes long.
Data: < *¨‡ > 90 2A A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020887A966D0, 16 bytes long.
Data: <h*¨‡ > 68 2A A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020887A95B90, 16 bytes long.
Data: <@*¨‡ > 40 2A A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020887A96950, 16 bytes long.
Data: < *¨‡ > 18 2A A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020887A917F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000020887A95E60, 16 bytes long.
Data: <ð)¨‡ > F0 29 A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020887A829F0, 320 bytes long.
Data: <`^©‡ 𠩇 > 60 5E A9 87 08 02 00 00 F0 17 A9 87 08 02 00 00
{275} normal block at 0x0000020887A96360, 16 bytes long.
Data: <@m©‡ > 40 6D A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020887A96270, 16 bytes long.
Data: < m©‡ > 18 6D A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020887A914F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000020887A964F0, 16 bytes long.
Data: <ðl©‡ > F0 6C A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020887A91D30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000020887A96220, 16 bytes long.
Data: <8l©‡ > 38 6C A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020887A964A0, 16 bytes long.
Data: < l©‡ > 10 6C A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020887A95B40, 16 bytes long.
Data: <èk©‡ > E8 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020887A95FF0, 16 bytes long.
Data: <Àk©‡ > C0 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020887A961D0, 16 bytes long.
Data: < k©‡ > 98 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020887A965E0, 16 bytes long.
Data: <pk©‡ > 70 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020887A96450, 16 bytes long.
Data: < S©‡ > 20 53 A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020887A95320, 40 bytes long.
Data: <Pd©‡ ±k‰ > 50 64 A9 87 08 02 00 00 80 B1 6B 89 08 02 00 00
{261} normal block at 0x0000020887A96310, 16 bytes long.
Data: <Pk©‡ > 50 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020887A96180, 16 bytes long.
Data: <(k©‡ > 28 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020887A91E50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000020887A95D70, 16 bytes long.
Data: < k©‡ > 00 6B A9 87 08 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020887A96B00, 992 bytes long.
Data: <p]©‡ P ©‡ > 70 5D A9 87 08 02 00 00 50 1E A9 87 08 02 00 00
{93} normal block at 0x0000020887A915B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000020887A8D5E0, 16 bytes long.
Data: <P ¨‡ > 50 05 A8 87 08 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000020887A80550, 40 bytes long.
Data: <àÕ¨‡ ° ©‡ > E0 D5 A8 87 08 02 00 00 B0 15 A9 87 08 02 00 00
{70} normal block at 0x0000020887A8D400, 16 bytes long.
Data: < êk×÷ > 80 EA 6B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020887A8DB30, 16 bytes long.
Data: <@ék×÷ > 40 E9 6B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020887A8D450, 16 bytes long.
Data: <øWh×÷ > F8 57 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020887A8D590, 16 bytes long.
Data: <ØWh×÷ > D8 57 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020887A8DBD0, 16 bytes long.
Data: <P h×÷ > 50 04 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020887A8DA90, 16 bytes long.
Data: <0 h×÷ > 30 04 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020887A8DD60, 16 bytes long.
Data: <à h×÷ > E0 02 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020887A8D4A0, 16 bytes long.
Data: < h×÷ > 10 04 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020887A8D770, 16 bytes long.
Data: <p h×÷ > 70 04 68 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020887A8DE50, 16 bytes long.
Data: < Àf×÷ > 18 C0 66 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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