Task 38621141
| Name | PTP1B_A10_A22_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND1706_2 |
| Workunit | 31562410 |
| Created | 19 Apr 2026, 22:49:38 UTC |
| Sent | 19 Apr 2026, 22:49:45 UTC |
| Report deadline | 24 Apr 2026, 22:49:45 UTC |
| Received | 20 Apr 2026, 12:34:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631001 |
| Run time | 7 hours 27 min 27 sec |
| CPU time | 7 hours 11 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,077.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 601.29 MB |
| Peak swap size | 8.26 GB |
| Peak disk usage | 3.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:52:33 (21628): wrapper (7.9.26016): starting
18:52:33 (21628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A22_0.pdb
QB_A10_A22_0.xml
QB_A10_A22.inpcrd
QB_A10_A22_input.yaml
QB_A10_A22.pdb
QB_A10_A22.prmtop
QB_A10_A22_sys.xml
run.bat
run.sh
18:52:34 (21628): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:52:34 (21628): 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\1\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\1\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
02:17:25 (21628): C:/Windows/system32/cmd.exe exited; CPU time 25892.687500
02:17:25 (21628): 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: 414736755 bytes.
Dumping objects ->
{3835430} normal block at 0x0000027862A68560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835419} normal block at 0x0000027860B94650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835408} normal block at 0x0000027860B94C00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835397} normal block at 0x0000027860B945E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x0000027860B94B20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835355} normal block at 0x0000027862A78340, 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) : {3835342} normal block at 0x0000027860B8D890, 8 bytes long.
Data: < ax > 00 00 0B 61 78 02 00 00
{3833959} normal block at 0x0000027860B8DAC0, 8 bytes long.
Data: <`r¦bx > 60 72 A6 62 78 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027860B80BA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027860B81BE0, 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 0x0000027860B95FB0, 16 bytes long.
Data: <Ød¹`x > D8 64 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027860B956F0, 16 bytes long.
Data: <°d¹`x > B0 64 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027860B90D20, 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 0x0000027860B95F10, 16 bytes long.
Data: < d¹`x > 88 64 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027860B95650, 16 bytes long.
Data: <`d¹`x > 60 64 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027860B95380, 16 bytes long.
Data: <8d¹`x > 38 64 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027860B95EC0, 16 bytes long.
Data: < d¹`x > 10 64 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027860B946C0, 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 0x0000027860B95BA0, 16 bytes long.
Data: < ´·`x > 08 B4 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027860B90CC0, 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 0x0000027860B95420, 16 bytes long.
Data: <à³·`x > E0 B3 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027860B956A0, 16 bytes long.
Data: <¸³·`x > B8 B3 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027860B955B0, 16 bytes long.
Data: < ³·`x > 90 B3 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027860B95B50, 16 bytes long.
Data: <h³·`x > 68 B3 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027860B95A60, 16 bytes long.
Data: <@³·`x > 40 B3 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027860B95C90, 16 bytes long.
Data: < ³·`x > 18 B3 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027860B90960, 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 0x0000027860B95560, 16 bytes long.
Data: <ð²·`x > F0 B2 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027860B7B2F0, 320 bytes long.
Data: <`U¹`x ` ¹`x > 60 55 B9 60 78 02 00 00 60 09 B9 60 78 02 00 00
{275} normal block at 0x0000027860B95B00, 16 bytes long.
Data: <ðc¹`x > F0 63 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027860B95330, 16 bytes long.
Data: <Èc¹`x > C8 63 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027860B91320, 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 0x0000027860B95600, 16 bytes long.
Data: < c¹`x > A0 63 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027860B91020, 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 0x0000027860B953D0, 16 bytes long.
Data: <èb¹`x > E8 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027860B95F60, 16 bytes long.
Data: <Àb¹`x > C0 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027860B952E0, 16 bytes long.
Data: < b¹`x > 98 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027860B95A10, 16 bytes long.
Data: <pb¹`x > 70 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027860B95510, 16 bytes long.
Data: <Hb¹`x > 48 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027860B95290, 16 bytes long.
Data: < b¹`x > 20 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027860B96000, 16 bytes long.
Data: < G¹`x > A0 47 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027860B947A0, 40 bytes long.
Data: < `¹`x @ƒ§bx > 00 60 B9 60 78 02 00 00 40 83 A7 62 78 02 00 00
{261} normal block at 0x0000027860B95AB0, 16 bytes long.
Data: < b¹`x > 00 62 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027860B959C0, 16 bytes long.
Data: <Øa¹`x > D8 61 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027860B906C0, 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 0x0000027860B95E70, 16 bytes long.
Data: <°a¹`x > B0 61 B9 60 78 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027860B961B0, 992 bytes long.
Data: <p^¹`x À ¹`x > 70 5E B9 60 78 02 00 00 C0 06 B9 60 78 02 00 00
{93} normal block at 0x0000027860B90780, 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 0x0000027860B8DA70, 16 bytes long.
Data: <pÅ·`x > 70 C5 B7 60 78 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027860B7C570, 40 bytes long.
Data: <pÚ¸`x ¹`x > 70 DA B8 60 78 02 00 00 80 07 B9 60 78 02 00 00
{70} normal block at 0x0000027860B8D1B0, 16 bytes long.
Data: < ê Ó÷ > 80 EA A0 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027860B8D840, 16 bytes long.
Data: <@é Ó÷ > 40 E9 A0 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027860B8D7F0, 16 bytes long.
Data: <øW Ó÷ > F8 57 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027860B8D980, 16 bytes long.
Data: <ØW Ó÷ > D8 57 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027860B8D020, 16 bytes long.
Data: <P Ó÷ > 50 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027860B8D160, 16 bytes long.
Data: <0 Ó÷ > 30 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027860B8D7A0, 16 bytes long.
Data: <à Ó÷ > E0 02 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027860B8CF30, 16 bytes long.
Data: < Ó÷ > 10 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027860B8D9D0, 16 bytes long.
Data: <p Ó÷ > 70 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027860B8D2F0, 16 bytes long.
Data: < À›Ó÷ > 18 C0 9B D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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