Task 38644806
| Name | shp2_A20_A11_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND6166_0 |
| Workunit | 31590111 |
| Created | 9 May 2026, 17:35:54 UTC |
| Sent | 9 May 2026, 17:36:01 UTC |
| Report deadline | 14 May 2026, 17:36:01 UTC |
| Received | 9 May 2026, 21:55:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648534 |
| Run time | 4 hours 19 min 2 sec |
| CPU time | 4 hours 18 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,779.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 922.17 MB |
| Peak swap size | 8.83 GB |
| Peak disk usage | 4.22 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:37:06 (26372): wrapper (7.9.26016): starting
19:37:06 (26372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
19:37:07 (26372): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:37:07 (26372): 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\4\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\4\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
23:55:17 (26372): C:/Windows/system32/cmd.exe exited; CPU time 15531.734375
23:55:17 (26372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 246078415 bytes.
Dumping objects ->
{3835244} normal block at 0x000002B48246C6D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x000002B48246CBA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000002B48246CAC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835211} normal block at 0x000002B480835330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000002B4808353A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835169} normal block at 0x000002B4824B8AC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x000002B4824CEFC0, 102 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) : {3835155} normal block at 0x000002B48082D220, 8 bytes long.
Data: < ´ > 00 00 80 80 B4 02 00 00
{3834547} normal block at 0x000002B4824CE4C0, 102 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 0x000002B48082D4F0, 8 bytes long.
Data: <À7Q‚´ > C0 37 51 82 B4 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B480820CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002B480821E30, 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 0x000002B480836280, 16 bytes long.
Data: < kƒ ´ > 18 6B 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B4808360F0, 16 bytes long.
Data: <ðjƒ ´ > F0 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B4808312B0, 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 0x000002B480835AB0, 16 bytes long.
Data: <Èjƒ ´ > C8 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B480835FB0, 16 bytes long.
Data: < jƒ ´ > A0 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B480836320, 16 bytes long.
Data: <xjƒ ´ > 78 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B480835E70, 16 bytes long.
Data: <Pjƒ ´ > 50 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B480835090, 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 0x000002B4808360A0, 16 bytes long.
Data: <hý ´ > 68 FD 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B480830D70, 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 0x000002B480836410, 16 bytes long.
Data: <@ý ´ > 40 FD 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B480836230, 16 bytes long.
Data: < ý ´ > 18 FD 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B4808365F0, 16 bytes long.
Data: <ðü ´ > F0 FC 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B480835A60, 16 bytes long.
Data: <Èü ´ > C8 FC 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B4808359C0, 16 bytes long.
Data: < ü ´ > A0 FC 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B480835F60, 16 bytes long.
Data: <xü ´ > 78 FC 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B480831250, 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 0x000002B480835BF0, 16 bytes long.
Data: <Pü ´ > 50 FC 81 80 B4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B48081FC50, 320 bytes long.
Data: <ð[ƒ ´ P ƒ ´ > F0 5B 83 80 B4 02 00 00 50 12 83 80 B4 02 00 00
{277} normal block at 0x000002B480836730, 16 bytes long.
Data: <0jƒ ´ > 30 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B480835D80, 16 bytes long.
Data: < jƒ ´ > 08 6A 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B480831190, 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 0x000002B4808366E0, 16 bytes long.
Data: <àiƒ ´ > E0 69 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B480830DD0, 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 0x000002B480835F10, 16 bytes long.
Data: <(iƒ ´ > 28 69 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B4808365A0, 16 bytes long.
Data: < iƒ ´ > 00 69 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B480836550, 16 bytes long.
Data: <Øhƒ ´ > D8 68 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B480836500, 16 bytes long.
Data: <°hƒ ´ > B0 68 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B480836640, 16 bytes long.
Data: < hƒ ´ > 88 68 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B4808364B0, 16 bytes long.
Data: <`hƒ ´ > 60 68 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B480836690, 16 bytes long.
Data: < Tƒ ´ > 80 54 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B480835480, 40 bytes long.
Data: < fƒ ´ ÀŠK‚´ > 90 66 83 80 B4 02 00 00 C0 8A 4B 82 B4 02 00 00
{263} normal block at 0x000002B480836370, 16 bytes long.
Data: <@hƒ ´ > 40 68 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B480835EC0, 16 bytes long.
Data: < hƒ ´ > 18 68 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B480831130, 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 0x000002B480836050, 16 bytes long.
Data: <ðgƒ ´ > F0 67 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B4808367F0, 992 bytes long.
Data: <P`ƒ ´ 0 ƒ ´ > 50 60 83 80 B4 02 00 00 30 11 83 80 B4 02 00 00
{95} normal block at 0x000002B480831910, 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 0x000002B48082DF90, 16 bytes long.
Data: < Qƒ ´ > 00 51 83 80 B4 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002B480835100, 40 bytes long.
Data: < ß‚ ´ ƒ ´ > 90 DF 82 80 B4 02 00 00 10 19 83 80 B4 02 00 00
{72} normal block at 0x000002B48082DA90, 16 bytes long.
Data: < êý ÷ > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002B48082D450, 16 bytes long.
Data: <@éý ÷ > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B48082DC70, 16 bytes long.
Data: <øWú ÷ > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B48082D180, 16 bytes long.
Data: <ØWú ÷ > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B48082DC20, 16 bytes long.
Data: <P ú ÷ > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B48082E080, 16 bytes long.
Data: <0 ú ÷ > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B48082D7C0, 16 bytes long.
Data: <à ú ÷ > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B48082D310, 16 bytes long.
Data: < ú ÷ > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B48082E0D0, 16 bytes long.
Data: <p ú ÷ > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B48082DFE0, 16 bytes long.
Data: < Àø ÷ > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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