Task 38596004
| Name | p38_A01_A05_r0_5-QUICO_ATM_GAFF2_LOMAP_P38_2-4-6-RND4589_0 |
| Workunit | 31552109 |
| Created | 1 Mar 2026, 5:22:13 UTC |
| Sent | 1 Mar 2026, 5:22:17 UTC |
| Report deadline | 6 Mar 2026, 5:22:17 UTC |
| Received | 3 Mar 2026, 15:59:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647641 |
| Run time | 2 days 10 hours 35 min 26 sec |
| CPU time | 2 days 0 hours 39 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.62 MB |
| Peak swap size | 6.72 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:25:07 (4956): wrapper (7.9.26016): starting
23:25:07 (4956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05_equil.pdb
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05_mdlambda.pdb
QB_A01_A05_min.pdb
QB_A01_A05_npt.pdb
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
QB_A01_A05_therm.pdb
run.bat
run.sh
23:25:10 (4956): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:25:10 (4956): 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
09:59:07 (4956): C:/Windows/system32/cmd.exe exited; CPU time 175159.890625
09:59:07 (4956): 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: 3304281617 bytes.
Dumping objects ->
{3835191} normal block at 0x0000013E1FC16F50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x0000013E1FC16380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x0000013E1FC16EE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835158} normal block at 0x0000013E1FC170A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x0000013E1FC16700, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835116} normal block at 0x0000013E21725100, 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) : {3835103} normal block at 0x0000013E1FBE8830, 8 bytes long.
Data: < ¼ > > 00 00 BC 1F 3E 01 00 00
{3833953} normal block at 0x0000013E1FBE8880, 8 bytes long.
Data: <à x!> > E0 1B 78 21 3E 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000013E1FBF1B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013E1FBDE4B0, 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 0x0000013E1FBF3110, 16 bytes long.
Data: <HA¿ > > 48 41 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013E1FBF32A0, 16 bytes long.
Data: < A¿ > > 20 41 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013E1FBEE000, 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 0x0000013E1FBF3160, 16 bytes long.
Data: <ø@¿ > > F8 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013E1FBF3200, 16 bytes long.
Data: <Ð@¿ > > D0 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013E1FBF32F0, 16 bytes long.
Data: <¨@¿ > > A8 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013E1FBF3980, 16 bytes long.
Data: < @¿ > > 80 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013E1FBECA20, 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 0x0000013E1FBF2FD0, 16 bytes long.
Data: <Øܾ > > D8 DC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013E1FBEE480, 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 0x0000013E1FBF3430, 16 bytes long.
Data: <°Ü¾ > > B0 DC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013E1FBF3B60, 16 bytes long.
Data: < ܾ > > 88 DC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013E1FBF3C00, 16 bytes long.
Data: <`ܾ > > 60 DC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013E1FBF3750, 16 bytes long.
Data: <8ܾ > > 38 DC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013E1FBF3A20, 16 bytes long.
Data: < ܾ > > 10 DC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013E1FBF36B0, 16 bytes long.
Data: <èÛ¾ > > E8 DB BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013E1FBEEEA0, 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 0x0000013E1FBF3390, 16 bytes long.
Data: <ÀÛ¾ > > C0 DB BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013E1FBEDBC0, 320 bytes long.
Data: < 3¿ >  î¾ > > 90 33 BF 1F 3E 01 00 00 A0 EE BE 1F 3E 01 00 00
{272} normal block at 0x0000013E1FBF3B10, 16 bytes long.
Data: <`@¿ > > 60 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013E1FBF3890, 16 bytes long.
Data: <8@¿ > > 38 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013E1FBEE120, 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 0x0000013E1FBF3250, 16 bytes long.
Data: < @¿ > > 10 40 BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013E1FBEEC60, 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 0x0000013E1FBF2E40, 16 bytes long.
Data: <X?¿ > > 58 3F BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013E1FBF33E0, 16 bytes long.
Data: <0?¿ > > 30 3F BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013E1FBF2F80, 16 bytes long.
Data: < ?¿ > > 08 3F BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013E1FBF2DF0, 16 bytes long.
Data: <à>¿ > > E0 3E BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013E1FBF3AC0, 16 bytes long.
Data: <¸>¿ > > B8 3E BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013E1FBF2F30, 16 bytes long.
Data: < >¿ > > 90 3E BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013E1FBF3570, 16 bytes long.
Data: <P̾ > > 50 CC BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013E1FBECC50, 40 bytes long.
Data: <p5¿ > Qr!> > 70 35 BF 1F 3E 01 00 00 00 51 72 21 3E 01 00 00
{258} normal block at 0x0000013E1FBF3520, 16 bytes long.
Data: <p>¿ > > 70 3E BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000013E1FBF2E90, 16 bytes long.
Data: <H>¿ > > 48 3E BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000013E1FBEEE40, 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 0x0000013E1FBF3340, 16 bytes long.
Data: < >¿ > > 20 3E BF 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000013E1FBF3E20, 992 bytes long.
Data: <@3¿ > @î¾ > > 40 33 BF 1F 3E 01 00 00 40 EE BE 1F 3E 01 00 00
{90} normal block at 0x0000013E1FBEE060, 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 0x0000013E1FBE81A0, 16 bytes long.
Data: < ʾ > > 90 CA BE 1F 3E 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000013E1FBECA90, 40 bytes long.
Data: <  ¾ > `ྠ> > A0 81 BE 1F 3E 01 00 00 60 E0 BE 1F 3E 01 00 00
{67} normal block at 0x0000013E1FBE8380, 16 bytes long.
Data: < ê )ö > 80 EA 90 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013E1FBE8010, 16 bytes long.
Data: <@é )ö > 40 E9 90 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013E1FBE8D80, 16 bytes long.
Data: <øW )ö > F8 57 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013E1FBE8AB0, 16 bytes long.
Data: <ØW )ö > D8 57 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013E1FBE8240, 16 bytes long.
Data: <P )ö > 50 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013E1FBE8470, 16 bytes long.
Data: <0 )ö > 30 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013E1FBE8CE0, 16 bytes long.
Data: <à )ö > E0 02 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000013E1FBE8420, 16 bytes long.
Data: < )ö > 10 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000013E1FBE8A60, 16 bytes long.
Data: <p )ö > 70 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000013E1FBE8970, 16 bytes long.
Data: < À‹)ö > 18 C0 8B 29 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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