Task 38618012
| Name | p38_2_A14_A20_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND5408_0 |
| Workunit | 31569572 |
| Created | 18 Apr 2026, 9:10:43 UTC |
| Sent | 18 Apr 2026, 9:10:50 UTC |
| Report deadline | 23 Apr 2026, 9:10:50 UTC |
| Received | 18 Apr 2026, 16:32:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646098 |
| Run time | 7 hours 20 min 3 sec |
| CPU time | 7 hours 1 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.48 MB |
| Peak swap size | 8.50 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:13:03 (11400): wrapper (7.9.26016): starting
03:13:03 (11400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
03:13:04 (11400): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:13:04 (11400): 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\0\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\0\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
10:31:05 (11400): C:/Windows/system32/cmd.exe exited; CPU time 25311.546875
10:31:05 (11400): 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: 548990113 bytes.
Dumping objects ->
{3835481} normal block at 0x000001DAB3A69FA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000001DAB3A69670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x000001DAB3A6A160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835448} normal block at 0x000001DAB3A698A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000001DAB3A6A0F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835406} normal block at 0x000001DAB3A0CB60, 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) : {3835393} normal block at 0x000001DAB1DCD280, 8 bytes long.
Data: < „³Ú > 00 00 84 B3 DA 01 00 00
{3833959} normal block at 0x000001DAB1DCD3C0, 8 bytes long.
Data: <ÐÚÛ±Ú > D0 DA DB B1 DA 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DAB1DC21D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DAB1DBFFF0, 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 0x000001DAB1DD5920, 16 bytes long.
Data: <øbÝ±Ú > F8 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DAB1DD5290, 16 bytes long.
Data: <ÐbÝ±Ú > D0 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DAB1DD0B80, 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 0x000001DAB1DD5600, 16 bytes long.
Data: <¨bÝ±Ú > A8 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DAB1DD5BF0, 16 bytes long.
Data: < bÝ±Ú > 80 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DAB1DD5510, 16 bytes long.
Data: <XbÝ±Ú > 58 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DAB1DD54C0, 16 bytes long.
Data: <0bÝ±Ú > 30 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DAB1DD3430, 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 0x000001DAB1DD57E0, 16 bytes long.
Data: <H Ý±Ú > 48 07 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DAB1DD13C0, 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 0x000001DAB1DD5240, 16 bytes long.
Data: < Ý±Ú > 20 07 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DAB1DD5B50, 16 bytes long.
Data: <ø Ý±Ú > F8 06 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DAB1DD5560, 16 bytes long.
Data: <Ð Ý±Ú > D0 06 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DAB1DD50B0, 16 bytes long.
Data: <¨ Ý±Ú > A8 06 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DAB1DD51F0, 16 bytes long.
Data: < Ý±Ú > 80 06 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DAB1DD5470, 16 bytes long.
Data: <X Ý±Ú > 58 06 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DAB1DD0B20, 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 0x000001DAB1DD51A0, 16 bytes long.
Data: <0 Ý±Ú > 30 06 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DAB1DD0630, 320 bytes long.
Data: < QÝ±Ú Ý±Ú > A0 51 DD B1 DA 01 00 00 20 0B DD B1 DA 01 00 00
{275} normal block at 0x000001DAB1DD5420, 16 bytes long.
Data: < bÝ±Ú > 10 62 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DAB1DD5E70, 16 bytes long.
Data: <èaÝ±Ú > E8 61 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DAB1DD14E0, 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 0x000001DAB1DD5BA0, 16 bytes long.
Data: <ÀaÝ±Ú > C0 61 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DAB1DD1060, 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 0x000001DAB1DD5740, 16 bytes long.
Data: < aÝ±Ú > 08 61 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DAB1DD5380, 16 bytes long.
Data: <à`Ý±Ú > E0 60 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DAB1DD5650, 16 bytes long.
Data: <¸`Ý±Ú > B8 60 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DAB1DD58D0, 16 bytes long.
Data: < `Ý±Ú > 90 60 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DAB1DD55B0, 16 bytes long.
Data: <h`Ý±Ú > 68 60 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DAB1DD5CE0, 16 bytes long.
Data: <@`Ý±Ú > 40 60 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DAB1DD5F10, 16 bytes long.
Data: <p9Ý±Ú > 70 39 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DAB1DD3970, 40 bytes long.
Data: < _Ý±Ú `Ë ³Ú > 10 5F DD B1 DA 01 00 00 60 CB A0 B3 DA 01 00 00
{261} normal block at 0x000001DAB1DD5100, 16 bytes long.
Data: < `Ý±Ú > 20 60 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DAB1DD5C40, 16 bytes long.
Data: <ø_Ý±Ú > F8 5F DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DAB1DD0AC0, 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 0x000001DAB1DD5A60, 16 bytes long.
Data: <Ð_Ý±Ú > D0 5F DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DAB1DD5FD0, 992 bytes long.
Data: <`ZÝ±Ú À Ý±Ú > 60 5A DD B1 DA 01 00 00 C0 0A DD B1 DA 01 00 00
{93} normal block at 0x000001DAB1DD0E20, 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 0x000001DAB1DCD190, 16 bytes long.
Data: <°7Ý±Ú > B0 37 DD B1 DA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001DAB1DD37B0, 40 bytes long.
Data: < ÑÜ±Ú Ý±Ú > 90 D1 DC B1 DA 01 00 00 20 0E DD B1 DA 01 00 00
{70} normal block at 0x000001DAB1DCD1E0, 16 bytes long.
Data: < ê ï÷ > 80 EA 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DAB1DCD9B0, 16 bytes long.
Data: <@é ï÷ > 40 E9 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DAB1DCD7D0, 16 bytes long.
Data: <øWŒï÷ > F8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DAB1DCDC80, 16 bytes long.
Data: <ØWŒï÷ > D8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DAB1DCD6E0, 16 bytes long.
Data: <P Œï÷ > 50 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DAB1DCD0F0, 16 bytes long.
Data: <0 Œï÷ > 30 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DAB1DCDE10, 16 bytes long.
Data: <à Œï÷ > E0 02 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DAB1DCD4B0, 16 bytes long.
Data: < Œï÷ > 10 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DAB1DCDD70, 16 bytes long.
Data: <p Œï÷ > 70 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DAB1DCDA50, 16 bytes long.
Data: < ÀŠï÷ > 18 C0 8A EF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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