Task 38630696
| Name | PTP1B_A10_A21_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND5887_0 |
| Workunit | 31579922 |
| Created | 25 Apr 2026, 15:28:19 UTC |
| Sent | 25 Apr 2026, 15:28:24 UTC |
| Report deadline | 30 Apr 2026, 15:28:24 UTC |
| Received | 26 Apr 2026, 12:53:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650089 |
| Run time | 5 hours 15 min 48 sec |
| CPU time | 5 hours 15 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.50 MB |
| Peak swap size | 24.81 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:51:57 (28344): wrapper (7.9.26016): starting
09:51:57 (28344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
09:51:58 (28344): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:51:58 (28344): 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\3\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\3\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
14:52:49 (28344): C:/Windows/system32/cmd.exe exited; CPU time 18948.375000
14:52:49 (28344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 359141770 bytes.
Dumping objects ->
{3835556} normal block at 0x000001CABD02A410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001CABD02A790, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x000001CABD005130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835523} normal block at 0x000001CABD0050C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x000001CABD005440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835481} normal block at 0x000001CABEEF4380, 64 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 0x000001CABEF0DCA0, 85 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) : {3835467} normal block at 0x000001CABCFFD680, 8 bytes long.
Data: < °¾Ê > 00 00 B0 BE CA 01 00 00
{3834685} normal block at 0x000001CABEF0CF80, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001CABCFFE030, 8 bytes long.
Data: < Eø¾Ê > 90 45 F8 BE CA 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CABCFF1430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CABCFF2090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001CABD005EF0, 16 bytes long.
Data: <Hk ½Ê > 48 6B 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CABD0063A0, 16 bytes long.
Data: < k ½Ê > 20 6B 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CABD000E00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001CABD006580, 16 bytes long.
Data: <øj ½Ê > F8 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CABD006350, 16 bytes long.
Data: <Ðj ½Ê > D0 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CABD005EA0, 16 bytes long.
Data: <¨j ½Ê > A8 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CABD006210, 16 bytes long.
Data: < j ½Ê > 80 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CABD005360, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001CABD005CC0, 16 bytes long.
Data: <8 ÿ¼Ê > 38 0A FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CABD001880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001CABD0062B0, 16 bytes long.
Data: < ÿ¼Ê > 10 0A FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CABD005B80, 16 bytes long.
Data: <è ÿ¼Ê > E8 09 FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CABD006300, 16 bytes long.
Data: <À ÿ¼Ê > C0 09 FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CABD005B30, 16 bytes long.
Data: < ÿ¼Ê > 98 09 FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CABD005C70, 16 bytes long.
Data: <p ÿ¼Ê > 70 09 FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CABD006030, 16 bytes long.
Data: <H ÿ¼Ê > 48 09 FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CABD000E60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001CABD006620, 16 bytes long.
Data: < ÿ¼Ê > 20 09 FF BC CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CABCFF0920, 320 bytes long.
Data: < f ½Ê ` ½Ê > 20 66 00 BD CA 01 00 00 60 0E 00 BD CA 01 00 00
{273} normal block at 0x000001CABD005E50, 16 bytes long.
Data: <`j ½Ê > 60 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CABD005E00, 16 bytes long.
Data: <8j ½Ê > 38 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CABD000C80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001CABD005AE0, 16 bytes long.
Data: < j ½Ê > 10 6A 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CABD0010A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001CABD006260, 16 bytes long.
Data: <Xi ½Ê > 58 69 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CABD005A40, 16 bytes long.
Data: <0i ½Ê > 30 69 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CABD006080, 16 bytes long.
Data: < i ½Ê > 08 69 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CABD0059F0, 16 bytes long.
Data: <àh ½Ê > E0 68 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CABD006170, 16 bytes long.
Data: <¸h ½Ê > B8 68 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CABD0061C0, 16 bytes long.
Data: < h ½Ê > 90 68 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CABD0064E0, 16 bytes long.
Data: < V ½Ê > 00 56 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CABD005600, 40 bytes long.
Data: <àd ½Ê Cï¾Ê > E0 64 00 BD CA 01 00 00 80 43 EF BE CA 01 00 00
{259} normal block at 0x000001CABD005BD0, 16 bytes long.
Data: <ph ½Ê > 70 68 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CABD005DB0, 16 bytes long.
Data: <Hh ½Ê > 48 68 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CABD000BC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001CABD005C20, 16 bytes long.
Data: < h ½Ê > 20 68 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CABD006820, 992 bytes long.
Data: < \ ½Ê À ½Ê > 20 5C 00 BD CA 01 00 00 C0 0B 00 BD CA 01 00 00
{91} normal block at 0x000001CABD000B60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001CABCFFD3B0, 16 bytes long.
Data: < U ½Ê > 20 55 00 BD CA 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001CABD005520, 40 bytes long.
Data: <°Óÿ¼Ê ` ½Ê > B0 D3 FF BC CA 01 00 00 60 0B 00 BD CA 01 00 00
{68} normal block at 0x000001CABCFFDFE0, 16 bytes long.
Data: < êr¯÷ > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CABCFFD2C0, 16 bytes long.
Data: <@ér¯÷ > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CABCFFDBD0, 16 bytes long.
Data: <øWo¯÷ > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CABCFFD590, 16 bytes long.
Data: <ØWo¯÷ > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CABCFFD950, 16 bytes long.
Data: <P o¯÷ > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CABCFFD900, 16 bytes long.
Data: <0 o¯÷ > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CABCFFD860, 16 bytes long.
Data: <à o¯÷ > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CABCFFDA90, 16 bytes long.
Data: < o¯÷ > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CABCFFDF90, 16 bytes long.
Data: <p o¯÷ > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CABCFFE120, 16 bytes long.
Data: < Àm¯÷ > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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