Task 38644284
| Name | shp2_A17_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8016_6 |
| Workunit | 31589676 |
| Created | 8 May 2026, 10:38:37 UTC |
| Sent | 8 May 2026, 10:38:47 UTC |
| Report deadline | 13 May 2026, 10:38:47 UTC |
| Received | 10 May 2026, 1:44:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624457 |
| Run time | 1 days 15 hours 5 min 46 sec |
| CPU time | 1 days 15 hours 5 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,100.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 846.54 MB |
| Peak swap size | 3.94 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:40:11 (3244): wrapper (7.9.26016): starting
12:40:11 (3244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
12:40:13 (3244): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:40:13 (3244): 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
03:44:33 (3244): C:/Windows/system32/cmd.exe exited; CPU time 140746.500000
03:44:33 (3244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 1985200182 bytes.
Dumping objects ->
{3835232} normal block at 0x00000268A823F560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x00000268A823F2C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x00000268A823F790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835199} normal block at 0x00000268A823F5D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x00000268A6616970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835157} normal block at 0x00000268A828A490, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x00000268A829F4D0, 86 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) : {3835143} normal block at 0x00000268A660A8D0, 8 bytes long.
Data: < ]¦h > 00 00 5D A6 68 02 00 00
{3834543} normal block at 0x00000268A829F1B0, 86 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 0x00000268A660A880, 8 bytes long.
Data: <à^a¦h > E0 5E 61 A6 68 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000268A6610610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000268A65FF390, 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 0x00000268A6617980, 16 bytes long.
Data: <8…a¦h > 38 85 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000268A6617430, 16 bytes long.
Data: < …a¦h > 10 85 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000268A660EE40, 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 0x00000268A6617D90, 16 bytes long.
Data: <è„a¦h > E8 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000268A6617C50, 16 bytes long.
Data: <À„a¦h > C0 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000268A6617390, 16 bytes long.
Data: < „a¦h > 98 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000268A66177A0, 16 bytes long.
Data: <p„a¦h > 70 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000268A66167B0, 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 0x00000268A6617250, 16 bytes long.
Data: <¨‡`¦h > A8 87 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000268A660EAE0, 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 0x00000268A66176B0, 16 bytes long.
Data: < ‡`¦h > 80 87 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000268A66181A0, 16 bytes long.
Data: <X‡`¦h > 58 87 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000268A6618100, 16 bytes long.
Data: <0‡`¦h > 30 87 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000268A6618060, 16 bytes long.
Data: < ‡`¦h > 08 87 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000268A66178E0, 16 bytes long.
Data: <à†`¦h > E0 86 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000268A6617CF0, 16 bytes long.
Data: <¸†`¦h > B8 86 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000268A660EFC0, 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 0x00000268A6617340, 16 bytes long.
Data: < †`¦h > 90 86 60 A6 68 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000268A6608690, 320 bytes long.
Data: <@sa¦h Àï`¦h > 40 73 61 A6 68 02 00 00 C0 EF 60 A6 68 02 00 00
{277} normal block at 0x00000268A6617890, 16 bytes long.
Data: <P„a¦h > 50 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000268A6618010, 16 bytes long.
Data: <(„a¦h > 28 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000268A660ECC0, 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 0x00000268A6617FC0, 16 bytes long.
Data: < „a¦h > 00 84 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000268A660EF00, 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 0x00000268A6617C00, 16 bytes long.
Data: <Hƒa¦h > 48 83 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000268A6617F70, 16 bytes long.
Data: < ƒa¦h > 20 83 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000268A6617610, 16 bytes long.
Data: <ø‚a¦h > F8 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000268A66173E0, 16 bytes long.
Data: <Ђa¦h > D0 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000268A66172F0, 16 bytes long.
Data: <¨‚a¦h > A8 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000268A6617930, 16 bytes long.
Data: < ‚a¦h > 80 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000268A6617F20, 16 bytes long.
Data: <0ka¦h > 30 6B 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000268A6616B30, 40 bytes long.
Data: < a¦h ¤(¨h > 20 7F 61 A6 68 02 00 00 90 A4 28 A8 68 02 00 00
{263} normal block at 0x00000268A66177F0, 16 bytes long.
Data: <`‚a¦h > 60 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000268A6617BB0, 16 bytes long.
Data: <8‚a¦h > 38 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000268A660EDE0, 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 0x00000268A6617570, 16 bytes long.
Data: < ‚a¦h > 10 82 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000268A6618210, 992 bytes long.
Data: <pua¦h àí`¦h > 70 75 61 A6 68 02 00 00 E0 ED 60 A6 68 02 00 00
{95} normal block at 0x00000268A660EF60, 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 0x00000268A660AE70, 16 bytes long.
Data: < la¦h > 80 6C 61 A6 68 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000268A6616C80, 40 bytes long.
Data: <p®`¦h `ï`¦h > 70 AE 60 A6 68 02 00 00 60 EF 60 A6 68 02 00 00
{72} normal block at 0x00000268A660ADD0, 16 bytes long.
Data: < ê/½ö > 80 EA 2F BD F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000268A660A650, 16 bytes long.
Data: <@é/½ö > 40 E9 2F BD F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000268A660A2E0, 16 bytes long.
Data: <øW,½ö > F8 57 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000268A660AB00, 16 bytes long.
Data: <ØW,½ö > D8 57 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000268A660AF10, 16 bytes long.
Data: <P ,½ö > 50 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000268A660AC90, 16 bytes long.
Data: <0 ,½ö > 30 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000268A660A290, 16 bytes long.
Data: <à ,½ö > E0 02 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000268A660AAB0, 16 bytes long.
Data: < ,½ö > 10 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000268A660A7E0, 16 bytes long.
Data: <p ,½ö > 70 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000268A660A920, 16 bytes long.
Data: < À*½ö > 18 C0 2A BD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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