Task 38629586
| Name | cdk8_A31_A28_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND3490_2 |
| Workunit | 31578253 |
| Created | 25 Apr 2026, 5:40:58 UTC |
| Sent | 25 Apr 2026, 5:41:17 UTC |
| Report deadline | 30 Apr 2026, 5:41:17 UTC |
| Received | 25 Apr 2026, 16:52:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638898 |
| Run time | 5 hours 32 min 46 sec |
| CPU time | 5 hours 32 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,492.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 993.45 MB |
| Peak swap size | 8.88 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:20:45 (2544): wrapper (7.9.26016): starting
20:20:45 (2544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A28_0.pdb
QB_A31_A28_0.xml
QB_A31_A28.inpcrd
QB_A31_A28_input.yaml
QB_A31_A28.pdb
QB_A31_A28.prmtop
QB_A31_A28_sys.xml
run.bat
run.sh
20:20:46 (2544): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:20:46 (2544): 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
01:51:42 (2544): C:/Windows/system32/cmd.exe exited; CPU time 19966.796875
01:51:42 (2544): 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: 407975539 bytes.
Dumping objects ->
{3835541} normal block at 0x00000289E3DE4AB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835530} normal block at 0x00000289E1CE6AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835519} normal block at 0x00000289E1CE71E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835508} normal block at 0x00000289E1CE7170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835497} normal block at 0x00000289E1CE7100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835466} normal block at 0x00000289E3D5BF10, 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) : {3835453} normal block at 0x00000289E1CDF450, 8 bytes long.
Data: < > 00 00 0A E2 89 02 00 00
{3834069} normal block at 0x00000289E1CDF680, 8 bytes long.
Data: < ØÌ > F0 D8 CC E1 89 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000289E1CD29B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000289E1CCED40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000289E1CE81A0, 16 bytes long.
Data: <Ø Î > D8 85 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000289E1CE7BB0, 16 bytes long.
Data: <° Î > B0 85 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000289E1CE3410, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000289E1CE78E0, 16 bytes long.
Data: < Î > 88 85 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000289E1CE8100, 16 bytes long.
Data: <` Î > 60 85 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000289E1CE80B0, 16 bytes long.
Data: <8 Î > 38 85 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000289E1CE7F70, 16 bytes long.
Data: < Î > 10 85 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000289E1CE6ED0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000289E1CE7E80, 16 bytes long.
Data: <xiÎ > 78 69 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000289E1CE2E70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000289E1CE7840, 16 bytes long.
Data: <PiÎ > 50 69 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000289E1CE7E30, 16 bytes long.
Data: <(iÎ > 28 69 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000289E1CE73E0, 16 bytes long.
Data: < iÎ > 00 69 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000289E1CE7570, 16 bytes long.
Data: <ØhÎ > D8 68 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000289E1CE7B60, 16 bytes long.
Data: <°hÎ > B0 68 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000289E1CE7DE0, 16 bytes long.
Data: < hÎ > 88 68 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000289E1CE3770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000289E1CE7480, 16 bytes long.
Data: <`hÎ > 60 68 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000289E1CE6860, 320 bytes long.
Data: < tÎ p7Î > 80 74 CE E1 89 02 00 00 70 37 CE E1 89 02 00 00
{279} normal block at 0x00000289E1CE7890, 16 bytes long.
Data: < Î > F0 84 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000289E1CE7520, 16 bytes long.
Data: <È Î > C8 84 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000289E1CE29F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000289E1CE8060, 16 bytes long.
Data: < Î > A0 84 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000289E1CE3830, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000289E1CE7D90, 16 bytes long.
Data: < Î > E8 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000289E1CE7B10, 16 bytes long.
Data: <À Î > C0 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000289E1CE79D0, 16 bytes long.
Data: < Î > 98 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000289E1CE7430, 16 bytes long.
Data: <p Î > 70 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000289E1CE81F0, 16 bytes long.
Data: <H Î > 48 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000289E1CE7F20, 16 bytes long.
Data: < Î > 20 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000289E1CE7980, 16 bytes long.
Data: < mÎ > 10 6D CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000289E1CE6D10, 40 bytes long.
Data: < yÎ ¿Õ > 80 79 CE E1 89 02 00 00 10 BF D5 E3 89 02 00 00
{265} normal block at 0x00000289E1CE8010, 16 bytes long.
Data: < Î > 00 83 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000289E1CE7AC0, 16 bytes long.
Data: <Ø Î > D8 82 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000289E1CE2B10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000289E1CE7390, 16 bytes long.
Data: <° Î > B0 82 CE E1 89 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000289E1CE82B0, 992 bytes long.
Data: < sÎ +Î > 90 73 CE E1 89 02 00 00 10 2B CE E1 89 02 00 00
{97} normal block at 0x00000289E1CE3110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000289E1CDF400, 16 bytes long.
Data: < Ì > F0 E0 CC E1 89 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000289E1CCE0F0, 40 bytes long.
Data: < Í 1Î > 00 F4 CD E1 89 02 00 00 10 31 CE E1 89 02 00 00
{72} normal block at 0x00000289E1CDF220, 16 bytes long.
Data: < ¾ > 80 EA 9F BE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000289E1CDEB90, 16 bytes long.
Data: <@ ¾ > 40 E9 9F BE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000289E1CDF900, 16 bytes long.
Data: < W ¾ > F8 57 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000289E1CDF630, 16 bytes long.
Data: <ØW ¾ > D8 57 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000289E1CDF310, 16 bytes long.
Data: <P ¾ > 50 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000289E1CDF0E0, 16 bytes long.
Data: <0 ¾ > 30 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000289E1CDEFA0, 16 bytes long.
Data: < ¾ > E0 02 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000289E1CDF720, 16 bytes long.
Data: < ¾ > 10 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000289E1CDF1D0, 16 bytes long.
Data: <p ¾ > 70 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000289E1CDEB40, 16 bytes long.
Data: < À ¾ > 18 C0 9A BE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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