Task 38582694
| Name | HIF2A_A10_A38_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4174_0 |
| Workunit | 31546967 |
| Created | 13 Dec 2025, 9:44:00 UTC |
| Sent | 13 Dec 2025, 9:44:02 UTC |
| Report deadline | 18 Dec 2025, 9:44:02 UTC |
| Received | 13 Dec 2025, 15:22:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 4 hours 41 min 7 sec |
| CPU time | 4 hours 41 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 491.20 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 4.05 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:11:46 (26380): wrapper (7.9.26016): starting
04:11:46 (26380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A38_0.pdb
QB_A10_A38_0.xml
QB_A10_A38_equil.pdb
QB_A10_A38.inpcrd
QB_A10_A38_input.yaml
QB_A10_A38_mdlambda.pdb
QB_A10_A38_min.pdb
QB_A10_A38_npt.pdb
QB_A10_A38.pdb
QB_A10_A38.prmtop
QB_A10_A38_sys.xml
QB_A10_A38_therm.pdb
run.bat
run.sh
04:11:47 (26380): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:11:47 (26380): 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 'M:\BOINC\slots\4\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 'M:\BOINC\slots\4\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.
06:48:12 (7772): wrapper (7.9.26016): starting
06:48:12 (7772): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file M:\BOINC\slots\4\tmp already exists.
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
09:11:49 (7772): C:/Windows/system32/cmd.exe exited; CPU time 8205.046875
09:11:49 (7772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 162285194 bytes.
Dumping objects ->
{1880} normal block at 0x0000025DAD576500, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1869} normal block at 0x0000025DAD56F430, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1858} normal block at 0x0000025DAD56F010, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1847} normal block at 0x0000025DAD56F3D0, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1836} normal block at 0x0000025DAD56FA90, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{1805} normal block at 0x0000025DAD576490, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1792} normal block at 0x0000025DAD577480, 8 bytes long.
Data: < ] > 00 00 B0 AD 5D 02 00 00
{309} normal block at 0x0000025DAD5778E0, 8 bytes long.
Data: < W ] > D0 81 57 AD 5D 02 00 00
{300} normal block at 0x0000025DAD55E750, 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 0x0000025DAD5773E0, 16 bytes long.
Data: < W ] > D8 80 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000025DAD5777F0, 16 bytes long.
Data: < W ] > B0 80 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025DAD56F130, 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 0x0000025DAD5779D0, 16 bytes long.
Data: < W ] > 88 80 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025DAD577520, 16 bytes long.
Data: <` W ] > 60 80 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025DAD577C00, 16 bytes long.
Data: <8 W ] > 38 80 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025DAD577750, 16 bytes long.
Data: < W ] > 10 80 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025DAD576AB0, 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 0x0000025DAD577BB0, 16 bytes long.
Data: < V ] > C8 14 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025DAD56EEF0, 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 0x0000025DAD576DF0, 16 bytes long.
Data: < V ] > A0 14 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025DAD5774D0, 16 bytes long.
Data: <x V ] > 78 14 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025DAD577890, 16 bytes long.
Data: <P V ] > 50 14 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025DAD577020, 16 bytes long.
Data: <( V ] > 28 14 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025DAD577CF0, 16 bytes long.
Data: < V ] > 00 14 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025DAD577390, 16 bytes long.
Data: < V ] > D8 13 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025DAD56F670, 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 0x0000025DAD577110, 16 bytes long.
Data: < V ] > B0 13 56 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025DAD5613B0, 320 bytes long.
Data: < qW ] p V ] > 10 71 57 AD 5D 02 00 00 70 F6 56 AD 5D 02 00 00
{279} normal block at 0x0000025DAD5771B0, 16 bytes long.
Data: < W ] > F0 7F 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025DAD577980, 16 bytes long.
Data: < W ] > C8 7F 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025DAD56F490, 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 0x0000025DAD577430, 16 bytes long.
Data: < W ] > A0 7F 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025DAD56FAF0, 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 0x0000025DAD577570, 16 bytes long.
Data: < ~W ] > E8 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025DAD5772F0, 16 bytes long.
Data: < ~W ] > C0 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025DAD576EE0, 16 bytes long.
Data: < ~W ] > 98 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025DAD577840, 16 bytes long.
Data: <p~W ] > 70 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025DAD577A20, 16 bytes long.
Data: <H~W ] > 48 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025DAD577610, 16 bytes long.
Data: < ~W ] > 20 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025DAD577AC0, 16 bytes long.
Data: < hW ] > 80 68 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025DAD576880, 40 bytes long.
Data: < zW ] dW ] > C0 7A 57 AD 5D 02 00 00 90 64 57 AD 5D 02 00 00
{265} normal block at 0x0000025DAD576E90, 16 bytes long.
Data: < ~W ] > 00 7E 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025DAD577340, 16 bytes long.
Data: < }W ] > D8 7D 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025DAD56F550, 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 0x0000025DAD577CA0, 16 bytes long.
Data: < }W ] > B0 7D 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025DAD577DB0, 992 bytes long.
Data: < |W ] P V ] > A0 7C 57 AD 5D 02 00 00 50 F5 56 AD 5D 02 00 00
{97} normal block at 0x0000025DAD56F9D0, 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 0x0000025DAD56D060, 16 bytes long.
Data: < hW ] > F0 68 57 AD 5D 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000025DAD5768F0, 40 bytes long.
Data: <` V ] V ] > 60 D0 56 AD 5D 02 00 00 D0 F9 56 AD 5D 02 00 00
{74} normal block at 0x0000025DAD56CFC0, 16 bytes long.
Data: < e > 80 EA 65 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000025DAD56D830, 16 bytes long.
Data: <@ e > 40 E9 65 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000025DAD56D4C0, 16 bytes long.
Data: < Wb > F8 57 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025DAD56CE30, 16 bytes long.
Data: < Wb > D8 57 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025DAD56CF70, 16 bytes long.
Data: <P b > 50 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025DAD56D790, 16 bytes long.
Data: <0 b > 30 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025DAD56D510, 16 bytes long.
Data: < b > E0 02 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025DAD56DB00, 16 bytes long.
Data: < b > 10 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025DAD56DA60, 16 bytes long.
Data: <p b > 70 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025DAD56DAB0, 16 bytes long.
Data: < ` > 18 C0 60 90 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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