Task 38615280
| Name | HIF2A_2_A39_A27_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND3541_0 |
| Workunit | 31567582 |
| Created | 17 Apr 2026, 16:48:12 UTC |
| Sent | 17 Apr 2026, 17:01:47 UTC |
| Report deadline | 22 Apr 2026, 17:01:47 UTC |
| Received | 17 Apr 2026, 19:27:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648012 |
| Run time | 2 hours 10 min 59 sec |
| CPU time | 2 hours 10 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 26,737.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.98 MB |
| Peak swap size | 9.55 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:17:33 (5992): wrapper (7.9.26016): starting
10:17:33 (5992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
10:17:34 (5992): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:17:34 (5992): 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
12:26:55 (5992): C:/Windows/system32/cmd.exe exited; CPU time 7859.875000
12:26:55 (5992): 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: 183123335 bytes.
Dumping objects ->
{3835428} normal block at 0x000001B1D2AA6340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835417} normal block at 0x000001B1D2AA60A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835406} normal block at 0x000001B1D2AA6030, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835395} normal block at 0x000001B1D2AA61F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835384} normal block at 0x000001B1D2AA6730, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835353} normal block at 0x000001B1D48171D0, 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) : {3835340} normal block at 0x000001B1D2A9D9E0, 8 bytes long.
Data: < OÔ± > 00 00 4F D4 B1 01 00 00
{3833957} normal block at 0x000001B1D2A9DC60, 8 bytes long.
Data: <pG‡Ô± > 70 47 87 D4 B1 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B1D2A90850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B1D2A924C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001B1D2AA4DF0, 16 bytes long.
Data: <è^ªÒ± > E8 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B1D2AA55C0, 16 bytes long.
Data: <À^ªÒ± > C0 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B1D2AA1300, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001B1D2AA5070, 16 bytes long.
Data: < ^ªÒ± > 98 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B1D2AA53E0, 16 bytes long.
Data: <p^ªÒ± > 70 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B1D2AA48A0, 16 bytes long.
Data: <H^ªÒ± > 48 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B1D2AA4A80, 16 bytes long.
Data: < ^ªÒ± > 20 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B1D2AA6570, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001B1D2AA4DA0, 16 bytes long.
Data: < ©Ò± > 18 07 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B1D2AA0D00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001B1D2AA4F80, 16 bytes long.
Data: <ð ©Ò± > F0 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B1D2AA5430, 16 bytes long.
Data: <È ©Ò± > C8 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B1D2AA5340, 16 bytes long.
Data: <  ©Ò± > A0 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B1D2AA4E40, 16 bytes long.
Data: <x ©Ò± > 78 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B1D2AA4CB0, 16 bytes long.
Data: <P ©Ò± > 50 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B1D2AA52A0, 16 bytes long.
Data: <( ©Ò± > 28 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B1D2AA1480, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001B1D2AA5570, 16 bytes long.
Data: < ©Ò± > 00 06 A9 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B1D2A90600, 320 bytes long.
Data: <pUªÒ± ªÒ± > 70 55 AA D2 B1 01 00 00 80 14 AA D2 B1 01 00 00
{274} normal block at 0x000001B1D2AA4FD0, 16 bytes long.
Data: < ^ªÒ± > 00 5E AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B1D2AA4F30, 16 bytes long.
Data: <Ø]ªÒ± > D8 5D AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B1D2AA0C40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001B1D2AA4850, 16 bytes long.
Data: <°]ªÒ± > B0 5D AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B1D2AA1420, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001B1D2AA4B70, 16 bytes long.
Data: <ø\ªÒ± > F8 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B1D2AA54D0, 16 bytes long.
Data: <Ð\ªÒ± > D0 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B1D2AA5390, 16 bytes long.
Data: <¨\ªÒ± > A8 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B1D2AA5700, 16 bytes long.
Data: < \ªÒ± > 80 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B1D2AA4A30, 16 bytes long.
Data: <X\ªÒ± > 58 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B1D2AA56B0, 16 bytes long.
Data: <0\ªÒ± > 30 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B1D2AA4800, 16 bytes long.
Data: < î¨Ò± > 10 EE A8 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B1D2A8EE10, 40 bytes long.
Data: < HªÒ± Ðq Ô± > 00 48 AA D2 B1 01 00 00 D0 71 81 D4 B1 01 00 00
{260} normal block at 0x000001B1D2AA5660, 16 bytes long.
Data: < \ªÒ± > 10 5C AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B1D2AA5200, 16 bytes long.
Data: <è[ªÒ± > E8 5B AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B1D2AA08E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001B1D2AA4E90, 16 bytes long.
Data: <À[ªÒ± > C0 5B AA D2 B1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B1D2AA5BC0, 992 bytes long.
Data: < NªÒ± à ªÒ± > 90 4E AA D2 B1 01 00 00 E0 08 AA D2 B1 01 00 00
{92} normal block at 0x000001B1D2AA0D60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001B1D2A9D440, 16 bytes long.
Data: <ÐŨұ > D0 C5 A8 D2 B1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001B1D2A8C5D0, 40 bytes long.
Data: <@Ô©Ò± ` ªÒ± > 40 D4 A9 D2 B1 01 00 00 60 0D AA D2 B1 01 00 00
{69} normal block at 0x000001B1D2A9D3A0, 16 bytes long.
Data: < ê?|ö > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B1D2A9DBC0, 16 bytes long.
Data: <@é?|ö > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B1D2A9D800, 16 bytes long.
Data: <øW<|ö > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B1D2A9D3F0, 16 bytes long.
Data: <ØW<|ö > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B1D2A9DDF0, 16 bytes long.
Data: <P <|ö > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B1D2A9D940, 16 bytes long.
Data: <0 <|ö > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B1D2A9D710, 16 bytes long.
Data: <à <|ö > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B1D2A9D8F0, 16 bytes long.
Data: < <|ö > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B1D2A9D8A0, 16 bytes long.
Data: <p <|ö > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B1D2A9DE90, 16 bytes long.
Data: < À:|ö > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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