Task 38608273
| Name | hif2a_A30_A21_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND8503_0 |
| Workunit | 31561682 |
| Created | 14 Apr 2026, 15:18:46 UTC |
| Sent | 14 Apr 2026, 15:37:24 UTC |
| Report deadline | 19 Apr 2026, 15:37:24 UTC |
| Received | 14 Apr 2026, 20:58:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 2 hours 10 min 51 sec |
| CPU time | 2 hours 10 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 443.14 MB |
| Peak swap size | 8.08 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:25:23 (5628): wrapper (7.9.26016): starting
20:25:23 (5628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
20:25:24 (5628): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:25:24 (5628): 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 'D:\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 'D:\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.
20:49:02 (3676): wrapper (7.9.26016): starting
20:49:02 (3676): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:57:25 (3676): C:/Windows/system32/cmd.exe exited; CPU time 7851.765625
22:57:25 (3676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 123309204 bytes.
Dumping objects ->
{1575} normal block at 0x000001D1E3F2F790, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001D1E3F2F640, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x000001D1E3F2F410, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x000001D1E3F2F170, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001D1E3F2F1E0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x000001D1E3F20460, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x000001D1E3F1B100, 102 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) : {1486} normal block at 0x000001D1E3F35830, 8 bytes long.
Data: < > 00 00 E8 E3 D1 01 00 00
{886} normal block at 0x000001D1E3F1DF20, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001D1E3F35970, 8 bytes long.
Data: < g > 80 67 F3 E3 D1 01 00 00
{296} normal block at 0x000001D1E3F222C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001D1E3F356A0, 16 bytes long.
Data: < f > 88 66 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D1E3F35740, 16 bytes long.
Data: <`f > 60 66 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D1E3F31A90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001D1E3F35C40, 16 bytes long.
Data: <8f > 38 66 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D1E3F360F0, 16 bytes long.
Data: < f > 10 66 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D1E3F360A0, 16 bytes long.
Data: < e > E8 65 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D1E3F35D80, 16 bytes long.
Data: < e > C0 65 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D1E3F2F480, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001D1E3F36050, 16 bytes long.
Data: < > F8 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D1E3F30E30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001D1E3F35BF0, 16 bytes long.
Data: < > D0 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D1E3F35600, 16 bytes long.
Data: < > A8 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D1E3F355B0, 16 bytes long.
Data: < > 80 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D1E3F35330, 16 bytes long.
Data: <X > 58 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D1E3F354C0, 16 bytes long.
Data: <0 > 30 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D1E3F36000, 16 bytes long.
Data: < > 08 03 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D1E3F31AF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001D1E3F35560, 16 bytes long.
Data: < > E0 02 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D1E3F202E0, 320 bytes long.
Data: <`U > 60 55 F3 E3 D1 01 00 00 F0 1A F3 E3 D1 01 00 00
{275} normal block at 0x000001D1E3F358D0, 16 bytes long.
Data: < e > A0 65 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D1E3F35F60, 16 bytes long.
Data: <xe > 78 65 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D1E3F310D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001D1E3F35F10, 16 bytes long.
Data: <Pe > 50 65 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D1E3F30FB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001D1E3F356F0, 16 bytes long.
Data: < d > 98 64 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D1E3F353D0, 16 bytes long.
Data: <pd > 70 64 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D1E3F35D30, 16 bytes long.
Data: <Hd > 48 64 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D1E3F35E70, 16 bytes long.
Data: < d > 20 64 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D1E3F35DD0, 16 bytes long.
Data: < c > F8 63 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D1E3F35510, 16 bytes long.
Data: < c > D0 63 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D1E3F35380, 16 bytes long.
Data: <` > 60 F5 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D1E3F2F560, 40 bytes long.
Data: < S ` > 80 53 F3 E3 D1 01 00 00 60 04 F2 E3 D1 01 00 00
{261} normal block at 0x000001D1E3F35FB0, 16 bytes long.
Data: < c > B0 63 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D1E3F35AB0, 16 bytes long.
Data: < c > 88 63 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D1E3F31610, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001D1E3F35B50, 16 bytes long.
Data: <`c > 60 63 F3 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D1E3F36360, 992 bytes long.
Data: <P[ > 50 5B F3 E3 D1 01 00 00 10 16 F3 E3 D1 01 00 00
{93} normal block at 0x000001D1E3F31070, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001D1E3F2DB00, 16 bytes long.
Data: < > D0 F5 F2 E3 D1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D1E3F2F5D0, 40 bytes long.
Data: < p > 00 DB F2 E3 D1 01 00 00 70 10 F3 E3 D1 01 00 00
{70} normal block at 0x000001D1E3F2D560, 16 bytes long.
Data: < z > 80 EA C3 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D1E3F2DDD0, 16 bytes long.
Data: <@ z > 40 E9 C3 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D1E3F2D1F0, 16 bytes long.
Data: < W z > F8 57 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D1E3F2CFC0, 16 bytes long.
Data: < W z > D8 57 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D1E3F2D380, 16 bytes long.
Data: <P z > 50 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D1E3F2D5B0, 16 bytes long.
Data: <0 z > 30 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D1E3F2DA10, 16 bytes long.
Data: < z > E0 02 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D1E3F2CF70, 16 bytes long.
Data: < z > 10 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D1E3F2D920, 16 bytes long.
Data: <p z > 70 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D1E3F2D330, 16 bytes long.
Data: < z > 18 C0 BE 7A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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