Task 38612294
| Name | hif2a_A27_A19_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND0674_0 |
| Workunit | 31564921 |
| Created | 16 Apr 2026, 5:22:41 UTC |
| Sent | 16 Apr 2026, 5:22:48 UTC |
| Report deadline | 21 Apr 2026, 5:22:48 UTC |
| Received | 16 Apr 2026, 9:26:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650421 |
| Run time | 3 hours 51 min 8 sec |
| CPU time | 3 hours 21 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 444.39 MB |
| Peak swap size | 4.95 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:35:25 (2120): wrapper (7.9.26016): starting
14:35:25 (2120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
14:35:26 (2120): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:35:26 (2120): 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
18:25:39 (2120): C:/Windows/system32/cmd.exe exited; CPU time 12092.171875
18:25:39 (2120): 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: 244264231 bytes.
Dumping objects ->
{3835269} normal block at 0x0000016DD3F06230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000016DD3F06310, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x0000016DD3F061C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x0000016DD3F060E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000016DD3F062A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x0000016DD5DE6200, 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) : {3835181} normal block at 0x0000016DD3EFDA40, 8 bytes long.
Data: < m > 00 00 EC D3 6D 01 00 00
{3834033} normal block at 0x0000016DD3EFE030, 8 bytes long.
Data: < m > C0 D5 EE D3 6D 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000016DD3EF1580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016DD3EF3090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000016DD3F068D0, 16 bytes long.
Data: < m > F8 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016DD3F06880, 16 bytes long.
Data: < m > D0 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016DD3F01C40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000016DD3F06C40, 16 bytes long.
Data: < m > A8 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016DD3F077D0, 16 bytes long.
Data: < m > 80 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016DD3F07550, 16 bytes long.
Data: <X m > 58 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016DD3F06B50, 16 bytes long.
Data: <0 m > 30 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016DD3F06380, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000016DD3F07460, 16 bytes long.
Data: < m > 08 10 F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016DD3F01A60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000016DD3F07690, 16 bytes long.
Data: < m > E0 0F F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016DD3F07410, 16 bytes long.
Data: < m > B8 0F F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016DD3F06BA0, 16 bytes long.
Data: < m > 90 0F F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016DD3F07000, 16 bytes long.
Data: <h m > 68 0F F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016DD3F06B00, 16 bytes long.
Data: <@ m > 40 0F F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016DD3F06E20, 16 bytes long.
Data: < m > 18 0F F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016DD3F01820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000016DD3F06AB0, 16 bytes long.
Data: < m > F0 0E F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016DD3F00EF0, 320 bytes long.
Data: < j m m > B0 6A F0 D3 6D 01 00 00 20 18 F0 D3 6D 01 00 00
{270} normal block at 0x0000016DD3F073C0, 16 bytes long.
Data: < m > 10 0D F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016DD3F07780, 16 bytes long.
Data: < m > E8 0C F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016DD3F01100, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000016DD3F06EC0, 16 bytes long.
Data: < m > C0 0C F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016DD3F02000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000016DD3F07730, 16 bytes long.
Data: < m > 08 0C F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016DD3F07640, 16 bytes long.
Data: < m > E0 0B F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016DD3F06C90, 16 bytes long.
Data: < m > B8 0B F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016DD3F06BF0, 16 bytes long.
Data: < m > 90 0B F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016DD3F06F10, 16 bytes long.
Data: <h m > 68 0B F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016DD3F071E0, 16 bytes long.
Data: <@ m > 40 0B F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016DD3F069C0, 16 bytes long.
Data: <pg m > 70 67 F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016DD3F06770, 40 bytes long.
Data: < i m b m > C0 69 F0 D3 6D 01 00 00 00 62 DE D5 6D 01 00 00
{256} normal block at 0x0000016DD3F07370, 16 bytes long.
Data: < m > 20 0B F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000016DD3F06D80, 16 bytes long.
Data: < m > F8 0A F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000016DD3F01E80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000016DD3F07500, 16 bytes long.
Data: < m > D0 0A F0 D3 6D 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000016DD3F00AD0, 992 bytes long.
Data: < u m m > 00 75 F0 D3 6D 01 00 00 80 1E F0 D3 6D 01 00 00
{88} normal block at 0x0000016DD3F01F40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000016DD3EFE940, 16 bytes long.
Data: < m > A0 11 EF D3 6D 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000016DD3EF11A0, 40 bytes long.
Data: <@ m @ m > 40 E9 EF D3 6D 01 00 00 40 1F F0 D3 6D 01 00 00
{63} normal block at 0x0000016DD3EFDEF0, 16 bytes long.
Data: < > 80 EA C4 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016DD3EFDC70, 16 bytes long.
Data: <@ > 40 E9 C4 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016DD3EFE990, 16 bytes long.
Data: < W > F8 57 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016DD3EFE300, 16 bytes long.
Data: < W > D8 57 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000016DD3EFE260, 16 bytes long.
Data: <P > 50 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000016DD3EFE1C0, 16 bytes long.
Data: <0 > 30 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000016DD3EFE8A0, 16 bytes long.
Data: < > E0 02 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000016DD3EFDBD0, 16 bytes long.
Data: < > 10 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000016DD3EFDF90, 16 bytes long.
Data: <p > 70 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000016DD3EFDB80, 16 bytes long.
Data: < > 18 C0 BF 9B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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