Task 38608344
| Name | p38_A27_A22_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND7529_1 |
| Workunit | 31561612 |
| Created | 14 Apr 2026, 15:40:24 UTC |
| Sent | 14 Apr 2026, 15:40:48 UTC |
| Report deadline | 19 Apr 2026, 15:40:48 UTC |
| Received | 15 Apr 2026, 8:44:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651831 |
| Run time | 4 hours 41 min 36 sec |
| CPU time | 4 hours 27 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,474.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.39 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:09:37 (21960): wrapper (7.9.26016): starting
18:09:37 (21960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
18:09:39 (21960): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:39 (21960): 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.
03:24:41 (21412): wrapper (7.9.26016): starting
03:24:41 (21412): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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
04:43:47 (21412): C:/Windows/system32/cmd.exe exited; CPU time 4386.890625
04:43:47 (21412): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 82052716 bytes.
Dumping objects ->
{1869} normal block at 0x00000238F5F65010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1858} normal block at 0x00000238F5F64D00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1847} normal block at 0x00000238F5F64E50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1836} normal block at 0x00000238F5F64FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1825} normal block at 0x00000238F5F64DE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1794} normal block at 0x00000238F5F4C0C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x00000238F5F4DF10, 140 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) : {1780} normal block at 0x00000238F5F66120, 8 bytes long.
Data: < 8 > 00 00 ED F5 38 02 00 00
{1034} normal block at 0x00000238F5F4D280, 140 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 0x00000238F5F65720, 8 bytes long.
Data: <Pf 8 > 50 66 F6 F5 38 02 00 00
{296} normal block at 0x00000238F5F4FE10, 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 0x00000238F5F65310, 16 bytes long.
Data: <Xe 8 > 58 65 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000238F5F65D10, 16 bytes long.
Data: <0e 8 > 30 65 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000238F5F61DF0, 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 0x00000238F5F65450, 16 bytes long.
Data: < e 8 > 08 65 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000238F5F65540, 16 bytes long.
Data: < d 8 > E0 64 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000238F5F65680, 16 bytes long.
Data: < d 8 > B8 64 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000238F5F65AE0, 16 bytes long.
Data: < d 8 > 90 64 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000238F5F64F30, 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 0x00000238F5F654F0, 16 bytes long.
Data: < 8 > F8 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000238F5F61670, 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 0x00000238F5F65770, 16 bytes long.
Data: < 8 > D0 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000238F5F66030, 16 bytes long.
Data: < 8 > A8 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000238F5F65CC0, 16 bytes long.
Data: < 8 > 80 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000238F5F65270, 16 bytes long.
Data: <X 8 > 58 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000238F5F661C0, 16 bytes long.
Data: <0 8 > 30 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000238F5F659A0, 16 bytes long.
Data: < 8 > 08 01 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000238F5F622D0, 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 0x00000238F5F66170, 16 bytes long.
Data: < 8 > E0 00 F5 F5 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000238F5F500E0, 320 bytes long.
Data: <pa 8 " 8 > 70 61 F6 F5 38 02 00 00 D0 22 F6 F5 38 02 00 00
{275} normal block at 0x00000238F5F65950, 16 bytes long.
Data: <pd 8 > 70 64 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000238F5F65E00, 16 bytes long.
Data: <Hd 8 > 48 64 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000238F5F62390, 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 0x00000238F5F654A0, 16 bytes long.
Data: < d 8 > 20 64 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000238F5F616D0, 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 0x00000238F5F65BD0, 16 bytes long.
Data: <hc 8 > 68 63 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000238F5F65C70, 16 bytes long.
Data: <@c 8 > 40 63 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000238F5F656D0, 16 bytes long.
Data: < c 8 > 18 63 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000238F5F65900, 16 bytes long.
Data: < b 8 > F0 62 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000238F5F65B80, 16 bytes long.
Data: < b 8 > C8 62 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000238F5F658B0, 16 bytes long.
Data: < b 8 > A0 62 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000238F5F65860, 16 bytes long.
Data: <@K 8 > 40 4B F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000238F5F64B40, 40 bytes long.
Data: <`X 8 8 > 60 58 F6 F5 38 02 00 00 C0 C0 F4 F5 38 02 00 00
{261} normal block at 0x00000238F5F65810, 16 bytes long.
Data: < b 8 > 80 62 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000238F5F65A90, 16 bytes long.
Data: <Xb 8 > 58 62 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000238F5F615B0, 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 0x00000238F5F65EF0, 16 bytes long.
Data: <0b 8 > 30 62 F6 F5 38 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000238F5F66230, 992 bytes long.
Data: < ^ 8 8 > F0 5E F6 F5 38 02 00 00 B0 15 F6 F5 38 02 00 00
{93} normal block at 0x00000238F5F61BB0, 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 0x00000238F5F5E610, 16 bytes long.
Data: <` 8 > 60 EE F4 F5 38 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000238F5F4EE60, 40 bytes long.
Data: < 8 8 > 10 E6 F5 F5 38 02 00 00 B0 1B F6 F5 38 02 00 00
{70} normal block at 0x00000238F5F5EB60, 16 bytes long.
Data: < Wd > 80 EA 57 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000238F5F5E8E0, 16 bytes long.
Data: <@ Wd > 40 E9 57 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000238F5F5E480, 16 bytes long.
Data: < WTd > F8 57 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000238F5F5E4D0, 16 bytes long.
Data: < WTd > D8 57 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000238F5F5E520, 16 bytes long.
Data: <P Td > 50 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000238F5F5E700, 16 bytes long.
Data: <0 Td > 30 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000238F5F5E3E0, 16 bytes long.
Data: < Td > E0 02 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000238F5F5EA70, 16 bytes long.
Data: < Td > 10 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000238F5F5E200, 16 bytes long.
Data: <p Td > 70 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000238F5F5E1B0, 16 bytes long.
Data: < Rd > 18 C0 52 64 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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