Task 38614015
| Name | p38_A27_A32_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND4038_0 |
| Workunit | 31566419 |
| Created | 17 Apr 2026, 6:36:12 UTC |
| Sent | 17 Apr 2026, 6:36:15 UTC |
| Report deadline | 22 Apr 2026, 6:36:15 UTC |
| Received | 17 Apr 2026, 14:33:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650421 |
| Run time | 7 hours 49 min 44 sec |
| CPU time | 7 hours 17 min 9 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 | 697.14 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:44:09 (36060): wrapper (7.9.26016): starting
15:44:09 (36060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_0.pdb
QB_A27_A32_0.xml
QB_A27_A32.inpcrd
QB_A27_A32_input.yaml
QB_A27_A32.pdb
QB_A27_A32.prmtop
QB_A27_A32_sys.xml
run.bat
run.sh
15:44:10 (36060): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:44:10 (36060): 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
23:32:57 (36060): C:/Windows/system32/cmd.exe exited; CPU time 26229.718750
23:32:57 (36060): 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: 570576737 bytes.
Dumping objects ->
{3835269} normal block at 0x00000166AAFD4F20, 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 0x00000166AAFD4EB0, 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 0x00000166AAFD4E40, 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 0x00000166AAFD4D60, 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 0x00000166AAFD4BA0, 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 0x00000166AD056680, 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 0x00000166AAFCD340, 8 bytes long.
Data: < H f > 00 00 48 AB 66 01 00 00
{3834033} normal block at 0x00000166AAFCDE30, 8 bytes long.
Data: < f > C0 D5 FB AA 66 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000166AAFC12E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000166AAFC17B0, 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 0x00000166AAFD5E60, 16 bytes long.
Data: < h f > D8 68 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000166AAFD61D0, 16 bytes long.
Data: < h f > B0 68 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000166AAFD11E0, 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 0x00000166AAFD5B40, 16 bytes long.
Data: < h f > 88 68 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000166AAFD6130, 16 bytes long.
Data: <`h f > 60 68 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000166AAFD6090, 16 bytes long.
Data: <8h f > 38 68 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000166AAFD6360, 16 bytes long.
Data: < h f > 10 68 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000166AAFD49E0, 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 0x00000166AAFD6040, 16 bytes long.
Data: <X f > 58 B3 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000166AAFD1480, 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 0x00000166AAFD6310, 16 bytes long.
Data: <0 f > 30 B3 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000166AAFD5690, 16 bytes long.
Data: < f > 08 B3 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000166AAFD5FA0, 16 bytes long.
Data: < f > E0 B2 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000166AAFD5960, 16 bytes long.
Data: < f > B8 B2 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000166AAFD5910, 16 bytes long.
Data: < f > 90 B2 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000166AAFD5730, 16 bytes long.
Data: <h f > 68 B2 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000166AAFD1240, 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 0x00000166AAFD6180, 16 bytes long.
Data: <@ f > 40 B2 FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000166AAFBB240, 320 bytes long.
Data: < a f @ f > 80 61 FD AA 66 01 00 00 40 12 FD AA 66 01 00 00
{270} normal block at 0x00000166AAFD5E10, 16 bytes long.
Data: < g f > F0 67 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000166AAFD5640, 16 bytes long.
Data: < g f > C8 67 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000166AAFD1180, 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 0x00000166AAFD5F50, 16 bytes long.
Data: < g f > A0 67 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000166AAFD0D60, 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 0x00000166AAFD5F00, 16 bytes long.
Data: < f f > E8 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000166AAFD5A50, 16 bytes long.
Data: < f f > C0 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000166AAFD58C0, 16 bytes long.
Data: < f f > 98 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000166AAFD5A00, 16 bytes long.
Data: <pf f > 70 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000166AAFD59B0, 16 bytes long.
Data: <Hf f > 48 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000166AAFD5D70, 16 bytes long.
Data: < f f > 20 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000166AAFD5FF0, 16 bytes long.
Data: < L f > 10 4C FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000166AAFD4C10, 40 bytes long.
Data: < _ f f f > F0 5F FD AA 66 01 00 00 80 66 05 AD 66 01 00 00
{256} normal block at 0x00000166AAFD5820, 16 bytes long.
Data: < f f > 00 66 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000166AAFD56E0, 16 bytes long.
Data: < e f > D8 65 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000166AAFD1060, 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 0x00000166AAFD55F0, 16 bytes long.
Data: < e f > B0 65 FD AA 66 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000166AAFD65B0, 992 bytes long.
Data: < U f ` f > F0 55 FD AA 66 01 00 00 60 10 FD AA 66 01 00 00
{88} normal block at 0x00000166AAFD0F40, 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 0x00000166AAFCDCA0, 16 bytes long.
Data: < f > C0 EC FB AA 66 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000166AAFBECC0, 40 bytes long.
Data: < f @ f > A0 DC FC AA 66 01 00 00 40 0F FD AA 66 01 00 00
{63} normal block at 0x00000166AAFCDBB0, 16 bytes long.
Data: < > 80 EA ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000166AAFCD750, 16 bytes long.
Data: <@ > 40 E9 ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000166AAFCDAC0, 16 bytes long.
Data: < W > F8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000166AAFCDB60, 16 bytes long.
Data: < W > D8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000166AAFCD2F0, 16 bytes long.
Data: <P > 50 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000166AAFCDCF0, 16 bytes long.
Data: <0 > 30 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000166AAFCDD40, 16 bytes long.
Data: < > E0 02 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000166AAFCD980, 16 bytes long.
Data: < > 10 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000166AAFCDA70, 16 bytes long.
Data: <p > 70 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000166AAFCD840, 16 bytes long.
Data: < > 18 C0 E8 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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