Task 38617984
| Name | hif2a_2_A28_A11_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND6791_0 |
| Workunit | 31569548 |
| Created | 18 Apr 2026, 8:59:45 UTC |
| Sent | 18 Apr 2026, 8:59:54 UTC |
| Report deadline | 23 Apr 2026, 8:59:54 UTC |
| Received | 18 Apr 2026, 17:12:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 533156 |
| Run time | 3 hours 55 min 43 sec |
| CPU time | 2 hours 26 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 460.98 MB |
| Peak swap size | 7.91 GB |
| Peak disk usage | 3.65 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:17:28 (58624): wrapper (7.9.26016): starting
14:17:28 (58624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
14:17:29 (58624): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:17:29 (58624): 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\9\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\9\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
18:11:33 (58624): C:/Windows/system32/cmd.exe exited; CPU time 8805.625000
18:11:33 (58624): 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: 327933469 bytes.
Dumping objects ->
{3835268} normal block at 0x000001B4D1B6E0E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001B4D1B6E5B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001B4D1B6E770, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835235} normal block at 0x000001B4D1B6E070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001B4D1B6DBA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835193} normal block at 0x000001B4D5186E30, 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) : {3835180} normal block at 0x000001B4D1B64160, 8 bytes long.
Data: < WÓ´ > 00 00 57 D3 B4 01 00 00
{3833965} normal block at 0x000001B4D1B63D50, 8 bytes long.
Data: <ึѴ > E0 B8 B6 D1 B4 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B4D1B4FA60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B4D1B62840, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001B4D1B6AF60, 16 bytes long.
Data: <ا¶Ñ´ > D8 A7 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B4D1B6B1E0, 16 bytes long.
Data: <°§¶Ñ´ > B0 A7 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B4D1B638B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001B4D1B6ADD0, 16 bytes long.
Data: < §¶Ñ´ > 88 A7 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B4D1B6AA60, 16 bytes long.
Data: <`§¶Ñ´ > 60 A7 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B4D1B6AEC0, 16 bytes long.
Data: <8§¶Ñ´ > 38 A7 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B4D1B6AC40, 16 bytes long.
Data: < §¶Ñ´ > 10 A7 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B4D1B61540, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001B4D1B6ABF0, 16 bytes long.
Data: <Ø'¶Ñ´ > D8 27 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B4D1B63730, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001B4D1B6B230, 16 bytes long.
Data: <°'¶Ñ´ > B0 27 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B4D1B6B870, 16 bytes long.
Data: < '¶Ñ´ > 88 27 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B4D1B6AFB0, 16 bytes long.
Data: <`'¶Ñ´ > 60 27 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B4D1B6B0A0, 16 bytes long.
Data: <8'¶Ñ´ > 38 27 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B4D1B6B640, 16 bytes long.
Data: < '¶Ñ´ > 10 27 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B4D1B6AA10, 16 bytes long.
Data: <è&¶Ñ´ > E8 26 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B4D1B62E90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001B4D1B6ABA0, 16 bytes long.
Data: <À&¶Ñ´ > C0 26 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B4D1B626C0, 320 bytes long.
Data: < «¶Ñ´ .¶Ñ´ > A0 AB B6 D1 B4 01 00 00 90 2E B6 D1 B4 01 00 00
{278} normal block at 0x000001B4D1B6AB00, 16 bytes long.
Data: <ð¦¶Ñ´ > F0 A6 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B4D1B6B0F0, 16 bytes long.
Data: <Ȧ¶Ñ´ > C8 A6 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B4D1B637F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001B4D1B6AB50, 16 bytes long.
Data: < ¦¶Ñ´ > A0 A6 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B4D1B62EF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001B4D1B6ACE0, 16 bytes long.
Data: <襶Ѵ > E8 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B4D1B6AC90, 16 bytes long.
Data: <À¥¶Ñ´ > C0 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B4D1B6AE20, 16 bytes long.
Data: < ¥¶Ñ´ > 98 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B4D1B6AF10, 16 bytes long.
Data: <p¥¶Ñ´ > 70 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B4D1B63FD0, 16 bytes long.
Data: <H¥¶Ñ´ > 48 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B4D1B64B60, 16 bytes long.
Data: < ¥¶Ñ´ > 20 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B4D1B64840, 16 bytes long.
Data: < ¶Ñ´ > 80 13 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B4D1B61380, 40 bytes long.
Data: <@H¶Ñ´ 0n Õ´ > 40 48 B6 D1 B4 01 00 00 30 6E 18 D5 B4 01 00 00
{264} normal block at 0x000001B4D1B63F80, 16 bytes long.
Data: < ¥¶Ñ´ > 00 A5 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B4D1B642A0, 16 bytes long.
Data: <ؤ¶Ñ´ > D8 A4 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B4D1B63370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001B4D1B647A0, 16 bytes long.
Data: <°¤¶Ñ´ > B0 A4 B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B4D1B6A4B0, 992 bytes long.
Data: < G¶Ñ´ p3¶Ñ´ > A0 47 B6 D1 B4 01 00 00 70 33 B6 D1 B4 01 00 00
{96} normal block at 0x000001B4D1B63A90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001B4D1B646B0, 16 bytes long.
Data: < ¶Ñ´ > 10 1A B6 D1 B4 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B4D1B61A10, 40 bytes long.
Data: <°F¶Ñ´ :¶Ñ´ > B0 46 B6 D1 B4 01 00 00 90 3A B6 D1 B4 01 00 00
{73} normal block at 0x000001B4D1B64200, 16 bytes long.
Data: < ê Cö > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B4D1B64480, 16 bytes long.
Data: <@é Cö > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B4D1B64AC0, 16 bytes long.
Data: <øW Cö > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B4D1B644D0, 16 bytes long.
Data: <ØW Cö > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B4D1B64750, 16 bytes long.
Data: <P Cö > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B4D1B640C0, 16 bytes long.
Data: <0 Cö > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B4D1B64430, 16 bytes long.
Data: <à Cö > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B4D1B63DF0, 16 bytes long.
Data: < Cö > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B4D1B64A70, 16 bytes long.
Data: <p Cö > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B4D1B64890, 16 bytes long.
Data: < À Cö > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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