Task 38613969
| Name | MCL1_A14_A04_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND2600_0 |
| Workunit | 31566378 |
| Created | 17 Apr 2026, 5:32:39 UTC |
| Sent | 17 Apr 2026, 5:32:46 UTC |
| Report deadline | 22 Apr 2026, 5:32:46 UTC |
| Received | 17 Apr 2026, 8:54:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 3 hours 21 min 15 sec |
| CPU time | 3 hours 10 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.25 MB |
| Peak swap size | 9.53 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:34:25 (64760): wrapper (7.9.26016): starting
07:34:25 (64760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
07:34:26 (64760): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:34:26 (64760): 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
10:54:09 (64760): C:/Windows/system32/cmd.exe exited; CPU time 11432.453125
10:54:09 (64760): 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: 315500497 bytes.
Dumping objects ->
{3835226} normal block at 0x000001A4D89D6440, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001A4D89D6980, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001A4D89D60C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x000001A4D89D62F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001A4D89D6D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x000001A4D6B6B060, 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) : {3835138} normal block at 0x000001A4D6B3D2F0, 8 bytes long.
Data: < ®Ö¤ > 00 00 AE D6 A4 01 00 00
{3833985} normal block at 0x000001A4D6B3C940, 8 bytes long.
Data: < o ؤ > A0 6F 9D D8 A4 01 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001A4D6B397D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001A4D6B305B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x000001A4D6B482A0, 16 bytes long.
Data: < ´Ö¤ > 18 8D B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001A4D6B48200, 16 bytes long.
Data: <ðŒ´Ö¤ > F0 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001A4D6B44E80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x000001A4D6B480C0, 16 bytes long.
Data: <ÈŒ´Ö¤ > C8 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001A4D6B48980, 16 bytes long.
Data: < Œ´Ö¤ > A0 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A4D6B48070, 16 bytes long.
Data: <xŒ´Ö¤ > 78 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001A4D6B47FD0, 16 bytes long.
Data: <PŒ´Ö¤ > 50 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A4D6B46560, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x000001A4D6B47F80, 16 bytes long.
Data: <¸"³Ö¤ > B8 22 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A4D6B45360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x000001A4D6B47E40, 16 bytes long.
Data: < "³Ö¤ > 90 22 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A4D6B47AD0, 16 bytes long.
Data: <h"³Ö¤ > 68 22 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A4D6B47DF0, 16 bytes long.
Data: <@"³Ö¤ > 40 22 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A4D6B48020, 16 bytes long.
Data: < "³Ö¤ > 18 22 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A4D6B48160, 16 bytes long.
Data: <ð!³Ö¤ > F0 21 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A4D6B47D50, 16 bytes long.
Data: <È!³Ö¤ > C8 21 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A4D6B44BE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x000001A4D6B481B0, 16 bytes long.
Data: < !³Ö¤ > A0 21 B3 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A4D6B321A0, 320 bytes long.
Data: <° ´Ö¤ àK´Ö¤ > B0 81 B4 D6 A4 01 00 00 E0 4B B4 D6 A4 01 00 00
{288} normal block at 0x000001A4D6B47B70, 16 bytes long.
Data: <0Œ´Ö¤ > 30 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A4D6B48520, 16 bytes long.
Data: < Œ´Ö¤ > 08 8C B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A4D6B44CA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x000001A4D6B47B20, 16 bytes long.
Data: <à‹´Ö¤ > E0 8B B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A4D6B45000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x000001A4D6B47D00, 16 bytes long.
Data: <(‹´Ö¤ > 28 8B B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A4D6B47DA0, 16 bytes long.
Data: < ‹´Ö¤ > 00 8B B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A4D6B48110, 16 bytes long.
Data: <ØŠ´Ö¤ > D8 8A B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A4D6B47C60, 16 bytes long.
Data: <°Š´Ö¤ > B0 8A B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A4D6B48610, 16 bytes long.
Data: < Š´Ö¤ > 88 8A B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A4D6B47F30, 16 bytes long.
Data: <`Š´Ö¤ > 60 8A B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A4D6B47EE0, 16 bytes long.
Data: <0c´Ö¤ > 30 63 B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A4D6B46330, 40 bytes long.
Data: <à~´Ö¤ `°¶Ö¤ > E0 7E B4 D6 A4 01 00 00 60 B0 B6 D6 A4 01 00 00
{274} normal block at 0x000001A4D6B486B0, 16 bytes long.
Data: <@Š´Ö¤ > 40 8A B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A4D6B47E90, 16 bytes long.
Data: < Š´Ö¤ > 18 8A B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A4D6B45180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x000001A4D6B488E0, 16 bytes long.
Data: <ð‰´Ö¤ > F0 89 B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A4D6B489F0, 992 bytes long.
Data: <à ´Ö¤ Q´Ö¤ > E0 88 B4 D6 A4 01 00 00 80 51 B4 D6 A4 01 00 00
{106} normal block at 0x000001A4D6B44AC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x000001A4D6B3CD50, 16 bytes long.
Data: < c´Ö¤ > A0 63 B4 D6 A4 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001A4D6B463A0, 40 bytes long.
Data: <Pͳ֤ ÀJ´Ö¤ > 50 CD B3 D6 A4 01 00 00 C0 4A B4 D6 A4 01 00 00
{83} normal block at 0x000001A4D6B3CC60, 16 bytes long.
Data: < êòiö > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001A4D6B3CC10, 16 bytes long.
Data: <@éòiö > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001A4D6B3C8F0, 16 bytes long.
Data: <øWïiö > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001A4D6B3CF80, 16 bytes long.
Data: <ØWïiö > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001A4D6B3CDA0, 16 bytes long.
Data: <P ïiö > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001A4D6B3C710, 16 bytes long.
Data: <0 ïiö > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001A4D6B3CB70, 16 bytes long.
Data: <à ïiö > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A4D6B3CDF0, 16 bytes long.
Data: < ïiö > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A4D6B3CAD0, 16 bytes long.
Data: <p ïiö > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A4D6B3CCB0, 16 bytes long.
Data: < Àíiö > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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