Task 38642934
| Name | MCL1_RE_A16_A34_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND9960_1 |
| Workunit | 31588382 |
| Created | 7 May 2026, 8:16:56 UTC |
| Sent | 7 May 2026, 8:16:58 UTC |
| Report deadline | 12 May 2026, 8:16:58 UTC |
| Received | 7 May 2026, 16:28:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650754 |
| Run time | 4 hours 45 min |
| CPU time | 4 hours 45 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,336.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 476.91 MB |
| Peak swap size | 9.50 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:01:24 (12080): wrapper (7.9.26016): starting
11:01:24 (12080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
11:01:25 (12080): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:25 (12080): 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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\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.
15:28:05 (10844): wrapper (7.9.26016): starting
15:28:05 (10844): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\BOINCdata\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:37:27 (10844): C:/Windows/system32/cmd.exe exited; CPU time 4293.500000
16:37:27 (10844): 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: 41721824 bytes.
Dumping objects ->
{1581} normal block at 0x000001A9A916F8E0, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{1570} normal block at 0x000001A9A91712B0, 32 bytes long.
Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{1559} normal block at 0x000001A9A9171AF0, 32 bytes long.
Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61
{1548} normal block at 0x000001A9A9170FB0, 32 bytes long.
Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{1537} normal block at 0x000001A9A9171610, 32 bytes long.
Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64
{1506} normal block at 0x000001A9A916F9C0, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{1495} normal block at 0x000001A9A915F9F0, 180 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) : {1492} normal block at 0x000001A9A91761C0, 8 bytes long.
Data: < > 00 00 0B A9 A9 01 00 00
{895} normal block at 0x000001A9A915F900, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x000001A9A9176170, 8 bytes long.
Data: < n > B0 6E 17 A9 A9 01 00 00
{290} normal block at 0x000001A9A915FD20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001A9A9175EF0, 16 bytes long.
Data: < m > B8 6D 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9A9175EA0, 16 bytes long.
Data: < m > 90 6D 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A9A9170D10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001A9A9176580, 16 bytes long.
Data: <hm > 68 6D 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9A91756D0, 16 bytes long.
Data: <@m > 40 6D 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A9A9175C70, 16 bytes long.
Data: < m > 18 6D 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9A9176440, 16 bytes long.
Data: < l > F0 6C 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A9A916FD40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001A9A9176120, 16 bytes long.
Data: < > 18 0B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A9A9171A90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001A9A91763F0, 16 bytes long.
Data: < > F0 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A9A9176350, 16 bytes long.
Data: < > C8 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9A9175770, 16 bytes long.
Data: < > A0 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A9A9176300, 16 bytes long.
Data: <x > 78 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A9A9175AE0, 16 bytes long.
Data: <P > 50 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A9A9175C20, 16 bytes long.
Data: <( > 28 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A9A91717F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001A9A91760D0, 16 bytes long.
Data: < > 00 0A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A9A9170A00, 320 bytes long.
Data: < ` > D0 60 17 A9 A9 01 00 00 F0 17 17 A9 A9 01 00 00
{269} normal block at 0x000001A9A9175B30, 16 bytes long.
Data: < l > D0 6C 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A9A91758B0, 16 bytes long.
Data: < l > A8 6C 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A9A91714F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001A9A91764E0, 16 bytes long.
Data: < l > 80 6C 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A9A9170EF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001A9A9175A90, 16 bytes long.
Data: < k > C8 6B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A9A91757C0, 16 bytes long.
Data: < k > A0 6B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A9A9175E50, 16 bytes long.
Data: <xk > 78 6B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A9A9176210, 16 bytes long.
Data: <Pk > 50 6B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A9A9175D60, 16 bytes long.
Data: <(k > 28 6B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A9A91765D0, 16 bytes long.
Data: < k > 00 6B 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A9A9176080, 16 bytes long.
Data: < > E0 FF 16 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A9A916FFE0, 40 bytes long.
Data: < ` > 80 60 17 A9 A9 01 00 00 C0 F9 16 A9 A9 01 00 00
{255} normal block at 0x000001A9A91763A0, 16 bytes long.
Data: < j > E0 6A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A9A91759F0, 16 bytes long.
Data: < j > B8 6A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001A9A9171730, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001A9A9175D10, 16 bytes long.
Data: < j > 90 6A 17 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001A9A9176A90, 992 bytes long.
Data: < ] 0 > 10 5D 17 A9 A9 01 00 00 30 17 17 A9 A9 01 00 00
{87} normal block at 0x000001A9A91710D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001A9A916B930, 16 bytes long.
Data: <0 > 30 FA 16 A9 A9 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001A9A916FA30, 40 bytes long.
Data: <0 > 30 B9 16 A9 A9 01 00 00 D0 10 17 A9 A9 01 00 00
{64} normal block at 0x000001A9A916BA20, 16 bytes long.
Data: < l > 80 EA 6C D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A9A916B8E0, 16 bytes long.
Data: <@ l > 40 E9 6C D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A9A916BB10, 16 bytes long.
Data: < Wi > F8 57 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A9A916B570, 16 bytes long.
Data: < Wi > D8 57 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A9A916AE90, 16 bytes long.
Data: <P i > 50 04 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A9A916B020, 16 bytes long.
Data: <0 i > 30 04 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A9A916B750, 16 bytes long.
Data: < i > E0 02 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A9A916B6B0, 16 bytes long.
Data: < i > 10 04 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A9A916B480, 16 bytes long.
Data: <p i > 70 04 69 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001A9A916B610, 16 bytes long.
Data: < g > 18 C0 67 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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