Task 38645021
| Name | shp2_A05_A25_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND2911_1 |
| Workunit | 31589340 |
| Created | 11 May 2026, 17:58:42 UTC |
| Sent | 11 May 2026, 17:58:49 UTC |
| Report deadline | 16 May 2026, 17:58:49 UTC |
| Received | 12 May 2026, 11:49:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628467 |
| Run time | 16 hours 50 min 18 sec |
| CPU time | 16 hours 50 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,212.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 916.60 MB |
| Peak swap size | 13.19 GB |
| Peak disk usage | 3.41 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:59:24 (19396): wrapper (7.9.26016): starting
11:59:24 (19396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
11:59:30 (19396): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:59:30 (19396): 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\4\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\4\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
04:48:11 (19396): C:/Windows/system32/cmd.exe exited; CPU time 60618.421875
04:48:11 (19396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 725667519 bytes.
Dumping objects ->
{3835310} normal block at 0x00000203EFDDD000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x00000203EDFF4CF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x00000203EDFF4C80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x00000203EDFF49E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x00000203EDFF4C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x00000203EFE256F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x00000203EFE3EF50, 102 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) : {3835221} normal block at 0x00000203EDFEB310, 8 bytes long.
Data: < ùí > 00 00 F9 ED 03 02 00 00
{3834573} normal block at 0x00000203EFE3F2C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000203EDFEADC0, 8 bytes long.
Data: < « î > A0 AB 01 EE 03 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000203EDFF1010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000203EDFE6470, 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 0x00000203EDFF5460, 16 bytes long.
Data: <Xhÿí > 58 68 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000203EDFF5F00, 16 bytes long.
Data: <0hÿí > 30 68 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000203EDFEF880, 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 0x00000203EDFF5730, 16 bytes long.
Data: < hÿí > 08 68 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000203EDFF5D70, 16 bytes long.
Data: <àgÿí > E0 67 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000203EDFF5EB0, 16 bytes long.
Data: <¸gÿí > B8 67 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000203EDFF5D20, 16 bytes long.
Data: < gÿí > 90 67 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000203EDFF4BA0, 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 0x00000203EDFF6180, 16 bytes long.
Data: <x÷þí > 78 F7 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000203EDFEFDC0, 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 0x00000203EDFF5550, 16 bytes long.
Data: <P÷þí > 50 F7 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000203EDFF5A00, 16 bytes long.
Data: <(÷þí > 28 F7 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000203EDFF5410, 16 bytes long.
Data: < ÷þí > 00 F7 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000203EDFF5B90, 16 bytes long.
Data: <Øöþí > D8 F6 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000203EDFF5960, 16 bytes long.
Data: <°öþí > B0 F6 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000203EDFF6310, 16 bytes long.
Data: < öþí > 88 F6 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000203EDFF0720, 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 0x00000203EDFF59B0, 16 bytes long.
Data: <`öþí > 60 F6 FE ED 03 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000203EDFEF660, 320 bytes long.
Data: <°Yÿí ÿí > B0 59 FF ED 03 02 00 00 20 07 FF ED 03 02 00 00
{275} normal block at 0x00000203EDFF5CD0, 16 bytes long.
Data: <pgÿí > 70 67 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000203EDFF56E0, 16 bytes long.
Data: <Hgÿí > 48 67 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000203EDFF02A0, 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 0x00000203EDFF5E10, 16 bytes long.
Data: < gÿí > 20 67 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000203EDFF0000, 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 0x00000203EDFF60E0, 16 bytes long.
Data: <hfÿí > 68 66 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000203EDFF6130, 16 bytes long.
Data: <@fÿí > 40 66 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000203EDFF5E60, 16 bytes long.
Data: < fÿí > 18 66 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000203EDFF5AF0, 16 bytes long.
Data: <ðeÿí > F0 65 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000203EDFF53C0, 16 bytes long.
Data: <Èeÿí > C8 65 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000203EDFF5C80, 16 bytes long.
Data: < eÿí > A0 65 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000203EDFF5640, 16 bytes long.
Data: <0Kÿí > 30 4B FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000203EDFF4B30, 40 bytes long.
Data: <@Vÿí ðVâï > 40 56 FF ED 03 02 00 00 F0 56 E2 EF 03 02 00 00
{261} normal block at 0x00000203EDFF5DC0, 16 bytes long.
Data: < eÿí > 80 65 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000203EDFF5C30, 16 bytes long.
Data: <Xeÿí > 58 65 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000203EDFF00C0, 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 0x00000203EDFF5AA0, 16 bytes long.
Data: <0eÿí > 30 65 FF ED 03 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000203EDFF6530, 992 bytes long.
Data: < Zÿí À ÿí > A0 5A FF ED 03 02 00 00 C0 00 FF ED 03 02 00 00
{93} normal block at 0x00000203EDFEFFA0, 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 0x00000203EDFEAA00, 16 bytes long.
Data: <àÒýí > E0 D2 FD ED 03 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000203EDFDD2E0, 40 bytes long.
Data: < ªþí  ÿþí > 00 AA FE ED 03 02 00 00 A0 FF FE ED 03 02 00 00
{70} normal block at 0x00000203EDFEB2C0, 16 bytes long.
Data: < êr´ö > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000203EDFEAFF0, 16 bytes long.
Data: <@ér´ö > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000203EDFEA780, 16 bytes long.
Data: <øWo´ö > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000203EDFEB0E0, 16 bytes long.
Data: <ØWo´ö > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000203EDFEAA50, 16 bytes long.
Data: <P o´ö > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000203EDFEAC80, 16 bytes long.
Data: <0 o´ö > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000203EDFEB4F0, 16 bytes long.
Data: <à o´ö > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000203EDFEB400, 16 bytes long.
Data: < o´ö > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000203EDFEB180, 16 bytes long.
Data: <p o´ö > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000203EDFEA960, 16 bytes long.
Data: < Àm´ö > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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