Task 38607978
| Name | p38_A04_A14_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND6408_0 |
| Workunit | 31561398 |
| Created | 14 Apr 2026, 15:02:41 UTC |
| Sent | 14 Apr 2026, 15:02:59 UTC |
| Report deadline | 19 Apr 2026, 15:02:59 UTC |
| Received | 15 Apr 2026, 4:22:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617454 |
| Run time | 3 hours 51 min 42 sec |
| CPU time | 3 hours 48 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 37,179.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.63 MB |
| Peak swap size | 8.48 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:31:35 (21908): wrapper (7.9.26016): starting
02:31:35 (21908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
02:31:36 (21908): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:31:36 (21908): 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 'D:\Boinc\Data\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 'D:\Boinc\Data\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
06:21:42 (21908): C:/Windows/system32/cmd.exe exited; CPU time 13688.421875
06:21:42 (21908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 244767939 bytes.
Dumping objects ->
{3835280} normal block at 0x00000239B07CCF00, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835269} normal block at 0x00000239B08602E0, 32 bytes long.
Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835258} normal block at 0x00000239B0860100, 32 bytes long.
Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74
{3835247} normal block at 0x00000239B085FC20, 32 bytes long.
Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835236} normal block at 0x00000239B0860520, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{3835205} normal block at 0x00000239B07CCDB0, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835194} normal block at 0x00000239AEB3CE00, 141 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) : {3835191} normal block at 0x00000239AEADDE70, 8 bytes long.
Data: < ¯9 > 00 00 04 AF 39 02 00 00
{3834568} normal block at 0x00000239AEB3CAC0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000239AEADD100, 8 bytes long.
Data: <°Ø¬®9 > B0 D8 AC AE 39 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000239AEAD1250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000239AEAD1900, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000239AEAE6330, 16 bytes long.
Data: < i®®9 > 98 69 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000239AEAE5E30, 16 bytes long.
Data: <pi®®9 > 70 69 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000239AEAE0A70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000239AEAE6600, 16 bytes long.
Data: <Hi®®9 > 48 69 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000239AEAE5A70, 16 bytes long.
Data: < i®®9 > 20 69 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000239AEAE5B60, 16 bytes long.
Data: <øh®®9 > F8 68 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000239AEAE5DE0, 16 bytes long.
Data: <Ðh®®9 > D0 68 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000239AEAE3AD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000239AEAE57A0, 16 bytes long.
Data: <Èאַ9 > C8 EF AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000239AEAE0A10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000239AEAE5ED0, 16 bytes long.
Data: <ʕ¨9 > A0 EF AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000239AEAE5A20, 16 bytes long.
Data: <xאַ9 > 78 EF AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000239AEAE6510, 16 bytes long.
Data: <Pאַ9 > 50 EF AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000239AEAE5840, 16 bytes long.
Data: <(אַ9 > 28 EF AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000239AEAE5BB0, 16 bytes long.
Data: < אַ9 > 00 EF AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000239AEAE6010, 16 bytes long.
Data: <Ø9 > D8 EE AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000239AEAE1730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000239AEAE6470, 16 bytes long.
Data: <°î¬®9 > B0 EE AC AE 39 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000239AEACEEB0, 320 bytes long.
Data: <pd®®9 0 ®®9 > 70 64 AE AE 39 02 00 00 30 17 AE AE 39 02 00 00
{274} normal block at 0x00000239AEAE65B0, 16 bytes long.
Data: <°h®®9 > B0 68 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000239AEAE6380, 16 bytes long.
Data: < h®®9 > 88 68 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000239AEAE0E30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000239AEAE6420, 16 bytes long.
Data: <`h®®9 > 60 68 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000239AEAE0B90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000239AEAE5D40, 16 bytes long.
Data: <¨g®®9 > A8 67 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000239AEAE6240, 16 bytes long.
Data: < g®®9 > 80 67 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000239AEAE5CF0, 16 bytes long.
Data: <Xg®®9 > 58 67 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000239AEAE5750, 16 bytes long.
Data: <0g®®9 > 30 67 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000239AEAE5890, 16 bytes long.
Data: < g®®9 > 08 67 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000239AEAE6560, 16 bytes long.
Data: <àf®®9 > E0 66 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000239AEAE5700, 16 bytes long.
Data: < 9®®9 > 80 39 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000239AEAE3980, 40 bytes long.
Data: < W®®9 °Í|°9 > 00 57 AE AE 39 02 00 00 B0 CD 7C B0 39 02 00 00
{260} normal block at 0x00000239AEAE59D0, 16 bytes long.
Data: <Àf®®9 > C0 66 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000239AEAE64C0, 16 bytes long.
Data: < f®®9 > 98 66 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000239AEAE0950, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000239AEAE5F70, 16 bytes long.
Data: <pf®®9 > 70 66 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000239AEAE6670, 992 bytes long.
Data: <p_®®9 P ®®9 > 70 5F AE AE 39 02 00 00 50 09 AE AE 39 02 00 00
{92} normal block at 0x00000239AEAE1790, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000239AEADDBA0, 16 bytes long.
Data: <ð9®®9 > F0 39 AE AE 39 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000239AEAE39F0, 40 bytes long.
Data: < Û­®9 ®®9 > A0 DB AD AE 39 02 00 00 90 17 AE AE 39 02 00 00
{69} normal block at 0x00000239AEADD790, 16 bytes long.
Data: < êÝ»÷ > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000239AEADDAB0, 16 bytes long.
Data: <@éÝ»÷ > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000239AEADD650, 16 bytes long.
Data: <øWÚ»÷ > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000239AEADD5B0, 16 bytes long.
Data: <ØWÚ»÷ > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000239AEADD970, 16 bytes long.
Data: <P Ú»÷ > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000239AEADD740, 16 bytes long.
Data: <0 Ú»÷ > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000239AEADD920, 16 bytes long.
Data: <à Ú»÷ > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000239AEADD6F0, 16 bytes long.
Data: < Ú»÷ > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000239AEADD2E0, 16 bytes long.
Data: <p Ú»÷ > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000239AEADD830, 16 bytes long.
Data: < ÀØ»÷ > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra