Task 38616766
| Name | p38_2_A32_A23_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND6631_2 |
| Workunit | 31568537 |
| Created | 17 Apr 2026, 22:50:51 UTC |
| Sent | 17 Apr 2026, 22:50:55 UTC |
| Report deadline | 22 Apr 2026, 22:50:55 UTC |
| Received | 19 Apr 2026, 4:28:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609605 |
| Run time | 9 hours 18 min 4 sec |
| CPU time | 9 hours 18 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,683.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.82 MB |
| Peak swap size | 5.37 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:07:00 (25148): wrapper (7.9.26016): starting
14:07:00 (25148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
14:07:02 (25148): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:07:02 (25148): 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\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 'D:\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
23:28:22 (25148): C:/Windows/system32/cmd.exe exited; CPU time 33484.015625
23:28:22 (25148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 709251831 bytes.
Dumping objects ->
{3835519} normal block at 0x00000243AF475410, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835508} normal block at 0x00000243B1177870, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835497} normal block at 0x00000243B1177C30, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835486} normal block at 0x00000243B1177930, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835475} normal block at 0x00000243B1177BD0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835444} normal block at 0x00000243AF475790, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x00000243AF46DCF0, 8 bytes long.
Data: < $±C > 00 00 24 B1 43 02 00 00
{3833961} normal block at 0x00000243AF46D7F0, 8 bytes long.
Data: <PÜE¯C > 50 DC 45 AF 43 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000243AF461190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000243AF462020, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000243AF4765B0, 16 bytes long.
Data: < oG¯C > 88 6F 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000243AF476470, 16 bytes long.
Data: <`oG¯C > 60 6F 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000243AF470200, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000243AF476650, 16 bytes long.
Data: <8oG¯C > 38 6F 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000243AF476380, 16 bytes long.
Data: < oG¯C > 10 6F 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000243AF476330, 16 bytes long.
Data: <ènG¯C > E8 6E 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000243AF476420, 16 bytes long.
Data: <ÀnG¯C > C0 6E 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000243AF475250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000243AF4762E0, 16 bytes long.
Data: <¸÷E¯C > B8 F7 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000243AF46F960, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000243AF4761A0, 16 bytes long.
Data: < ÷E¯C > 90 F7 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000243AF475ED0, 16 bytes long.
Data: <h÷E¯C > 68 F7 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000243AF4764C0, 16 bytes long.
Data: <@÷E¯C > 40 F7 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000243AF476150, 16 bytes long.
Data: < ÷E¯C > 18 F7 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000243AF4761F0, 16 bytes long.
Data: <ðöE¯C > F0 F6 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000243AF475FC0, 16 bytes long.
Data: <ÈöE¯C > C8 F6 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000243AF46FBA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000243AF476060, 16 bytes long.
Data: < öE¯C > A0 F6 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000243AF45F6A0, 320 bytes long.
Data: <``G¯C  ûF¯C > 60 60 47 AF 43 02 00 00 A0 FB 46 AF 43 02 00 00
{276} normal block at 0x00000243AF475E80, 16 bytes long.
Data: < nG¯C > A0 6E 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000243AF476740, 16 bytes long.
Data: <xnG¯C > 78 6E 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000243AF46FD80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000243AF475F70, 16 bytes long.
Data: <PnG¯C > 50 6E 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000243AF470380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000243AF476BA0, 16 bytes long.
Data: < mG¯C > 98 6D 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000243AF475CA0, 16 bytes long.
Data: <pmG¯C > 70 6D 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000243AF475DE0, 16 bytes long.
Data: <HmG¯C > 48 6D 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000243AF4763D0, 16 bytes long.
Data: < mG¯C > 20 6D 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000243AF475CF0, 16 bytes long.
Data: <ølG¯C > F8 6C 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000243AF475D90, 16 bytes long.
Data: <ÐlG¯C > D0 6C 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000243AF476BF0, 16 bytes long.
Data: < PG¯C > 90 50 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000243AF475090, 40 bytes long.
Data: <ðkG¯C WG¯C > F0 6B 47 AF 43 02 00 00 90 57 47 AF 43 02 00 00
{262} normal block at 0x00000243AF4766A0, 16 bytes long.
Data: <°lG¯C > B0 6C 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000243AF476100, 16 bytes long.
Data: < lG¯C > 88 6C 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000243AF470680, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000243AF476290, 16 bytes long.
Data: <`lG¯C > 60 6C 47 AF 43 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000243AF476C60, 992 bytes long.
Data: < bG¯C G¯C > 90 62 47 AF 43 02 00 00 80 06 47 AF 43 02 00 00
{94} normal block at 0x00000243AF46FAE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000243AF46E3D0, 16 bytes long.
Data: <ÐóE¯C > D0 F3 45 AF 43 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000243AF45F3D0, 40 bytes long.
Data: <ÐãF¯C àúF¯C > D0 E3 46 AF 43 02 00 00 E0 FA 46 AF 43 02 00 00
{71} normal block at 0x00000243AF46D930, 16 bytes long.
Data: < ê>¬÷ > 80 EA 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000243AF46D750, 16 bytes long.
Data: <@é>¬÷ > 40 E9 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000243AF46E330, 16 bytes long.
Data: <øW;¬÷ > F8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000243AF46E1F0, 16 bytes long.
Data: <ØW;¬÷ > D8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000243AF46DF70, 16 bytes long.
Data: <P ;¬÷ > 50 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000243AF46E2E0, 16 bytes long.
Data: <0 ;¬÷ > 30 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000243AF46DDE0, 16 bytes long.
Data: <à ;¬÷ > E0 02 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000243AF46E150, 16 bytes long.
Data: < ;¬÷ > 10 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000243AF46E290, 16 bytes long.
Data: <p ;¬÷ > 70 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000243AF46DB10, 16 bytes long.
Data: < À9¬÷ > 18 C0 39 AC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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